LAMMPS (8 Apr 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 5.3866781 5.3866781 5.3866781 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (53.866781 53.866781 53.866781) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 156301.472854628 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_517338295712_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 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -23601.459 -23601.459 -23945.92 -23945.92 333.15 333.15 156301.47 156301.47 2353.9504 2353.9504 1000 -23225.766 -23225.766 -23578.441 -23578.441 341.09374 341.09374 157311.68 157311.68 288.93016 288.93016 Loop time of 11.6352 on 1 procs for 1000 steps with 8000 atoms Performance: 7.426 ns/day, 3.232 hours/ns, 85.946 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.279 | 11.279 | 11.279 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042147 | 0.042147 | 0.042147 | 0.0 | 0.36 Output | 6.91e-05 | 6.91e-05 | 6.91e-05 | 0.0 | 0.00 Modify | 0.28387 | 0.28387 | 0.28387 | 0.0 | 2.44 Other | | 0.02998 | | | 0.26 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -23225.766 -23225.766 -23578.441 -23578.441 341.09374 341.09374 157311.68 157311.68 288.93016 288.93016 2000 -23265.295 -23265.295 -23579.372 -23579.372 303.76345 303.76345 157420.67 157420.67 -433.68409 -433.68409 Loop time of 12.6313 on 1 procs for 1000 steps with 8000 atoms Performance: 6.840 ns/day, 3.509 hours/ns, 79.169 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 | 12.277 | 12.277 | 12.277 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041422 | 0.041422 | 0.041422 | 0.0 | 0.33 Output | 6.2e-05 | 6.2e-05 | 6.2e-05 | 0.0 | 0.00 Modify | 0.28281 | 0.28281 | 0.28281 | 0.0 | 2.24 Other | | 0.02987 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279018.0 ave 279018 max 279018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279018 Ave neighs/atom = 34.877250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -23265.295 -23265.295 -23579.372 -23579.372 303.76345 303.76345 157420.67 157420.67 -433.68409 -433.68409 3000 -23242.139 -23242.139 -23583.667 -23583.667 330.31363 330.31363 157479.68 157479.68 -575.83449 -575.83449 Loop time of 12.537 on 1 procs for 1000 steps with 8000 atoms Performance: 6.892 ns/day, 3.482 hours/ns, 79.764 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.184 | 12.184 | 12.184 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041374 | 0.041374 | 0.041374 | 0.0 | 0.33 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.28235 | 0.28235 | 0.28235 | 0.0 | 2.25 Other | | 0.02969 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278492.0 ave 278492 max 278492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278492 Ave neighs/atom = 34.811500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -23242.139 -23242.139 -23583.667 -23583.667 330.31363 330.31363 157479.68 157479.68 -575.83449 -575.83449 4000 -23256.576 -23256.576 -23584.601 -23584.601 317.25374 317.25374 157376.17 157376.17 -313.40748 -313.40748 Loop time of 12.5338 on 1 procs for 1000 steps with 8000 atoms Performance: 6.893 ns/day, 3.482 hours/ns, 79.785 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.184 | 12.184 | 12.184 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040582 | 0.040582 | 0.040582 | 0.0 | 0.32 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.27979 | 0.27979 | 0.27979 | 0.0 | 2.23 Other | | 0.02939 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278674.0 ave 278674 max 278674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278674 Ave neighs/atom = 34.834250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -23256.576 -23256.576 -23584.601 -23584.601 317.25374 317.25374 157376.17 157376.17 -313.40748 -313.40748 5000 -23251.721 -23251.721 -23597.2 -23597.2 334.13497 334.13497 157258.98 157258.98 375.5941 375.5941 Loop time of 12.3474 on 1 procs for 1000 steps with 8000 atoms Performance: 6.997 ns/day, 3.430 hours/ns, 80.989 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.002 | 12.002 | 12.002 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04001 | 0.04001 | 0.04001 | 0.0 | 0.32 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.27617 | 0.27617 | 0.27617 | 0.0 | 2.24 Other | | 0.02877 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278938.0 ave 278938 max 278938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278938 Ave neighs/atom = 34.867250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 336.264708867229, Press = 184.97401873578 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -23251.721 -23251.721 -23597.2 -23597.2 334.13497 334.13497 157258.98 157258.98 375.5941 375.5941 6000 -23246.704 -23246.704 -23591.874 -23591.874 333.83566 333.83566 157169.53 157169.53 891.76126 891.76126 Loop time of 12.2527 on 1 procs for 1000 steps with 8000 atoms Performance: 7.052 ns/day, 3.404 hours/ns, 81.615 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.903 | 11.903 | 11.903 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039946 | 0.039946 | 0.039946 | 0.0 | 0.33 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.2807 | 0.2807 | 0.2807 | 0.0 | 2.29 Other | | 0.02862 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278546.0 ave 278546 max 278546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278546 Ave neighs/atom = 34.818250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.682158145777, Press = -7.70199852922702 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -23246.704 -23246.704 -23591.874 -23591.874 333.83566 333.83566 157169.53 157169.53 891.76126 891.76126 7000 -23257.428 -23257.428 -23601.189 -23601.189 332.4734 332.4734 157400.46 157400.46 -257.43323 -257.43323 Loop time of 12.3988 on 1 procs for 1000 steps with 8000 atoms Performance: 6.968 ns/day, 3.444 hours/ns, 80.653 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.047 | 12.047 | 12.047 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040105 | 0.040105 | 0.040105 | 0.0 | 0.32 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.28254 | 0.28254 | 0.28254 | 0.0 | 2.28 Other | | 0.02915 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278642.0 ave 278642 max 278642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278642 Ave neighs/atom = 34.830250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.128187684759, Press = -10.5239693010168 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -23257.428 -23257.428 -23601.189 -23601.189 332.4734 332.4734 157400.46 157400.46 -257.43323 -257.43323 8000 -23244.961 -23244.961 -23592.038 -23592.038 335.67946 335.67946 157450.09 157450.09 -421.57404 -421.57404 Loop time of 12.8052 on 1 procs for 1000 steps with 8000 atoms Performance: 6.747 ns/day, 3.557 hours/ns, 78.093 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.444 | 12.444 | 12.444 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041069 | 0.041069 | 0.041069 | 0.0 | 0.32 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.29076 | 0.29076 | 0.29076 | 0.0 | 2.27 Other | | 0.02984 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277932.0 ave 277932 max 277932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277932 Ave neighs/atom = 34.741500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.129323862764, Press = 4.81212602229715 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -23244.961 -23244.961 -23592.038 -23592.038 335.67946 335.67946 157450.09 157450.09 -421.57404 -421.57404 9000 -23254.353 -23254.353 -23599.513 -23599.513 333.82571 333.82571 157351.42 157351.42 -11.380303 -11.380303 Loop time of 12.0045 on 1 procs for 1000 steps with 8000 atoms Performance: 7.197 ns/day, 3.335 hours/ns, 83.302 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.662 | 11.662 | 11.662 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039079 | 0.039079 | 0.039079 | 0.0 | 0.33 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.27587 | 0.27587 | 0.27587 | 0.0 | 2.30 Other | | 0.02795 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278124.0 ave 278124 max 278124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278124 Ave neighs/atom = 34.765500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.076340564131, Press = 6.11419833230514 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -23254.353 -23254.353 -23599.513 -23599.513 333.82571 333.82571 157351.42 157351.42 -11.380303 -11.380303 10000 -23250.968 -23250.968 -23593.658 -23593.658 331.4366 331.4366 157303.17 157303.17 197.30216 197.30216 Loop time of 12.0943 on 1 procs for 1000 steps with 8000 atoms Performance: 7.144 ns/day, 3.360 hours/ns, 82.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.75 | 11.75 | 11.75 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038894 | 0.038894 | 0.038894 | 0.0 | 0.32 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.27706 | 0.27706 | 0.27706 | 0.0 | 2.29 Other | | 0.02842 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278058.0 ave 278058 max 278058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278058 Ave neighs/atom = 34.757250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.182301868116, Press = 4.10061680582449 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -23250.968 -23250.968 -23593.658 -23593.658 331.4366 331.4366 157303.17 157303.17 197.30216 197.30216 11000 -23248.358 -23248.358 -23585.502 -23585.502 326.07343 326.07343 157243.94 157243.94 503.38029 503.38029 Loop time of 11.7207 on 1 procs for 1000 steps with 8000 atoms Performance: 7.372 ns/day, 3.256 hours/ns, 85.319 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.384 | 11.384 | 11.384 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038282 | 0.038282 | 0.038282 | 0.0 | 0.33 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.27082 | 0.27082 | 0.27082 | 0.0 | 2.31 Other | | 0.02719 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278512.0 ave 278512 max 278512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278512 Ave neighs/atom = 34.814000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.2159014062, Press = 2.14115059568169 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -23248.358 -23248.358 -23585.502 -23585.502 326.07343 326.07343 157243.94 157243.94 503.38029 503.38029 12000 -23254.054 -23254.054 -23602.204 -23602.204 336.71805 336.71805 157292.02 157292.02 229.01433 229.01433 Loop time of 11.5828 on 1 procs for 1000 steps with 8000 atoms Performance: 7.459 ns/day, 3.217 hours/ns, 86.335 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.249 | 11.249 | 11.249 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037923 | 0.037923 | 0.037923 | 0.0 | 0.33 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.26896 | 0.26896 | 0.26896 | 0.0 | 2.32 Other | | 0.027 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278858.0 ave 278858 max 278858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278858 Ave neighs/atom = 34.857250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.240212739885, Press = -2.87803898270605 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -23254.054 -23254.054 -23602.204 -23602.204 336.71805 336.71805 157292.02 157292.02 229.01433 229.01433 13000 -23252.502 -23252.502 -23599.727 -23599.727 335.82309 335.82309 157511.24 157511.24 -736.24776 -736.24776 Loop time of 12.2435 on 1 procs for 1000 steps with 8000 atoms Performance: 7.057 ns/day, 3.401 hours/ns, 81.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.896 | 11.896 | 11.896 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039009 | 0.039009 | 0.039009 | 0.0 | 0.32 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.27996 | 0.27996 | 0.27996 | 0.0 | 2.29 Other | | 0.02851 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278354.0 ave 278354 max 278354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278354 Ave neighs/atom = 34.794250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.221585291125, Press = -0.738036307422901 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -23252.502 -23252.502 -23599.727 -23599.727 335.82309 335.82309 157511.24 157511.24 -736.24776 -736.24776 14000 -23247.218 -23247.218 -23595.748 -23595.748 337.08525 337.08525 157467.68 157467.68 -507.81134 -507.81134 Loop time of 11.7916 on 1 procs for 1000 steps with 8000 atoms Performance: 7.327 ns/day, 3.275 hours/ns, 84.806 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.455 | 11.455 | 11.455 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038193 | 0.038193 | 0.038193 | 0.0 | 0.32 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.27133 | 0.27133 | 0.27133 | 0.0 | 2.30 Other | | 0.02721 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277926.0 ave 277926 max 277926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277926 Ave neighs/atom = 34.740750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.221978145086, Press = 2.6506602652301 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -23247.218 -23247.218 -23595.748 -23595.748 337.08525 337.08525 157467.68 157467.68 -507.81134 -507.81134 15000 -23253.319 -23253.319 -23595.417 -23595.417 330.86457 330.86457 157318.58 157318.58 112.86372 112.86372 Loop time of 11.5473 on 1 procs for 1000 steps with 8000 atoms Performance: 7.482 ns/day, 3.208 hours/ns, 86.600 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.217 | 11.217 | 11.217 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037449 | 0.037449 | 0.037449 | 0.0 | 0.32 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.26663 | 0.26663 | 0.26663 | 0.0 | 2.31 Other | | 0.02643 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278064.0 ave 278064 max 278064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278064 Ave neighs/atom = 34.758000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.204906446381, Press = 2.90486589291389 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -23253.319 -23253.319 -23595.417 -23595.417 330.86457 330.86457 157318.58 157318.58 112.86372 112.86372 16000 -23245.158 -23245.158 -23598.578 -23598.578 341.81461 341.81461 157233.37 157233.37 588.49679 588.49679 Loop time of 11.3658 on 1 procs for 1000 steps with 8000 atoms Performance: 7.602 ns/day, 3.157 hours/ns, 87.983 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.039 | 11.039 | 11.039 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037113 | 0.037113 | 0.037113 | 0.0 | 0.33 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.26413 | 0.26413 | 0.26413 | 0.0 | 2.32 Other | | 0.02588 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278162.0 ave 278162 max 278162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278162 Ave neighs/atom = 34.770250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.235931951679, Press = 1.57856727421757 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -23245.158 -23245.158 -23598.578 -23598.578 341.81461 341.81461 157233.37 157233.37 588.49679 588.49679 17000 -23249.63 -23249.63 -23595.496 -23595.496 334.50879 334.50879 157270.55 157270.55 385.3003 385.3003 Loop time of 11.431 on 1 procs for 1000 steps with 8000 atoms