LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.509 3.509 3.509 Created orthogonal box = (0 0 0) to (35.09 35.09 35.09) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (35.09 35.09 35.09) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43206.6024531732 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_971738391444_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3234.5883 -3234.5883 -3300 -3300 253.15 253.15 43206.602 43206.602 1617.0499 1617.0499 1000 -3222.8213 -3222.8213 -3288.6462 -3288.6462 254.74904 254.74904 47043.203 47043.203 149.93702 149.93702 Loop time of 17.4322 on 1 procs for 1000 steps with 2000 atoms Performance: 4.956 ns/day, 4.842 hours/ns, 57.365 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.235 | 17.235 | 17.235 | 0.0 | 98.87 Neigh | 0.11675 | 0.11675 | 0.11675 | 0.0 | 0.67 Comm | 0.013995 | 0.013995 | 0.013995 | 0.0 | 0.08 Output | 0.00012239 | 0.00012239 | 0.00012239 | 0.0 | 0.00 Modify | 0.061289 | 0.061289 | 0.061289 | 0.0 | 0.35 Other | | 0.005067 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3278 ave 3278 max 3278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119654 ave 119654 max 119654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119654 Ave neighs/atom = 59.827 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3222.8213 -3222.8213 -3288.6462 -3288.6462 254.74904 254.74904 47043.203 47043.203 149.93702 149.93702 2000 -3223.9199 -3223.9199 -3287.0173 -3287.0173 244.19322 244.19322 47180.094 47180.094 -143.17912 -143.17912 Loop time of 17.305 on 1 procs for 1000 steps with 2000 atoms Performance: 4.993 ns/day, 4.807 hours/ns, 57.787 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.124 | 17.124 | 17.124 | 0.0 | 98.96 Neigh | 0.103 | 0.103 | 0.103 | 0.0 | 0.60 Comm | 0.013399 | 0.013399 | 0.013399 | 0.0 | 0.08 Output | 3.6178e-05 | 3.6178e-05 | 3.6178e-05 | 0.0 | 0.00 Modify | 0.059589 | 0.059589 | 0.059589 | 0.0 | 0.34 Other | | 0.00456 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3297 ave 3297 max 3297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119606 ave 119606 max 119606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119606 Ave neighs/atom = 59.803 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3223.9199 -3223.9199 -3287.0173 -3287.0173 244.19322 244.19322 47180.094 47180.094 -143.17912 -143.17912 3000 -3219.9491 -3219.9491 -3286.0129 -3286.0129 255.674 255.674 47143.195 47143.195 -70.368364 -70.368364 Loop time of 17.2559 on 1 procs for 1000 steps with 2000 atoms Performance: 5.007 ns/day, 4.793 hours/ns, 57.951 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.072 | 17.072 | 17.072 | 0.0 | 98.93 Neigh | 0.10688 | 0.10688 | 0.10688 | 0.0 | 0.62 Comm | 0.013427 | 0.013427 | 0.013427 | 0.0 | 0.08 Output | 3.727e-05 | 3.727e-05 | 3.727e-05 | 0.0 | 0.00 Modify | 0.059401 | 0.059401 | 0.059401 | 0.0 | 0.34 Other | | 0.004508 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3295 ave 3295 max 3295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119648 ave 119648 max 119648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119648 Ave neighs/atom = 59.824 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3219.9491 -3219.9491 -3286.0129 -3286.0129 255.674 255.674 47143.195 47143.195 -70.368364 -70.368364 4000 -3225.9196 -3225.9196 -3290.4066 -3290.4066 249.57134 249.57134 47118.985 47118.985 -27.885893 -27.885893 Loop time of 17.214 on 1 procs for 1000 steps with 2000 atoms Performance: 5.019 ns/day, 4.782 hours/ns, 58.092 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.032 | 17.032 | 17.032 | 0.0 | 98.94 Neigh | 0.10468 | 0.10468 | 0.10468 | 0.0 | 0.61 Comm | 0.013349 | 0.013349 | 0.013349 | 0.0 | 0.08 Output | 3.709e-05 | 3.709e-05 | 3.709e-05 | 0.0 | 0.00 Modify | 0.059325 | 0.059325 | 0.059325 | 0.0 | 0.34 Other | | 0.004518 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3309 ave 3309 max 3309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119916 ave 119916 max 119916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119916 Ave neighs/atom = 59.958 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3225.9196 -3225.9196 -3290.4066 -3290.4066 249.57134 249.57134 47118.985 47118.985 -27.885893 -27.885893 5000 -3228.2151 -3228.2151 -3292.6334 -3292.6334 249.30554 249.30554 47182.845 47182.845 -154.08904 -154.08904 Loop time of 17.3559 on 1 procs for 1000 steps with 2000 atoms Performance: 4.978 ns/day, 4.821 hours/ns, 57.617 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.18 | 17.18 | 17.18 | 0.0 | 98.99 Neigh | 0.098426 | 0.098426 | 0.098426 | 0.0 | 0.57 Comm | 0.013356 | 0.013356 | 0.013356 | 0.0 | 0.08 Output | 2.2452e-05 | 2.2452e-05 | 2.2452e-05 | 0.0 | 0.00 Modify | 0.059534 | 0.059534 | 0.059534 | 0.0 | 0.34 Other | | 0.004517 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119734 ave 119734 max 119734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119734 Ave neighs/atom = 59.867 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 246.251511464279, Press = -153.418978262809 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3228.2151 -3228.2151 -3292.6334 -3292.6334 249.30554 249.30554 47182.845 47182.845 -154.08904 -154.08904 6000 -3229.1008 -3229.1008 -3293.0129 -3293.0129 247.34623 247.34623 47133.827 47133.827 111.96272 111.96272 Loop time of 17.4557 on 1 procs for 1000 steps with 2000 atoms Performance: 4.950 ns/day, 4.849 hours/ns, 57.288 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.273 | 17.273 | 17.273 | 0.0 | 98.96 Neigh | 0.10265 | 0.10265 | 0.10265 | 0.0 | 0.59 Comm | 0.013322 | 0.013322 | 0.013322 | 0.0 | 0.08 Output | 2.2412e-05 | 2.2412e-05 | 2.2412e-05 | 0.0 | 0.00 Modify | 0.061628 | 0.061628 | 0.061628 | 0.0 | 0.35 Other | | 0.004574 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3341 ave 3341 max 3341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119384 ave 119384 max 119384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119384 Ave neighs/atom = 59.692 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 251.388444898232, Press = -1.22056923017214 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -3229.1008 -3229.1008 -3293.0129 -3293.0129 247.34623 247.34623 47133.827 47133.827 111.96272 111.96272 7000 -3227.2709 -3227.2709 -3292.468 -3292.468 252.3197 252.3197 47115.921 47115.921 73.545933 73.545933 Loop time of 17.3798 on 1 procs for 1000 steps with 2000 atoms Performance: 4.971 ns/day, 4.828 hours/ns, 57.538 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.198 | 17.198 | 17.198 | 0.0 | 98.96 Neigh | 0.10195 | 0.10195 | 0.10195 | 0.0 | 0.59 Comm | 0.013388 | 0.013388 | 0.013388 | 0.0 | 0.08 Output | 3.4595e-05 | 3.4595e-05 | 3.4595e-05 | 0.0 | 0.00 Modify | 0.061613 | 0.061613 | 0.061613 | 0.0 | 0.35 Other | | 0.004556 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119534 ave 119534 max 119534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119534 Ave neighs/atom = 59.767 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.315886382932, Press = -0.322246136062508 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -3227.2709 -3227.2709 -3292.468 -3292.468 252.3197 252.3197 47115.921 47115.921 73.545933 73.545933 8000 -3226.8202 -3226.8202 -3292.5642 -3292.5642 254.43624 254.43624 47186.751 47186.751 -43.136787 -43.136787 Loop time of 17.4534 on 1 procs for 1000 steps with 2000 atoms Performance: 4.950 ns/day, 4.848 hours/ns, 57.295 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.272 | 17.272 | 17.272 | 0.0 | 98.96 Neigh | 0.10223 | 0.10223 | 0.10223 | 0.0 | 0.59 Comm | 0.013466 | 0.013466 | 0.013466 | 0.0 | 0.08 Output | 2.2081e-05 | 2.2081e-05 | 2.2081e-05 | 0.0 | 0.00 Modify | 0.061612 | 0.061612 | 0.061612 | 0.0 | 0.35 Other | | 0.004569 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119588 ave 119588 max 119588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119588 Ave neighs/atom = 59.794 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.702170018395, Press = -7.8723790566248 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -3226.8202 -3226.8202 -3292.5642 -3292.5642 254.43624 254.43624 47186.751 47186.751 -43.136787 -43.136787 9000 -3226.3604 -3226.3604 -3290.9633 -3290.9633 250.01974 250.01974 47108.442 47108.442 35.327274 35.327274 Loop time of 17.4216 on 1 procs for 1000 steps with 2000 atoms Performance: 4.959 ns/day, 4.839 hours/ns, 57.400 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.235 | 17.235 | 17.235 | 0.0 | 98.93 Neigh | 0.10718 | 0.10718 | 0.10718 | 0.0 | 0.62 Comm | 0.01344 | 0.01344 | 0.01344 | 0.0 | 0.08 Output | 2.678e-05 | 2.678e-05 | 2.678e-05 | 0.0 | 0.00 Modify | 0.061586 | 0.061586 | 0.061586 | 0.0 | 0.35 Other | | 0.004531 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119840 ave 119840 max 119840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119840 Ave neighs/atom = 59.92 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.741197370255, Press = 3.76121260371078 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -3226.3604 -3226.3604 -3290.9633 -3290.9633 250.01974 250.01974 47108.442 47108.442 35.327274 35.327274 10000 -3227.4558 -3227.4558 -3291.1923 -3291.1923 246.66679 246.66679 47368.127 47368.127 -540.43976 -540.43976 Loop time of 17.4821 on 1 procs for 1000 steps with 2000 atoms Performance: 4.942 ns/day, 4.856 hours/ns, 57.201 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.295 | 17.295 | 17.295 | 0.0 | 98.93 Neigh | 0.10715 | 0.10715 | 0.10715 | 0.0 | 0.61 Comm | 0.014058 | 0.014058 | 0.014058 | 0.0 | 0.08 Output | 3.3282e-05 | 3.3282e-05 | 3.3282e-05 | 0.0 | 0.00 Modify | 0.0616 | 0.0616 | 0.0616 | 0.0 | 0.35 Other | | 0.004577 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119392 ave 119392 max 119392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119392 Ave neighs/atom = 59.696 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.855397441521, Press = -9.0806533512901 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -3227.4558 -3227.4558 -3291.1923 -3291.1923 246.66679 246.66679 47368.127 47368.127 -540.43976 -540.43976 11000 -3227.7384 -3227.7384 -3293.0792 -3293.0792 252.87581 252.87581 46899.883 46899.883 596.67403 596.67403 Loop time of 17.4616 on 1 procs for 1000 steps with 2000 atoms Performance: 4.948 ns/day, 4.850 hours/ns, 57.268 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.279 | 17.279 | 17.279 | 0.0 | 98.96 Neigh | 0.10276 | 0.10276 | 0.10276 | 0.0 | 0.59 Comm | 0.013386 | 0.013386 | 0.013386 | 0.0 | 0.08 Output | 2.2372e-05 | 2.2372e-05 | 2.2372e-05 | 0.0 | 0.00 Modify | 0.061492 | 0.061492 | 0.061492 | 0.0 | 0.35 Other | | 0.00457 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120478 ave 120478 max 120478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120478 Ave neighs/atom = 60.239 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.679160472591, Press = -1.13606764936915 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3227.7384 -3227.7384 -3293.0792 -3293.0792 252.87581 252.87581 46899.883 46899.883 596.67403 596.67403 12000 -3225.0344 -3225.0344 -3291.2735 -3291.2735 256.35196 256.35196 47283.38 47283.38 -219.62885 -219.62885 Loop time of 17.4321 on 1 procs for 1000 steps with 2000 atoms Performance: 4.956 ns/day, 4.842 hours/ns, 57.365 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.25 | 17.25 | 17.25 | 0.0 | 98.96 Neigh | 0.10257 | 0.10257 | 0.10257 | 0.0 | 0.59 Comm | 0.013387 | 0.013387 | 0.013387 | 0.0 | 0.08 Output | 2.2492e-05 | 2.2492e-05 | 2.2492e-05 | 0.0 | 0.00 Modify | 0.061521 | 0.061521 | 0.061521 | 0.0 | 0.35 Other | | 0.004552 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3345 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119440 ave 119440 max 119440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119440 Ave neighs/atom = 59.72 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.45569125591, Press = 0.120138291124761 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -3225.0344 -3225.0344 -3291.2735 -3291.2735 256.35196 256.35196 47283.38 47283.38 -219.62885 -219.62885 13000 -3226.1328 -3226.1328 -3290.9351 -3290.9351 250.79129 250.79129 47197.203 47197.203 -65.788677 -65.788677 Loop time of 17.4305 on 1 procs for 1000 steps with 2000 atoms Performance: 4.957 ns/day, 4.842 hours/ns, 57.371 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.254 | 17.254 | 17.254 | 0.0 | 98.99 Neigh | 0.096966 | 0.096966 | 0.096966 | 0.0 | 0.56 Comm | 0.013463 | 0.013463 | 0.013463 | 0.0 | 0.08 Output | 2.3615e-05 | 2.3615e-05 | 2.3615e-05 | 0.0 | 0.00 Modify | 0.061543 | 0.061543 | 0.061543 | 0.0 | 0.35 Other | | 0.004547 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119642 ave 119642 max 119642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119642 Ave neighs/atom = 59.821 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.559895184713, Press = -0.712681176861988 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -3226.1328 -3226.1328 -3290.9351 -3290.9351 250.79129 250.79129 47197.203 47197.203 -65.788677 -65.788677 14000 -3228.707 -3228.707 -3292.4983 -3292.4983 246.8787 246.8787 47089.515 47089.515 41.312184 41.312184 Loop time of 17.428 on 1 procs for 1000 steps with 2000 atoms Performance: 4.958 ns/day, 4.841 hours/ns, 57.379 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.251 | 17.251 | 17.251 | 0.0 | 98.99 Neigh | 0.097208 | 0.097208 | 0.097208 | 0.0 | 0.56 Comm | 0.013407 | 0.013407 | 0.013407 | 0.0 | 0.08 Output | 9.597e-05 | 9.597e-05 | 9.597e-05 | 0.0 | 0.00 Modify | 0.061537 | 0.061537 | 0.061537 | 0.0 | 0.35 Other | | 0.004576 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119618 ave 119618 max 119618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119618 Ave neighs/atom = 59.809 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.490566398972, Press = -1.00929100260349 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -3228.707 -3228.707 -3292.4983 -3292.4983 246.8787 246.8787 47089.515 47089.515 41.312184 41.312184 15000 -3228.154 -3228.154 -3293.0425 -3293.0425 251.12519 251.12519 47165.667 47165.667 -145.32617 -145.32617 Loop time of 17.4475 on 1 procs for 1000 steps with 2000 atoms Performance: 4.952 ns/day, 4.847 hours/ns, 57.315 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.27 | 17.27 | 17.27 | 0.0 | 98.98 Neigh | 0.097881 | 0.097881 | 0.097881 | 0.0 | 0.56 Comm | 0.013361 | 0.013361 | 0.013361 | 0.0 | 0.08 Output | 2.6259e-05 | 2.6259e-05 | 2.6259e-05 | 0.0 | 0.00 Modify | 0.061546 | 0.061546 | 0.061546 | 0.0 | 0.35 Other | | 0.004548 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3303 ave 3303 max 3303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119812 ave 119812 max 119812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119812 Ave neighs/atom = 59.906 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.567784917718, Press = -0.214131081582349 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -3228.154 -3228.154 -3293.0425 -3293.0425 251.12519 251.12519 47165.667 47165.667 -145.32617 -145.32617 16000 -3226.1221 -3226.1221 -3291.4251 -3291.4251 252.7294 252.7294 47211.657 47211.657 -38.902418 -38.902418 Loop time of 17.462 on 1 procs for 1000 steps with 2000 atoms Performance: 4.948 ns/day, 4.851 hours/ns, 57.267 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.28 | 17.28 | 17.28 | 0.0 | 98.96 Neigh | 0.10198 | 0.10198 | 0.10198 | 0.0 | 0.58 Comm | 0.013425 | 0.013425 | 0.013425 | 0.0 | 0.08 Output | 2.5277e-05 | 2.5277e-05 | 2.5277e-05 | 0.0 | 0.00 Modify | 0.061554 | 0.061554 | 0.061554 | 0.0 | 0.35 Other | | 0.004535 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3341 ave 3341 max 3341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119480 ave 119480 max 119480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119480 Ave neighs/atom = 59.74 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.679404606097, Press = -3.36273201131441 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -3226.1221 -3226.1221 -3291.4251 -3291.4251 252.7294 252.7294 47211.657 47211.657 -38.902418 -38.902418 17000 -3227.6245 -3227.6245 -3291.18 -3291.18 245.96622 245.96622 47051.692 47051.692 130.56025 130.56025 Loop time of 17.4699 on 1 procs for 1000 steps with 2000 atoms Performance: 4.946 ns/day, 4.853 hours/ns, 57.241 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.283 | 17.283 | 17.283 | 0.0 | 98.93 Neigh | 0.10695 | 0.10695 | 0.10695 | 0.0 | 0.61 Comm | 0.013493 | 0.013493 | 0.013493 | 0.0 | 0.08 Output | 3.3673e-05 | 3.3673e-05 | 3.3673e-05 | 0.0 | 0.00 Modify | 0.061623 | 0.061623 | 0.061623 | 0.0 | 0.35 Other | | 0.004567 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120044 ave 120044 max 120044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120044 Ave neighs/atom = 60.022 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.880096917063, Press = 2.55306216357994 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -3227.6245 -3227.6245 -3291.18 -3291.18 245.96622 245.96622 47051.692 47051.692 130.56025 130.56025 18000 -3227.9608 -3227.9608 -3291.5529 -3291.5529 246.10813 246.10813 47238.613 47238.613 -168.97739 -168.97739 Loop time of 17.4432 on 1 procs for 1000 steps with 2000 atoms Performance: 4.953 ns/day, 4.845 hours/ns, 57.329 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.266 | 17.266 | 17.266 | 0.0 | 98.99 Neigh | 0.097414 | 0.097414 | 0.097414 | 0.0 | 0.56 Comm | 0.013406 | 0.013406 | 0.013406 | 0.0 | 0.08 Output | 2.2613e-05 | 2.2613e-05 | 2.2613e-05 | 0.0 | 0.00 Modify | 0.06162 | 0.06162 | 0.06162 | 0.0 | 0.35 Other | | 0.004568 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119296 ave 119296 max 119296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119296 Ave neighs/atom = 59.648 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.935214101911, Press = -2.46927258579648 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -3227.9608 -3227.9608 -3291.5529 -3291.5529 246.10813 246.10813 47238.613 47238.613 -168.97739 -168.97739 19000 -3225.9928 -3225.9928 -3290.5535 -3290.5535 249.85636 249.85636 47026.622 47026.622 264.72769 264.72769 Loop time of 17.4581 on 1 procs for 1000 steps with 2000 atoms Performance: 4.949 ns/day, 4.849 hours/ns, 57.280 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.281 | 17.281 | 17.281 | 0.0 | 98.99 Neigh | 0.097512 | 0.097512 | 0.097512 | 0.0 | 0.56 Comm | 0.013337 | 0.013337 | 0.013337 | 0.0 | 0.08 Output | 2.2272e-05 | 2.2272e-05 | 2.2272e-05 | 0.0 | 0.00 Modify | 0.061538 | 0.061538 | 0.061538 | 0.0 | 0.35 Other | | 0.004549 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120180 ave 120180 max 120180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120180 Ave neighs/atom = 60.09 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.899123667607, Press = 1.00514300242394 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -3225.9928 -3225.9928 -3290.5535 -3290.5535 249.85636 249.85636 47026.622 47026.622 264.72769 264.72769 20000 -3226.3193 -3226.3193 -3291.0719 -3291.0719 250.59943 250.59943 47414.229 47414.229 -540.59888 -540.59888 Loop time of 17.4153 on 1 procs for 1000 steps with 2000 atoms Performance: 4.961 ns/day, 4.838 hours/ns, 57.421 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.233 | 17.233 | 17.233 | 0.0 | 98.95 Neigh | 0.10298 | 0.10298 | 0.10298 | 0.0 | 0.59 Comm | 0.01343 | 0.01343 | 0.01343 | 0.0 | 0.08 Output | 3.4074e-05 | 3.4074e-05 | 3.4074e-05 | 0.0 | 0.00 Modify | 0.061559 | 0.061559 | 0.061559 | 0.0 | 0.35 Other | | 0.004557 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329 ave 3329 max 3329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119112 ave 119112 max 119112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119112 Ave neighs/atom = 59.556 Neighbor list builds = 21 Dangerous builds = 0 47151.1121087446 LAMMPS calculation completed 1 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -3218.2572 -3218.2572 -3287.1953 -3287.1953 266.79723 266.79723 47129.125 47129.125 258.60814 258.60814 21000 -3217.1207 -3217.1207 -3286.1683 -3286.1683 267.22113 267.22113 47144.889 47144.889 198.19338 198.19338 Loop time of 17.3421 on 1 procs for 1000 steps with 2000 atoms Performance: 4.982 ns/day, 4.817 hours/ns, 57.663 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.16 | 17.16 | 17.16 | 0.0 | 98.95 Neigh | 0.10302 | 0.10302 | 0.10302 | 0.0 | 0.59 Comm | 0.013341 | 0.013341 | 0.013341 | 0.0 | 0.08 Output | 2.3013e-05 | 2.3013e-05 | 2.3013e-05 | 0.0 | 0.00 Modify | 0.061528 | 0.061528 | 0.061528 | 0.0 | 0.35 Other | | 0.004566 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119606 ave 119606 max 119606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119606 Ave neighs/atom = 59.803 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.552906290757, Press = 2.45371606876736 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -3217.1207 -3217.1207 -3286.1683 -3286.1683 267.22113 267.22113 47144.889 47144.889 198.19338 198.19338 22000 -3218.5834 -3218.5834 -3288.6858 -3288.6858 271.30365 271.30365 47357.103 47357.103 -277.35392 -277.35392 Loop time of 17.3437 on 1 procs for 1000 steps with 2000 atoms Performance: 4.982 ns/day, 4.818 hours/ns, 57.658 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.16 | 17.16 | 17.16 | 0.0 | 98.94 Neigh | 0.1038 | 0.1038 | 0.1038 | 0.0 | 0.60 Comm | 0.013308 | 0.013308 | 0.013308 | 0.0 | 0.08 Output | 2.8473e-05 | 2.8473e-05 | 2.8473e-05 | 0.0 | 0.00 Modify | 0.061612 | 0.061612 | 0.061612 | 0.0 | 0.36 Other | | 0.004564 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3354 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119356 ave 119356 max 119356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119356 Ave neighs/atom = 59.678 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.592784668806, Press = 0.426672478421753 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -3218.5834 -3218.5834 -3288.6858 -3288.6858 271.30365 271.30365 47357.103 47357.103 -277.35392 -277.35392 23000 -3215.9731 -3215.9731 -3287.1299 -3287.1299 275.38403 275.38403 47234.428 47234.428 158.08133 158.08133 Loop time of 17.3627 on 1 procs for 1000 steps with 2000 atoms Performance: 4.976 ns/day, 4.823 hours/ns, 57.595 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.175 | 17.175 | 17.175 | 0.0 | 98.92 Neigh | 0.1084 | 0.1084 | 0.1084 | 0.0 | 0.62 Comm | 0.013349 | 0.013349 | 0.013349 | 0.0 | 0.08 Output | 2.1501e-05 | 2.1501e-05 | 2.1501e-05 | 0.0 | 0.00 Modify | 0.061599 | 0.061599 | 0.061599 | 0.0 | 0.35 Other | | 0.004548 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3321 ave 3321 max 3321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119614 ave 119614 max 119614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119614 Ave neighs/atom = 59.807 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.64469868917, Press = -0.305078688221381 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -3215.9731 -3215.9731 -3287.1299 -3287.1299 275.38403 275.38403 47234.428 47234.428 158.08133 158.08133 24000 -3214.1876 -3214.1876 -3287.0837 -3287.0837 282.1155 282.1155 47170.336 47170.336 188.51772 188.51772 Loop time of 17.3861 on 1 procs for 1000 steps with 2000 atoms Performance: 4.969 ns/day, 4.829 hours/ns, 57.517 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.198 | 17.198 | 17.198 | 0.0 | 98.92 Neigh | 0.10833 | 0.10833 | 0.10833 | 0.0 | 0.62 Comm | 0.013401 | 0.013401 | 0.013401 | 0.0 | 0.08 Output | 2.2001e-05 | 2.2001e-05 | 2.2001e-05 | 0.0 | 0.00 Modify | 0.061602 | 0.061602 | 0.061602 | 0.0 | 0.35 Other | | 0.004564 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119704 ave 119704 max 119704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119704 Ave neighs/atom = 59.852 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.733736404328, Press = 1.73435042012427 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -3214.1876 -3214.1876 -3287.0837 -3287.0837 282.1155 282.1155 47170.336 47170.336 188.51772 188.51772 25000 -3217.5083 -3217.5083 -3287.8352 -3287.8352 272.17247 272.17247 47338.257 47338.257 -189.69947 -189.69947 Loop time of 17.3535 on 1 procs for 1000 steps with 2000 atoms Performance: 4.979 ns/day, 4.820 hours/ns, 57.625 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.166 | 17.166 | 17.166 | 0.0 | 98.92 Neigh | 0.10841 | 0.10841 | 0.10841 | 0.0 | 0.62 Comm | 0.013378 | 0.013378 | 0.013378 | 0.0 | 0.08 Output | 2.2402e-05 | 2.2402e-05 | 2.2402e-05 | 0.0 | 0.00 Modify | 0.061592 | 0.061592 | 0.061592 | 0.0 | 0.35 Other | | 0.004565 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119228 ave 119228 max 119228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119228 Ave neighs/atom = 59.614 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.881760112867, Press = 0.830845155773855 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -3217.5083 -3217.5083 -3287.8352 -3287.8352 272.17247 272.17247 47338.257 47338.257 -189.69947 -189.69947 26000 -3217.9418 -3217.9418 -3289.3155 -3289.3155 276.22343 276.22343 47406.762 47406.762 -379.45953 -379.45953 Loop time of 17.3594 on 1 procs for 1000 steps with 2000 atoms Performance: 4.977 ns/day, 4.822 hours/ns, 57.606 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.172 | 17.172 | 17.172 | 0.0 | 98.92 Neigh | 0.10819 | 0.10819 | 0.10819 | 0.0 | 0.62 Comm | 0.013409 | 0.013409 | 0.013409 | 0.0 | 0.08 Output | 3.0758e-05 | 3.0758e-05 | 3.0758e-05 | 0.0 | 0.00 Modify | 0.061565 | 0.061565 | 0.061565 | 0.0 | 0.35 Other | | 0.004562 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335 ave 3335 max 3335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119386 ave 119386 max 119386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119386 Ave neighs/atom = 59.693 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.9249451082, Press = -0.909722239321575 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -3217.9418 -3217.9418 -3289.3155 -3289.3155 276.22343 276.22343 47406.762 47406.762 -379.45953 -379.45953 27000 -3220.2693 -3220.2693 -3289.8614 -3289.8614 269.3285 269.3285 46981.822 46981.822 593.7453 593.7453 Loop time of 17.3835 on 1 procs for 1000 steps with 2000 atoms Performance: 4.970 ns/day, 4.829 hours/ns, 57.526 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.196 | 17.196 | 17.196 | 0.0 | 98.92 Neigh | 0.10813 | 0.10813 | 0.10813 | 0.0 | 0.62 Comm | 0.013371 | 0.013371 | 0.013371 | 0.0 | 0.08 Output | 2.2893e-05 | 2.2893e-05 | 2.2893e-05 | 0.0 | 0.00 Modify | 0.061546 | 0.061546 | 0.061546 | 0.0 | 0.35 Other | | 0.004552 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3371 ave 3371 max 3371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119672 ave 119672 max 119672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119672 Ave neighs/atom = 59.836 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.914693601842, Press = -0.476489500447734 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -3220.2693 -3220.2693 -3289.8614 -3289.8614 269.3285 269.3285 46981.822 46981.822 593.7453 593.7453 28000 -3216.7007 -3216.7007 -3287.7378 -3287.7378 274.92077 274.92077 47183.26 47183.26 244.20925 244.20925 Loop time of 17.4039 on 1 procs for 1000 steps with 2000 atoms Performance: 4.964 ns/day, 4.834 hours/ns, 57.458 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.216 | 17.216 | 17.216 | 0.0 | 98.92 Neigh | 0.1082 | 0.1082 | 0.1082 | 0.0 | 0.62 Comm | 0.013364 | 0.013364 | 0.013364 | 0.0 | 0.08 Output | 2.2402e-05 | 2.2402e-05 | 2.2402e-05 | 0.0 | 0.00 Modify | 0.061612 | 0.061612 | 0.061612 | 0.0 | 0.35 Other | | 0.004569 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3313 ave 3313 max 3313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119552 ave 119552 max 119552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119552 Ave neighs/atom = 59.776 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.858262571612, Press = 1.96046954008019 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -3216.7007 -3216.7007 -3287.7378 -3287.7378 274.92077 274.92077 47183.26 47183.26 244.20925 244.20925 29000 -3218.1901 -3218.1901 -3289.3009 -3289.3009 275.20641 275.20641 47242.354 47242.354 11.844761 11.844761 Loop time of 17.4168 on 1 procs for 1000 steps with 2000 atoms Performance: 4.961 ns/day, 4.838 hours/ns, 57.416 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.229 | 17.229 | 17.229 | 0.0 | 98.92 Neigh | 0.10847 | 0.10847 | 0.10847 | 0.0 | 0.62 Comm | 0.013451 | 0.013451 | 0.013451 | 0.0 | 0.08 Output | 2.9917e-05 | 2.9917e-05 | 2.9917e-05 | 0.0 | 0.00 Modify | 0.061544 | 0.061544 | 