Performance: 7.558 ns/day, 3.175 hours/ns, 87.481 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.103 | 11.103 | 11.103 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037058 | 0.037058 | 0.037058 | 0.0 | 0.32 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.26453 | 0.26453 | 0.26453 | 0.0 | 2.31 Other | | 0.02591 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278222.0 ave 278222 max 278222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278222 Ave neighs/atom = 34.777750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.270799099098, Press = -0.709008419352106 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -23249.63 -23249.63 -23595.496 -23595.496 334.50879 334.50879 157270.55 157270.55 385.3003 385.3003 18000 -23250.012 -23250.012 -23589.016 -23589.016 327.8716 327.8716 157528.51 157528.51 -824.22006 -824.22006 Loop time of 11.415 on 1 procs for 1000 steps with 8000 atoms Performance: 7.569 ns/day, 3.171 hours/ns, 87.604 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.087 | 11.087 | 11.087 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036976 | 0.036976 | 0.036976 | 0.0 | 0.32 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.26487 | 0.26487 | 0.26487 | 0.0 | 2.32 Other | | 0.02604 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278584.0 ave 278584 max 278584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278584 Ave neighs/atom = 34.823000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.294358327963, Press = -1.51662022996099 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -23250.012 -23250.012 -23589.016 -23589.016 327.8716 327.8716 157528.51 157528.51 -824.22006 -824.22006 19000 -23249.217 -23249.217 -23594.069 -23594.069 333.52797 333.52797 157507.21 157507.21 -708.36898 -708.36898 Loop time of 11.4885 on 1 procs for 1000 steps with 8000 atoms Performance: 7.521 ns/day, 3.191 hours/ns, 87.043 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.16 | 11.16 | 11.16 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037258 | 0.037258 | 0.037258 | 0.0 | 0.32 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.26563 | 0.26563 | 0.26563 | 0.0 | 2.31 Other | | 0.02607 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278416.0 ave 278416 max 278416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278416 Ave neighs/atom = 34.802000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.41097619828, Press = 1.24518185528409 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -23249.217 -23249.217 -23594.069 -23594.069 333.52797 333.52797 157507.21 157507.21 -708.36898 -708.36898 20000 -23252.437 -23252.437 -23602.712 -23602.712 338.77221 338.77221 157372.73 157372.73 -90.728436 -90.728436 Loop time of 11.43 on 1 procs for 1000 steps with 8000 atoms Performance: 7.559 ns/day, 3.175 hours/ns, 87.489 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.102 | 11.102 | 11.102 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037386 | 0.037386 | 0.037386 | 0.0 | 0.33 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.26493 | 0.26493 | 0.26493 | 0.0 | 2.32 Other | | 0.0261 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278092.0 ave 278092 max 278092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278092 Ave neighs/atom = 34.761500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.379151865538, Press = 1.60354457244995 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -23252.437 -23252.437 -23602.712 -23602.712 338.77221 338.77221 157372.73 157372.73 -90.728436 -90.728436 21000 -23254.805 -23254.805 -23600.015 -23600.015 333.8744 333.8744 157286.99 157286.99 278.40291 278.40291 Loop time of 10.895 on 1 procs for 1000 steps with 8000 atoms Performance: 7.930 ns/day, 3.026 hours/ns, 91.785 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.578 | 10.578 | 10.578 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036113 | 0.036113 | 0.036113 | 0.0 | 0.33 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.25587 | 0.25587 | 0.25587 | 0.0 | 2.35 Other | | 0.02498 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277936.0 ave 277936 max 277936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277936 Ave neighs/atom = 34.742000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.358195978044, Press = 1.55474559555223 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -23254.805 -23254.805 -23600.015 -23600.015 333.8744 333.8744 157286.99 157286.99 278.40291 278.40291 22000 -23254.992 -23254.992 -23598.157 -23598.157 331.89605 331.89605 157219.59 157219.59 558.33123 558.33123 Loop time of 11.3266 on 1 procs for 1000 steps with 8000 atoms Performance: 7.628 ns/day, 3.146 hours/ns, 88.288 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11 | 11 | 11 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036806 | 0.036806 | 0.036806 | 0.0 | 0.32 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.26366 | 0.26366 | 0.26366 | 0.0 | 2.33 Other | | 0.02561 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278128.0 