0.061544 | 0.0 | 0.35 Other | | 0.004567 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3347 ave 3347 max 3347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119732 ave 119732 max 119732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119732 Ave neighs/atom = 59.866 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.859325571592, Press = 1.23954571963842 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -3218.1901 -3218.1901 -3289.3009 -3289.3009 275.20641 275.20641 47242.354 47242.354 11.844761 11.844761 30000 -3217.8478 -3217.8478 -3286.5199 -3286.5199 265.7684 265.7684 47285.473 47285.473 -250.93798 -250.93798 Loop time of 17.3779 on 1 procs for 1000 steps with 2000 atoms Performance: 4.972 ns/day, 4.827 hours/ns, 57.544 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.195 | 17.195 | 17.195 | 0.0 | 98.95 Neigh | 0.10345 | 0.10345 | 0.10345 | 0.0 | 0.60 Comm | 0.013373 | 0.013373 | 0.013373 | 0.0 | 0.08 Output | 2.2232e-05 | 2.2232e-05 | 2.2232e-05 | 0.0 | 0.00 Modify | 0.061619 | 0.061619 | 0.061619 | 0.0 | 0.35 Other | | 0.004575 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3313 ave 3313 max 3313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119680 ave 119680 max 119680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119680 Ave neighs/atom = 59.84 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.968615065462, Press = 0.39369977348402 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -3217.8478 -3217.8478 -3286.5199 -3286.5199 265.7684 265.7684 47285.473 47285.473 -250.93798 -250.93798 31000 -3215.84 -3215.84 -3287.5893 -3287.5893 277.67729 277.67729 47112.248 47112.248 333.48331 333.48331 Loop time of 17.3606 on 1 procs for 1000 steps with 2000 atoms Performance: 4.977 ns/day, 4.822 hours/ns, 57.602 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.172 | 17.172 | 17.172 | 0.0 | 98.92 Neigh | 0.10859 | 0.10859 | 0.10859 | 0.0 | 0.63 Comm | 0.013419 | 0.013419 | 0.013419 | 0.0 | 0.08 Output | 3.0197e-05 | 3.0197e-05 | 3.0197e-05 | 0.0 | 0.00 Modify | 0.061591 | 0.061591 | 0.061591 | 0.0 | 0.35 Other | | 0.004586 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119818 ave 119818 max 119818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119818 Ave neighs/atom = 59.909 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.984101512933, Press = 0.684687582584166 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -3215.84 -3215.84 -3287.5893 -3287.5893 277.67729 277.67729 47112.248 47112.248 333.48331 333.48331 32000 -3214.1188 -3214.1188 -3285.1457 -3285.1457 274.88164 274.88164 47460.403 47460.403 -386.29096 -386.29096 Loop time of 17.3292 on 1 procs for 1000 steps with 2000 atoms Performance: 4.986 ns/day, 4.814 hours/ns, 57.706 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.141 | 17.141 | 17.141 | 0.0 | 98.91 Neigh | 0.10875 | 0.10875 | 0.10875 | 0.0 | 0.63 Comm | 0.013385 | 0.013385 | 0.013385 | 0.0 | 0.08 Output | 2.3033e-05 | 2.3033e-05 | 2.3033e-05 | 0.0 | 0.00 Modify | 0.061569 | 0.061569 | 0.061569 | 0.0 | 0.36 Other | | 0.004562 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335 ave 3335 max 3335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119500 ave 119500 max 119500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119500 Ave neighs/atom = 59.75 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.995075005008, Press = 1.68388550545099 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -3214.1188 -3214.1188 -3285.1457 -3285.1457 274.88164 274.88164 47460.403 47460.403 -386.29096 -386.29096 33000 -3218.0914 -3218.0914 -3287.3531 -3287.3531 268.04996 268.04996 47362.056 47362.056 -242.64737 -242.64737 Loop time of 17.3086 on 1 procs for 1000 steps with 2000 atoms Performance: 4.992 ns/day, 4.808 hours/ns, 57.775 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.116 | 17.116 | 17.116 | 0.0 | 98.89 Neigh | 0.11298 | 0.11298 | 0.11298 | 0.0 | 0.65 Comm | 0.013455 | 0.013455 | 0.013455 | 0.0 | 0.08 Output | 3.1609e-05 | 3.1609e-05 | 3.1609e-05 | 0.0 | 0.00 Modify | 0.061567 | 0.061567 | 0.061567 | 0.0 | 0.36 Other | | 0.004545 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119216 ave 119216 max 119216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119216 Ave neighs/atom = 59.608 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 273.079328385614, Press = -0.628696593555145 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -3218.0914 -3218.0914 -3287.3531 -3287.3531 268.04996 268.04996 47362.056 47362.056 -242.64737 -242.64737 34000 -3215.4085 -3215.4085 -3287.9181 -3287.9181 280.61967 280.61967 47153.044 47153.044 110.78137 110.78137 Loop time of 17.3314 on 1 procs for 1000 steps with 2000 atoms Performance: 4.985 ns/day, 4.814 hours/ns, 57.699 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.144 | 17.144 | 17.144 | 0.0 | 98.92 Neigh | 0.10833 | 0.10833 | 0.10833 | 0.0 | 0.63 Comm | 0.013416 | 0.013416 | 0.013416 | 0.0 | 0.08 Output | 2.9646e-05 | 2.9646e-05 | 2.9646e-05 | 0.0 | 0.00 Modify | 0.061583 | 0.061583 | 0.061583 | 0.0 | 0.36 Other | | 0.00457 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3316 ave 3316 max 3316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119718 ave 119718 max 119718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119718 Ave neighs/atom = 59.859 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 273.144251343706, Press = 0.342535619247253 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -3215.4085 -3215.4085 -3287.9181 -3287.9181 280.61967 280.61967 47153.044 47153.044 110.78137 110.78137 35000 -3215.5799 -3215.5799 -3287.0379 -3287.0379 276.55008 276.55008 47317.441 47317.441 -161.37843 -161.37843 Loop time of 17.3103 on 1 procs for 1000 steps with 2000 atoms Performance: 4.991 ns/day, 4.808 hours/ns, 57.769 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.127 | 17.127 | 17.127 | 0.0 | 98.94 Neigh | 0.10408 | 0.10408 | 0.10408 | 0.0 | 0.60 Comm | 0.013272 | 0.013272 | 0.013272 | 0.0 | 0.08 Output | 2.1982e-05 | 2.1982e-05 | 2.1982e-05 | 0.0 | 0.00 Modify | 0.061555 | 0.061555 | 0.061555 | 0.0 | 0.36 Other | | 0.004658 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119654 ave 119654 max 119654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119654 Ave neighs/atom = 59.827 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.162481094103, Press = 1.06566986344998 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -3215.5799 -3215.5799 -3287.0379 -3287.0379 276.55008 276.55008 47317.441 47317.441 -161.37843 -161.37843 36000 -3218.1818 -3218.1818 -3289.5258 -3289.5258 276.10867 276.10867 47325.666 47325.666 -157.96248 -157.96248 Loop time of 17.3915 on 1 procs for 1000 steps with 2000 atoms Performance: 4.968 ns/day, 4.831 hours/ns, 57.499 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.203 | 17.203 | 17.203 | 0.0 | 98.92 Neigh | 0.10844 | 0.10844 | 0.10844 | 0.0 | 0.62 Comm | 0.013379 | 0.013379 | 0.013379 | 0.0 | 0.08 Output | 3.5897e-05 | 3.5897e-05 | 3.5897e-05 | 0.0 | 0.00 Modify | 0.061601 | 0.061601 | 0.061601 | 0.0 | 0.35 Other | | 0.004646 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3305 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119338 ave 119338 max 119338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119338 Ave neighs/atom = 59.669 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 273.174687876778, Press = 0.250960304303841 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -3218.1818 -3218.1818 -3289.5258 -3289.5258 276.10867 276.10867 47325.666 47325.666 -157.96248 -157.96248 37000 -3215.4113 -3215.4113 -3286.0349 -3286.0349 273.32072 273.32072 47212.694 47212.694 87.501695 87.501695 Loop time of 17.3694 on 1 procs for 1000 steps with 2000 atoms Performance: 4.974 ns/day, 4.825 hours/ns, 57.573 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.181 | 17.181 | 17.181 | 0.0 | 98.92 Neigh | 0.1084 | 0.1084 | 0.1084 | 0.0 | 0.62 Comm | 0.013401 | 0.013401 | 0.013401 | 0.0 | 0.08 Output | 2.2281e-05 | 2.2281e-05 | 2.2281e-05 | 0.0 | 0.00 Modify | 0.061584 | 0.061584 | 0.061584 | 0.0 | 0.35 Other | | 0.00456 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119770 ave 119770 max 119770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119770 Ave neighs/atom = 59.885 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 273.245608747194, Press = -0.337508823210924 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -3215.4113 -3215.4113 -3286.0349 -3286.0349 273.32072 273.32072 47212.694 47212.694 87.501695 87.501695 38000 -3213.8317 -3213.8317 -3286.2025 -3286.2025 280.08276 280.08276 47138.383 47138.383 396.47066 396.47066 Loop time of 17.38 on 1 procs for 1000 steps with 2000 atoms Performance: 4.971 ns/day, 4.828 hours/ns, 57.537 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ----------l --------------------------------------------------------------- Pair | 17.143 | 17.143 | 17.143 | 0.0 | 98.88 Neigh | 0.11288 | 0.11288 | 0.11288 | 0.0 | 0.65 Comm | 0.013924 | 0.013924 | 0.013924 | 0.0 | 0.08 Output | 4.5215e-05 | 4.5215e-05 | 4.5215e-05 | 0.0 | 0.00 Modify | 0.062101 | 0.062101 | 0.062101 | 0.0 | 0.36 Other | | 0.004835 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3353 ave 3353 max 3353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119594 ave 119594 max 119594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119594 Ave neighs/atom = 59.797 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.619571810115, Press = 1.00535785180301 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -3208.8039 -3208.8039 -3283.1324 -3283.1324 287.65887 287.65887 47357.636 47357.636 -120.40362 -120.40362 39000 -3206.6398 -3206.6398 -3283.6668 -3283.6668 298.10247 298.10247 47418.638 47418.638 -142.39161 -142.39161 Loop time of 17.3044 on 1 procs for 1000 steps with 2000 atoms Performance: 4.993 ns/day, 4.807 hours/ns, 57.789 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.111 | 17.111 | 17.111 | 0.0 | 98.88 Neigh | 0.1126 | 0.1126 | 0.1126 | 0.0 | 0.65 Comm | 0.013914 | 0.013914 | 0.013914 | 0.0 | 0.08 Output | 6.1906e-05 | 6.1906e-05 | 6.1906e-05 | 0.0 | 0.00 Modify | 0.06205 | 0.06205 | 0.06205 | 0.0 | 0.36 Other | | 0.004813 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3349 ave 3349 max 3349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119018 ave 119018 max 119018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119018 Ave neighs/atom = 59.509 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.608953846932, Press = -0.13284212019635 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -3206.6398 -3206.6398 -3283.6668 -3283.6668 298.10247 298.10247 47418.638 47418.638 -142.39161 -142.39161 40000 -3205.1315 -3205.1315 -3281.0788 -3281.0788 293.92367 293.92367 47385.276 47385.276 -54.099667 -54.099667 Loop time of 17.3016 on 1 procs for 1000 steps with 2000 atoms Performance: 4.994 ns/day, 4.806 hours/ns, 57.798 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.113 | 17.113 | 17.113 | 0.0 | 98.91 Neigh | 0.10821 | 0.10821 | 0.10821 | 0.0 | 0.63 Comm | 0.013854 | 0.013854 | 0.013854 | 0.0 | 0.08 Output | 3.4525e-05 | 3.4525e-05 | 3.4525e-05 | 0.0 | 0.00 Modify | 0.06198 | 0.06198 | 0.06198 | 0.0 | 0.36 Other | | 0.004811 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3368 ave 3368 max 3368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119264 ave 119264 max 119264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119264 Ave neighs/atom = 59.632 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.5987848536, Press = -0.165522245375786 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -3205.1315 -3205.1315 -3281.0788 -3281.0788 293.92367 293.92367 47385.276 47385.276 -54.099667 -54.099667 41000 -3206.1295 -3206.1295 -3283.322 -3283.322 298.74316 298.74316 47248.413 47248.413 167.12953 167.12953 Loop time of 17.3264 on 1 procs for 1000 steps with 2000 atoms Performance: 4.987 ns/day, 4.813 hours/ns, 57.715 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.138 | 17.138 | 17.138 | 0.0 | 98.91 Neigh | 0.10784 | 0.10784 | 0.10784 | 0.0 | 0.62 Comm | 0.013826 | 0.013826 | 0.013826 | 0.0 | 0.08 Output | 2.2923e-05 | 2.2923e-05 | 2.2923e-05 | 0.0 | 0.00 Modify | 0.062003 | 0.062003 | 0.062003 | 0.0 | 0.36 Other | | 0.004784 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335 ave 3335 max 3335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119674 ave 119674 max 119674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119674 Ave neighs/atom = 59.837 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.59677326393, Press = 0.348198694599278 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -3206.1295 -3206.1295 -3283.322 -3283.322 298.74316 298.74316 47248.413 47248.413 167.12953 167.12953 42000 -3210.6384 -3210.6384 -3284.6117 -3284.6117 286.28435 286.28435 47389.637 47389.637 -312.59926 -312.59926 Loop time of 17.3769 on 1 procs for 1000 steps with 2000 atoms Performance: 4.972 ns/day, 4.827 hours/ns, 57.548 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.183 | 17.183 | 17.183 | 0.0 | 98.89 Neigh | 0.11259 | 0.11259 | 0.11259 | 0.0 | 0.65 Comm | 0.013947 | 0.013947 | 0.013947 | 0.0 | 0.08 Output | 6.933e-05 | 6.933e-05 | 6.933e-05 | 0.0 | 0.00 Modify | 0.062071 | 0.062071 | 0.062071 | 0.0 | 0.36 Other | | 0.004807 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3364 ave 3364 max 3364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119342 ave 119342 max 119342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119342 Ave neighs/atom = 59.671 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.584609775318, Press = 1.2151752635509 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -3210.6384 -3210.6384 -3284.6117 -3284.6117 286.28435 286.28435 47389.637 47389.637 -312.59926 -312.59926 43000 -3208.0128 -3208.0128 -3280.9724 -3280.9724 282.3611 282.3611 47561.833 47561.833 -634.50905 -634.50905 Loop time of 17.3121 on 1 procs for 1000 steps with 2000 atoms Performance: 4.991 ns/day, 4.809 hours/ns, 57.763 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.119 | 17.119 | 17.119 | 0.0 | 98.88 Neigh | 0.11275 | 0.11275 | 0.11275 | 0.0 | 0.65 Comm | 0.013862 | 0.013862 | 0.013862 | 0.0 | 0.08 Output | 2.3093e-05 | 2.3093e-05 | 2.3093e-05 | 0.0 | 0.00 Modify | 0.061962 | 0.061962 | 0.061962 | 0.0 | 0.36 Other | | 0.004761 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118834 ave 118834 max 118834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118834 Ave neighs/atom = 59.417 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.535475617296, Press = -0.0898952531843685 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -3208.0128 -3208.0128 -3280.9724 -3280.9724 282.3611 282.3611 47561.833 47561.833 -634.50905 -634.50905 44000 -3204.5863 -3204.5863 -3280.2579 -3280.2579 292.85705 292.85705 47355.693 47355.693 -110.11247 -110.11247 Loop time of 17.3078 on 1 procs for 1000 steps with 2000 atoms Performance: 4.992 ns/day, 4.808 hours/ns, 57.778 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.115 | 17.115 | 17.115 | 0.0 | 98.88 Neigh | 0.11247 | 0.11247 | 0.11247 | 0.0 | 0.65 Comm | 0.013901 | 0.013901 | 0.013901 | 0.0 | 0.08 Output | 2.3795e-05 | 2.3795e-05 | 2.3795e-05 | 0.0 | 0.00 Modify | 0.062039 | 0.062039 | 0.062039 | 0.0 | 0.36 Other | | 0.004777 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119074 ave 119074 max 119074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119074 Ave neighs/atom = 59.537 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.563263494939, Press = -0.875654103276463 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -3204.5863 -3204.5863 -3280.2579 -3280.2579 292.85705 292.85705 47355.693 47355.693 -110.11247 -110.11247 45000 -3205.156 -3205.156 -3282.2336 -3282.2336 298.29835 298.29835 47217.438 47217.438 207.68407 207.68407 Loop time of 17.2892 on 1 procs for 1000 steps with 2000 atoms Performance: 4.997 ns/day, 4.803 hours/ns, 57.840 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.101 | 17.101 | 17.101 | 0.0 | 98.91 Neigh | 0.10734 | 0.10734 | 0.10734 | 0.0 | 0.62 Comm | 0.013807 | 0.013807 | 0.013807 | 0.0 | 0.08 Output | 3.3593e-05 | 3.3593e-05 | 3.3593e-05 | 0.0 | 0.00 Modify | 0.062069 | 0.062069 | 0.062069 | 0.0 | 0.36 Other | | 0.00482 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3351 ave 3351 max 3351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119608 ave 119608 max 119608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119608 Ave neighs/atom = 59.804 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.531337756838, Press = 0.0912055858109599 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -3205.156 -3205.156 -3282.2336 -3282.2336 298.29835 298.29835 47217.438 47217.438 207.68407 207.68407 46000 -3205.9838 -3205.9838 -3282.6679 -3282.6679 296.77538 296.77538 47351.801 47351.801 -117.96294 -117.96294 Loop time of 17.2958 on 1 procs for 1000 steps with 2000 atoms Performance: 4.995 ns/day, 4.804 hours/ns, 57.818 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.103 | 17.103 | 17.103 | 0.0 | 98.88 Neigh | 0.11233 | 0.11233 | 0.11233 | 0.0 | 0.65 Comm | 0.013885 | 0.013885 | 0.013885 | 0.0 | 0.08 Output | 2.4346e-05 | 2.4346e-05 | 2.4346e-05 | 0.0 | 0.00 Modify | 0.061965 | 0.061965 | 0.061965 | 0.0 | 0.36 Other | | 0.004785 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3351 ave 3351 max 3351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119474 ave 119474 max 119474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119474 Ave neighs/atom = 59.737 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.497039562981, Press = 0.134644622043245 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -3205.9838 -3205.9838 -3282.6679 -3282.6679 296.77538 296.77538 47351.801 47351.801 -117.96294 -117.96294 47000 -3210.3012 -3210.3012 -3285.1061 -3285.1061 289.5026 289.5026 47276.009 47276.009 88.441055 88.441055 Loop time of 17.2593 on 1 procs for 1000 steps with 2000 atoms Performance: 5.006 ns/day, 4.794 hours/ns, 57.940 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.065 | 17.065 | 17.065 | 0.0 | 98.87 Neigh | 0.11369 | 0.11369 | 0.11369 | 0.0 | 0.66 Comm | 0.013859 | 0.013859 | 0.013859 | 0.0 | 0.08 Output | 2.2712e-05 | 2.2712e-05 | 2.2712e-05 | 0.0 | 0.00 Modify | 0.061972 | 0.061972 | 0.061972 | 0.0 | 0.36 Other | | 0.004791 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119398 ave 119398 max 119398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119398 Ave neighs/atom = 59.699 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.478709344583, Press = -0.0681760826848965 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -3210.3012 -3210.3012 -3285.1061 -3285.1061 289.5026 289.5026 47276.009 47276.009 88.441055 88.441055 48000 -3206.5881 -3206.5881 -3282.7291 -3282.7291 294.67383 294.67383 47499.43 47499.43 -326.52545 -326.52545 Loop time of 17.2952 on 1 procs for 1000 steps with 2000 atoms Performance: 4.996 ns/day, 4.804 hours/ns, 57.820 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.106 | 17.106 | 17.106 | 0.0 | 98.90 Neigh | 0.10881 | 0.10881 | 0.10881 | 0.0 | 0.63 Comm | 0.013811 | 0.013811 | 0.013811 | 0.0 | 0.08 Output | 2.7282e-05 | 2.7282e-05 | 2.7282e-05 | 0.0 | 0.00 Modify | 0.062056 | 0.062056 | 0.062056 | 0.0 | 0.36 Other | | 0.004795 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3295 ave 3295 max 3295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119144 ave 119144 max 119144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119144 Ave neighs/atom = 59.572 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.462346479894, Press = -0.243258292398443 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -3206.5881 -3206.5881 -3282.7291 -3282.7291 294.67383 294.67383 47499.43 47499.43 -326.52545 -326.52545 49000 -3206.3032 -3206.3032 -3281.3043 -3281.3043 290.26203 290.26203 47224.57 47224.57 123.13015 123.13015 Loop time of 17.2978 on 1 procs for 1000 steps with 2000 atoms Performance: 4.995 ns/day, 4.805 hours/ns, 57.811 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.103 | 17.103 | 17.103 | 0.0 | 98.88 Neigh | 0.11345 | 0.11345 | 0.11345 | 0.0 | 0.66 Comm | 0.013965 | 0.013965 | 0.013965 | 0.0 | 0.08 Output | 3.6659e-05 | 3.6659e-05 | 3.6659e-05 | 0.0 | 0.00 Modify | 0.062123 | 0.062123 | 0.062123 | 0.0 | 0.36 Other | | 0.004801 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119648 ave 119648 max 119648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119648 Ave neighs/atom = 59.824 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.472229637915, Press = -0.903792256136881 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -3206.3032 -3206.3032 -3281.3043 -3281.3043 290.26203 290.26203 47224.57 47224.57 123.13015 123.13015 50000 -3202.7832 -3202.7832 -3280.1708 -3280.1708 299.49798 299.49798 47191.788 47191.788 411.43725 411.43725 Loop time of 17.3253 on 1 procs for 1000 steps with 2000 atoms Performance: 4.987 ns/day, 4.813 hours/ns, 57.719 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.132 | 17.132 | 17.132 | 0.0 | 98.88 Neigh | 0.11269 | 0.11269 | 0.11269 | 0.0 | 0.65 Comm | 0.013941 | 0.013941 | 0.013941 | 0.0 | 0.08 Output | 2.2493e-05 | 2.2493e-05 | 2.2493e-05 | 0.0 | 0.00 Modify | 0.062 | 0.062 | 0.062 | 0.0 | 0.36 Other | | 0.004762 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3349 ave 3349 max 3349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119602 ave 119602 max 119602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119602 Ave neighs/atom = 59.801 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.512235197673, Press = 0.32674183571324 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -3202.7832 -3202.7832 -3280.1708 -3280.1708 299.49798 299.49798 47191.788 47191.788 411.43725 411.43725 51000 -3208.5553 -3208.5553 -3282.9765 -3282.9765 288.01755 288.01755 47548.899 47548.899 -522.93877 -522.93877 Loop time of 17.3671 on 1 procs for 1000 steps with 2000 atoms Performance: 4.975 ns/day, 4.824 hours/ns, 57.580 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.178 | 17.178 | 17.178 | 0.0 | 98.91 Neigh | 0.10792 | 0.10792 | 0.10792 | 0.0 | 0.62 Comm | 0.013846 | 0.013846 | 0.013846 | 0.0 | 0.08 Output | 2.3053e-05 | 2.3053e-05 | 2.3053e-05 | 0.0 | 0.00 Modify | 0.06216 | 0.06216 | 0.06216 | 0.0 | 0.36 Other | | 0.004795 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296 ave 3296 max 3296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119188 ave 119188 max 119188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119188 Ave neighs/atom = 59.594 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.497843383785, Press = -0.0245805664139467 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -3208.5553 -3208.5553 -3282.9765 -3282.9765 288.01755 288.01755 47548.899 47548.899 -522.93877 -522.93877 52000 -3206.2795 -3206.2795 -3281.7713 -3281.7713 292.16109 292.16109 47419.357 47419.357 -253.3142 -253.3142 Loop time of 17.3652 on 1 procs for 1000 steps with 2000 atoms Performance: 4.975 ns/day, 4.824 hours/ns, 57.586 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.17 | 17.17 | 17.17 | 0.0 | 98.88 Neigh | 0.114 | 0.114 | 0.114 | 0.0 | 0.66 Comm | 0.013938 | 0.013938 | 0.013938 | 0.0 | 0.08 Output | 3.1339e-05 | 3.1339e-05 | 3.1339e-05 | 0.0 | 0.00 Modify | 0.062266 | 0.062266 | 0.062266 | 0.0 | 0.36 Other | | 0.004805 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119036 ave 119036 max 119036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119036 Ave neighs/atom = 59.518 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.461187942494, Press = -1.3459827518891 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -3206.2795 -3206.2795 -3281.7713 -3281.7713 292.16109 292.16109 47419.357 47419.357 -253.3142 -253.3142 53000 -3207.2373 -3207.2373 -3283.1482 -3283.1482 293.783 293.783 47147.588 47147.588 332.28496 332.28496 Loop time of 17.4129 on 1 procs for 1000 steps with 2000 atoms Performance: 4.962 ns/day, 4.837 hours/ns, 57.429 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.219 | 17.219 | 17.219 | 0.0 | 98.89 Neigh | 0.11279 | 0.11279 | 0.11279 | 0.0 | 0.65 Comm | 0.013897 | 0.013897 | 0.013897 | 0.0 | 0.08 Output | 2.3464e-05 | 2.3464e-05 | 2.3464e-05 | 0.0 | 0.00 Modify | 0.06231 | 0.06231 | 0.06231 | 0.0 | 0.36 Other | | 0.004783 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119588 ave 119588 max 119588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119588 Ave neighs/atom = 59.794 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.452266211052, Press = -0.478260745128878 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -3207.2373 -3207.2373 -3283.1482 -3283.1482 293.783 293.783 47147.588 47147.588 332.28496 332.28496 54000 -3203.6014 -3203.6014 -3283.7732 -3283.7732 310.27339 310.27339 47239.512 47239.512 268.33473 268.33473 Loop time of 17.33 on 1 procs for 1000 steps with 2000 atoms Performance: 4.986 ns/day, 4.814 hours/ns, 57.703 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.136 | 17.136 | 17.136 | 0.0 | 98.88 Neigh | 0.11334 | 0.11334 | 0.11334 | 0.0 | 0.65 Comm | 0.013883 | 0.013883 | 0.013883 | 0.0 | 0.08 Output | 2.4146e-05 | 2.4146e-05 | 2.4146e-05 | 0.0 | 0.00 Modify | 0.062064 | 0.062064 | 0.062064 | 0.0 | 0.36 Other | | 0.004754 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119684 ave 119684 max 119684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119684 Ave neighs/atom = 59.842 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.446590177061, Press = 0.348778878131722 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -3203.6014 -3203.6014 -3283.7732 -3283.7732 310.27339 310.27339 47239.512 47239.512 268.33473 268.33473 55000 -3206.9138 -3206.9138 -3282.0865 -3282.0865 290.92618 290.92618 47397.848 47397.848 -95.376935 -95.376935 Loop time of 17.3144 on 1 procs for 1000 steps with 2000 atoms Performance: 4.990 ns/day, 4.810 hours/ns, 57.756 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.12 | 17.12 | 17.12 | 0.0 | 98.88 Neigh | 0.1136 | 0.1136 | 0.1136 | 0.0 | 0.66 Comm | 0.013874 | 0.013874 | 0.013874 | 0.0 | 0.08 Output | 2.3163e-05 | 2.3163e-05 | 2.3163e-05 | 0.0 | 0.00 Modify | 0.062126 | 0.062126 | 0.062126 | 0.0 | 0.36 Other | | 0.004759 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3310 ave 3310 max 3310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119148 ave 119148 max 119148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119148 Ave neighs/atom = 59.574 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.437852043784, Press = 0.156237791456551 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -3206.9138 -3206.9138 -3282.0865 -3282.0865 290.92618 290.92618 47397.848 47397.848 -95.376935 -95.376935 56000 -3205.4581 -3205.4581 -3281.9137 -3281.9137 295.89113 295.89113 47377.025 47377.025 -135.3264 -135.3264 Loop time of 17.3197 on 1 procs for 1000 steps with 2000 atoms Performance: 4.989 ns/day, 4.811 hours/ns, 57.738 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.126 | 17.126 | 17.126 | 0.0 | 98.88 Neigh | 0.1126 | 0.1126 | 0.1126 | 0.0 | 0.65 Comm | 0.013875 | 0.013875 | 0.013875 | 0.0 | 0.08 Output | 3.5115e-05 | 3.5115e-05 | 3.5115e-05 | 0.0 | 0.00 Modify | 0.062018 | 0.062018 | 0.062018 | 0.0 | 0.36 Other | | 0.004774 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119232 ave 119232 max 119232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119232 Ave neighs/atom = 59.616 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.410346151204, Press = -0.389497831120276 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -3205.4581 -3205.4581 -3281.9137 -3281.9137 295.89113 295.89113 47377.025 47377.025 -135.3264 -135.3264 57000 -3205.6553 -3205.6553 -3282.1726 -3282.1726 296.12991 296.12991 47074.947 47074.947 618.45123 618.45123 Loop time of 17.3057 on 1 procs for 1000 steps with 2000 atoms Performance: 4.993 ns/day, 4.807 hours/ns, 57.785 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.112 | 17.112 | 17.112 | 0.0 | 98.88 Neigh | 0.11306 | 0.11306 | 0.11306 | 0.0 | 0.65 Comm | 0.013885 | 0.013885 | 0.013885 | 0.0 | 0.08 Output | 2.2943e-05 | 2.2943e-05 | 2.2943e-05 | 0.0 | 0.00 Modify | 0.061976 | 0.061976 | 0.061976 | 0.0 | 0.36 Other | | 0.004779 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3358 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120076 ave 120076 max 120076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120076 Ave neighs/atom = 60.038 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.399733052289, Press = -0.423969081455407 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -3205.6553 -3205.6553 -3282.1726 -3282.1726 296.12991 296.12991 47074.947 47074.947 618.45123 618.45123 58000 -3203.7936 -3203.7936 -3281.9768 -3281.9768 302.57709 302.57709 47196.776 47196.776 310.89741 310.89741 Loop time of 17.3053 on 1 procs for 1000 steps with 2000 atoms Performance: 4.993 ns/day, 4.807 hours/ns, 57.786 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.116 | 17.116 | 17.116 | 0.0 | 98.91 Neigh | 0.1081 | 0.1081 | 0.1081 | 0.0 | 0.62 Comm | 0.013885 | 0.013885 | 0.013885 | 0.0 | 0.08 Output | 2.4706e-05 | 2.4706e-05 | 2.4706e-05 | 0.0 | 0.00 Modify | 0.062004 | 0.062004 | 0.062004 | 0.0 | 0.36 Other | | 0.004794 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3308 ave 3308 max 3308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119794 ave 119794 max 119794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119794 Ave neighs/atom = 59.897 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.383723000971, Press = 0.579500078735017 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -3203.7936 -3203.7936 -3281.9768 -3281.9768 302.57709 302.57709 47196.776 47196.776 310.89741 310.89741 59000 -3204.7395 -3204.7395 -3281.7485 -3281.7485 298.0329 298.0329 47437.911 47437.911 -252.7653 -252.7653 Loop time of 17.3111 on 1 procs for 1000 steps with 2000 atoms Performance: 4.991 ns/day, 4.809 hours/ns, 57.766 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.117 | 17.117 | 17.117 | 0.0 | 98.88 Neigh | 0.11288 | 0.11288 | 0.11288 | 0.0 | 0.65 Comm | 0.013909 | 0.013909 | 0.013909 | 0.0 | 0.08 Output | 3.2471e-05 | 3.2471e-05 | 3.2471e-05 | 0.0 | 0.00 Modify | 0.062002 | 0.062002 | 0.062002 | 0.0 | 0.36 Other | | 0.004779 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3361 ave 3361 max 3361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119330 ave 119330 max 119330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119330 Ave neighs/atom = 59.665 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.390598998213, Press = 0.489247664288341 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -3204.7395 -3204.7395 -3281.7485 -3281.7485 298.0329 298.0329 47437.911 47437.911 -252.7653 -252.7653 60000 -3210.7677 -3210.7677 -3284.6757 -3284.6757 286.03169 286.03169 47325.006 47325.006 -106.45202 -106.45202 Loop time of 17.2865 on 1 procs for 1000 steps with 2000 atoms Performance: 4.998 ns/day, 4.802 hours/ns, 57.849 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.098 | 17.098 | 17.098 | 0.0 | 98.91 Neigh | 0.10808 | 0.10808 | 0.10808 | 0.0 | 0.63 Comm | 0.013757 | 0.013757 | 0.013757 | 0.0 | 0.08 Output | 2.3244e-05 | 2.3244e-05 | 2.3244e-05 | 0.0 | 0.00 Modify | 0.061925 | 0.061925 | 0.061925 | 0.0 | 0.36 Other | | 0.004774 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3301 ave 3301 max 3301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119224 ave 119224 max 119224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119224 Ave neighs/atom = 59.612 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.424805819463, Press = -0.336182786334642 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -3210.7677 -3210.7677 -3284.6757 -3284.6757 286.03169 286.03169 47325.006 47325.006 -106.45202 -106.45202 61000 -3204.1109 -3204.1109 -3281.7318 -3281.7318 300.401 300.401 47227.844 47227.844 319.72626 319.72626 Loop time of 17.3333 on 1 procs for 1000 steps with 2000 atoms Performance: 4.985 ns/day, 4.815 hours/ns, 57.693 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.145 | 17.145 | 17.145 | 0.0 | 98.91 Neigh | 0.10791 | 0.10791 | 0.10791 | 0.0 | 0.62 Comm | 0.013819 | 0.013819 | 0.013819 | 0.0 | 0.08 Output | 2.3925e-05 | 2.3925e-05 | 2.3925e-05 | 0.0 | 0.00 Modify | 0.061978 | 0.061978 | 0.061978 | 0.0 | 0.36 Other | | 0.00476 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119334 ave 119334 max 119334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119334 Ave neighs/atom = 59.667 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.412430827875, Press = -0.330275045781299 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -3204.1109 -3204.1109 -3281.7318 -3281.7318 300.401 300.401 47227.844 47227.844 319.72626 319.72626 62000 -3207.1286 -3207.1286 -3282.5653 -3282.5653 291.94771 291.94771 47178.11 47178.11 290.14152 290.14152 Loop time of 17.33 on 1 procs for 1000 steps with 2000 atoms Performance: 4.986 ns/day, 4.814 hours/ns, 57.703 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.142 | 17.142 | 17.142 | 0.0 | 98.91 Neigh | 0.10751 | 0.10751 | 0.10751 | 0.0 | 0.62 Comm | 0.01389 | 0.01389 | 0.01389 | 0.0 | 0.08 Output | 3.0217e-05 | 3.0217e-05 | 3.0217e-05 | 0.0 | 0.00 Modify | 0.061979 | 0.061979 | 0.061979 | 0.0 | 0.36 Other | | 0.004795 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119918 ave 119918 max 119918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119918 Ave neighs/atom = 59.959 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.409556459023, Press = 0.0362781508488056 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -3207.1286 -3207.1286 -3282.5653 -3282.5653 291.94771 291.94771 47178.11 47178.11 290.14152 290.14152 63000 -3205.5187 -3205.5187 -3282.3828 -3282.3828 297.47206 297.47206 47461.39 47461.39 -151.40446 -151.40446 Loop time of 17.3121 on 1 procs for 1000 steps with 2000 atoms Performance: 4.991 ns/day, 4.809 hours/ns, 57.763 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.119 | 17.119 | 17.119 | 0.0 | 98.89 Neigh | 0.1122 | 0.1122 | 0.1122 | 0.0 | 0.65 Comm | 0.013842 | 0.013842 | 0.013842 | 0.0 | 0.08 Output | 2.3834e-05 | 2.3834e-05 | 2.3834e-05 | 0.0 | 0.00 Modify | 0.061942 | 0.061942 | 0.061942 | 0.0 | 0.36 Other | | 0.00476 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119276 ave 119276 max 119276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119276 Ave neighs/atom = 59.638 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.381714932896, Press = 0.77721577596726 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -3205.5187 -3205.5187 -3282.3828 -3282.3828 297.47206 297.47206 47461.39 47461.39 -151.40446 -151.40446 64000 -3209.5385 -3209.5385 -3285.0531 -3285.0531 292.24949 292.24949 47627.244 47627.244 -794.39932 -794.39932 Loop time of 17.3104 on 1 procs for 1000 steps with 2000 atoms Performance: 4.991 ns/day, 4.808 hours/ns, 57.769 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.117 | 17.117 | 17.117 | 0.0 | 98.89 Neigh | 0.11247 | 0.11247 | 0.11247 | 0.0 | 0.65 Comm | 0.01378 | 0.01378 | 0.01378 | 0.0 | 0.08 Output | 2.2993e-05 | 2.2993e-05 | 2.2993e-05 | 0.0 | 0.00 Modify | 0.061892 | 0.061892 | 0.061892 | 0.0 | 0.36 Other | | 0.004753 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119038 ave 119038 max 119038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119038 Ave neighs/atom = 59.519 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.355631430899, Press = 0.0348730465881587 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -3209.5385 -3209.5385 -3285.0531 -3285.0531 292.24949 292.24949 47627.244 47627.244 -794.39932 -794.39932 65000 -3206.6843 -3206.6843 -3283.8063 -3283.8063 298.46999 298.46999 47219.739 47219.739 346.75065 346.75065 Loop time of 17.3016 on 1 procs for 1000 steps with 2000 atoms Performance: 4.994 ns/day, 4.806 hours/ns, 57.798 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.113 | 17.113 | 17.113 | 0.0 | 98.91 Neigh | 0.108 | 0.108 | 0.108 | 0.0 | 0.62 Comm | 0.013737 | 0.013737 | 0.013737 | 0.0 | 0.08 Output | 2.4787e-05 | 2.4787e-05 | 2.4787e-05 | 0.0 | 0.00 Modify | 0.061914 | 0.061914 | 0.061914 | 0.0 | 0.36 Other | | 0.004758 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3365 ave 3365 max 3365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119588 ave 119588 max 119588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119588 Ave neighs/atom = 59.794 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.362211387111, Press = -0.280518953176061 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -3206.6843 -3206.6843 -3283.8063 -3283.8063 298.46999 298.46999 47219.739 47219.739 346.75065 346.75065 66000 -3207.7358 -3207.7358 -3282.1805 -3282.1805 288.10848 288.10848 47227.985 47227.985 203.01393 203.01393 Loop time of 17.3124 on 1 procs for 1000 steps with 2000 atoms Performance: 4.991 ns/day, 4.809 hours/ns, 57.762 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.119 | 17.119 | 17.119 | 0.0 | 98.88 Neigh | 0.11302 | 0.11302 | 0.11302 | 0.0 | 0.65 Comm | 0.013792 | 0.013792 | 0.013792 | 0.0 | 0.08 Output | 3.8883e-05 | 3.8883e-05 | 3.8883e-05 | 0.0 | 0.00 Modify | 0.062032 | 0.062032 | 0.062032 | 0.0 | 0.36 Other | | 0.004766 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3377 ave 3377 max 3377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119442 ave 119442 max 119442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119442 Ave neighs/atom = 59.721 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.395288113434, Press = 0.284557554840347 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -3207.7358 -3207.7358 -3282.1805 -3282.1805 288.10848 288.10848 47227.985 47227.985 203.01393 203.01393 67000 -3204.4407 -3204.4407 -3281.2078 -3281.2078 297.09675 297.09675 47309.489 47309.489 185.93732 185.93732 Loop time of 17.3525 on 1 procs for 1000 steps with 2000 atoms Performance: 4.979 ns/day, 4.820 hours/ns, 57.629 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.164 | 17.164 | 17.164 | 0.0 | 98.91 Neigh | 0.10813 | 0.10813 | 0.10813 | 0.0 | 0.62 Comm | 0.013738 | 0.013738 | 0.013738 | 0.0 | 0.08 Output | 2.3594e-05 | 2.3594e-05 | 2.3594e-05 | 0.0 | 0.00 Modify | 0.061941 | 0.061941 | 0.061941 | 0.0 | 0.36 Other | | 0.004755 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119344 ave 119344 max 119344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119344 Ave neighs/atom = 59.672 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.410639185728, Press = 0.522906727408532 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -3204.4407 -3204.4407 -3281.2078 -3281.2078 297.09675 297.09675 47309.489 47309.489 185.93732 185.93732 68000 -3208.7812 -3208.7812 -3282.9697 -3282.9697 287.11734 287.11734 47476.86 47476.86 -366.68944 -366.68944 Loop time of 17.329 on 1 procs for 1000 steps with 2000 atoms Performance: 4.986 ns/day, 4.814 hours/ns, 57.707 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.141 | 17.141 | 17.141 | 0.0 | 98.91 Neigh | 0.10802 | 0.10802 | 0.10802 | 0.0 | 0.62 Comm | 0.013686 | 0.013686 | 0.013686 | 0.0 | 0.08 Output | 2.3464e-05 | 2.3464e-05 | 2.3464e-05 | 0.0 | 0.00 Modify | 0.061909 | 0.061909 | 0.061909 | 0.0 | 0.36 Other | | 0.004693 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329 ave 3329 max 3329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119154 ave 119154 max 119154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119154 Ave neighs/atom = 59.577 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.42222773658, Press = 0.581670146677829 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -3208.7812 -3208.7812 -3282.9697 -3282.9697 287.11734 287.11734 47476.86 47476.86 -366.68944 -366.68944 69000 -3207.1942 -3207.1942 -3281.9006 -3281.9006 289.12141 289.12141 47410.633 47410.633 -350.92847 -350.92847 Loop time of 17.3081 on 1 procs for 1000 steps with 2000 atoms Performance: 4.992 ns/day, 4.808 hours/ns, 57.777 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.12 | 17.12 | 17.12 | 0.0 | 98.91 Neigh | 0.10759 | 0.10759 | 0.10759 | 0.0 | 0.62 Comm | 0.01368 | 0.01368 | 0.01368 | 0.0 | 0.08 Output | 3.2942e-05 | 3.2942e-05 | 3.2942e-05 | 0.0 | 0.00 Modify | 0.061989 | 0.061989 | 0.061989 | 0.0 | 0.36 Other | | 0.004774 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119134 ave 119134 max 119134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119134 Ave neighs/atom = 59.567 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.437821756003, Press = -0.209762795772129 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -3207.1942 -3207.1942 -3281.9006 -3281.9006 289.12141 289.12141 47410.633 47410.633 -350.92847 -350.92847 70000 -3206.9108 -3206.9108 -3285.4056 -3285.4056 303.78331 303.78331 47227.87 47227.87 235.84703 235.84703 Loop time of 17.3312 on 1 procs for 1000 steps with 2000 atoms Performance: 4.985 ns/day, 4.814 hours/ns, 57.699 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.138 | 17.138 | 17.138 | 0.0 | 98.89 Neigh | 0.11286 | 0.11286 | 0.11286 | 0.0 | 0.65 Comm | 0.013689 | 0.013689 | 0.013689 | 0.0 | 0.08 Output | 2.4627e-05 | 2.4627e-05 | 2.4627e-05 | 0.0 | 0.00 Modify | 0.06186 | 0.06186 | 0.06186 | 0.0 | 0.36 Other | | 0.004706 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119176 ave 119176 max 119176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119176 Ave neighs/atom = 59.588 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.441882214329, Press = -0.582373836482189 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -3206.9108 -3206.9108 -3285.4056 -3285.4056 303.78331 303.78331 47227.87 47227.87 235.84703 235.84703 71000 -3203.8143 -3203.8143 -3281.051 -3281.051 298.91389 298.91389 47224.643 47224.643 322.70698 322.70698 Loop time of 17.3392 on 1 procs for 1000 steps with 2000 atoms Performance: 4.983 ns/day, 4.816 hours/ns, 57.673 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.151 | 17.151 | 17.151 | 0.0 | 98.91 Neigh | 0.10812 | 0.10812 | 0.10812 | 0.0 | 0.62 Comm | 0.013716 | 0.013716 | 0.013716 | 0.0 | 0.08 Output | 2.3885e-05 | 2.3885e-05 | 2.3885e-05 | 0.0 | 0.00 Modify | 0.061914 | 0.061914 | 0.061914 | 0.0 | 0.36 Other | | 0.004671 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119588 ave 119588 max 119588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119588 Ave neighs/atom = 59.794 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.4164298687, Press = 0.182125291544554 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -3203.8143 -3203.8143 -3281.051 -3281.051 298.91389 298.91389 47224.643 47224.643 322.70698 322.70698 72000 -3206.4154 -3206.4154 -3282.8188 -3282.8188 295.68897 295.68897 47342.62 47342.62 -117.16775 -117.16775 Loop time of 17.298 on 1 procs for 1000 steps with 2000 atoms Performance: 4.995 ns/day, 4.805 hours/ns, 57.810 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.105 | 17.105 | 17.105 | 0.0 | 98.88 Neigh | 0.11276 | 0.11276 | 0.11276 | 0.0 | 0.65 Comm | 0.013778 | 0.013778 | 0.013778 | 0.0 | 0.08 Output | 2.7011e-05 | 2.7011e-05 | 2.7011e-05 | 0.0 | 0.00 Modify | 0.061872 | 0.061872 | 0.061872 | 0.0 | 0.36 Other | | 0.004698 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3349 ave 3349 max 3349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119268 ave 119268 max 119268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119268 Ave neighs/atom = 59.634 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.416662431011, Press = 0.133951478756466 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -3206.4154 -3206.4154 -3282.8188 -3282.8188 295.68897 295.68897 47342.62 47342.62 -117.16775 -117.16775 73000 -3207.0277 -3207.0277 -3282.1058 -3282.1058 290.56016 290.56016 47268.81 47268.81 230.97436 230.97436 Loop time of 17.3594 on 1 procs for 1000 steps with 2000 atoms Performance: 4.977 ns/day, 4.822 hours/ns, 57.606 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.166 | 17.166 | 17.166 | 0.0 | 98.88 Neigh | 0.11309 | 0.11309 | 0.11309 | 0.0 | 0.65 Comm | 0.01383 | 0.01383 | 0.01383 | 0.0 | 0.08 Output | 4.1107e-05 | 4.1107e-05 | 4.1107e-05 | 0.0 | 0.00 Modify | 0.061978 | 0.061978 | 0.061978 | 0.0 | 0.36 Other | | 0.004699 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3345 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119464 ave 119464 max 119464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119464 Ave neighs/atom = 59.732 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.380647477996, Press = 0.00626109641096869 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -3207.0277 -3207.0277 -3282.1058 -3282.1058 290.56016 290.56016 47268.81 47268.81 230.97436 230.97436 74000 -3210.224 -3210.224 -3284.8517 -3284.8517 288.81698 288.81698 47060.183 47060.183 616.09552 616.09552 Loop time of 17.3463 on 1 procs for 1000 steps with 2000 atoms Performance: 4.981 ns/day, 4.818 hours/ns, 57.649 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.158 | 17.158 | 17.158 | 0.0 | 98.91 Neigh | 0.1079 | 0.1079 | 0.1079 | 0.0 | 0.62 Comm | 0.013692 | 0.013692 | 0.013692 | 0.0 | 0.08 Output | 2.5678e-05 | 2.5678e-05 | 2.5678e-05 | 0.0 | 0.00 Modify | 0.061906 | 0.061906 | 0.061906 | 0.0 | 0.36 Other | | 0.004689 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335 ave 3335 max 3335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119790 ave 119790 max 119790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119790 Ave neighs/atom = 59.895 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.386634250088, Press = 0.106369706640459 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -3210.224 -3210.224 -3284.8517 -3284.8517 288.81698 288.81698 47060.183 47060.183 616.09552 616.09552 75000 -3209.1324 -3209.1324 -3282.9018 -3282.9018 285.49492 285.49492 47224.127 47224.127 44.202725 44.202725 Loop time of 17.3685 on 1 procs for 1000 steps with 2000 atoms Performance: 4.975 ns/day, 4.825 hours/ns, 57.575 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.181 | 17.181 | 17.181 | 0.0 | 98.92 Neigh | 0.10749 | 0.10749 | 0.10749 | 0.0 | 0.62 Comm | 0.013762 | 0.013762 | 0.013762 | 0.0 | 0.08 Output | 2.3304e-05 | 2.3304e-05 | 2.3304e-05 | 0.0 | 0.00 Modify | 0.061929 | 0.061929 | 0.061929 | 0.0 | 0.36 Other | | 0.00469 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120034 ave 120034 max 120034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120034 Ave neighs/atom = 60.017 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.354875252127, Press = 0.919660926412537 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -3209.1324 -3209.1324 -3282.9018 -3282.9018 285.49492 285.49492 47224.127 47224.127 44.202725 44.202725 76000 -3208.5058 -3208.5058 -3281.0855 -3281.0855 280.89067 280.89067 47457.74 47457.74 -288.51218 -288.51218 Loop time of 17.3665 on 1 procs for 1000 steps with 2000 atoms Performance: 4.975 ns/day, 4.824 hours/ns, 57.582 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.173 | 17.173 | 17.173 | 0.0 | 98.88 Neigh | 0.11342 | 0.11342 | 0.11342 | 0.0 | 0.65 Comm | 0.013769 | 0.013769 | 0.013769 | 0.0 | 0.08 Output | 3.5337e-05 | 3.5337e-05 | 3.5337e-05 | 0.0 | 0.00 Modify | 0.06195 | 0.06195 | 0.06195 | 0.0 | 0.36 Other | | 0.004692 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3362 ave 3362 max 3362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119014 ave 119014 max 119014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119014 Ave neighs/atom = 59.507 Neighbor list builds = 23 Dangerous builds = 0 47328.8024399706 LAMMPS calculation completed