ave 278128 max 278128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278128 Ave neighs/atom = 34.766000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.211746031791, Press = 0.730237984378887 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -23254.992 -23254.992 -23598.157 -23598.157 331.89605 331.89605 157219.59 157219.59 558.33123 558.33123 23000 -23253.749 -23253.749 -23607.514 -23607.514 342.14824 342.14824 157301.1 157301.1 214.83329 214.83329 Loop time of 10.7244 on 1 procs for 1000 steps with 8000 atoms Performance: 8.056 ns/day, 2.979 hours/ns, 93.245 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.411 | 10.411 | 10.411 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035567 | 0.035567 | 0.035567 | 0.0 | 0.33 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.25375 | 0.25375 | 0.25375 | 0.0 | 2.37 Other | | 0.02371 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278418.0 ave 278418 max 278418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278418 Ave neighs/atom = 34.802250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.196207012372, Press = -0.847585763892388 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -23253.749 -23253.749 -23607.514 -23607.514 342.14824 342.14824 157301.1 157301.1 214.83329 214.83329 24000 -23245.13 -23245.13 -23594.416 -23594.416 337.81658 337.81658 157627.82 157627.82 -1232.6253 -1232.6253 Loop time of 10.7177 on 1 procs for 1000 steps with 8000 atoms Performance: 8.061 ns/day, 2.977 hours/ns, 93.303 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.405 | 10.405 | 10.405 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035479 | 0.035479 | 0.035479 | 0.0 | 0.33 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.2532 | 0.2532 | 0.2532 | 0.0 | 2.36 Other | | 0.02363 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277942.0 ave 277942 max 277942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277942 Ave neighs/atom = 34.742750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.212299381992, Press = -0.856801757458702 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -23245.13 -23245.13 -23594.416 -23594.416 337.81658 337.81658 157627.82 157627.82 -1232.6253 -1232.6253 25000 -23254.339 -23254.339 -23599.215 -23599.215 333.55132 333.55132 157458.19 157458.19 -504.66995 -504.66995 Loop time of 10.7502 on 1 procs for 1000 steps with 8000 atoms Performance: 8.037 ns/day, 2.986 hours/ns, 93.021 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.438 | 10.438 | 10.438 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035413 | 0.035413 | 0.035413 | 0.0 | 0.33 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.25331 | 0.25331 | 0.25331 | 0.0 | 2.36 Other | | 0.02353 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277910.0 ave 277910 max 277910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277910 Ave neighs/atom = 34.738750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.259532132829, Press = 1.37040906144083 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -23254.339 -23254.339 -23599.215 -23599.215 333.55132 333.55132 157458.19 157458.19 -504.66995 -504.66995 26000 -23256.412 -23256.412 -23592.796 -23592.796 325.33775 325.33775 157320.96 157320.96 43.391292 43.391292 Loop time of 10.686 on 1 procs for 1000 steps with 8000 atoms Performance: 8.085 ns/day, 2.968 hours/ns, 93.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.375 | 10.375 | 10.375 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035357 | 0.035357 | 0.035357 | 0.0 | 0.33 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.25212 | 0.25212 | 0.25212 | 0.0 | 2.36 Other | | 0.02345 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278086.0 ave 278086 max 278086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278086 Ave neighs/atom = 34.760750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.253536567367, Press = 1.11259038173336 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -23256.412 -23256.412 -23592.796 -23592.796 325.33775 325.33775 157320.96 157320.96 43.391292 43.391292 27000 -23248.197 -23248.197 -23591.388 -23591.388 331.92096 331.92096 157298.45 157298.45 243.90154 243.90154 Loop time of 10.8016 on 1 procs for 1000 steps with 8000 atoms Performance: 7.999 ns/day, 3.000 hours/ns, 92.579 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.488 | 10.488 | 10.488 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035735 | 0.035735 | 0.035735 | 0.0 | 0.33 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.25404 | 0.25404 | 0.25404 | 0.0 | 2.35 Other | | 0.02377 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278770.0 ave 278770 max 278770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278770 Ave neighs/atom = 34.846250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.247995903644, Press = 0.567756195750777 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pa34 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -23293.999 -23293.999 -23615.565 -23615.565 311.00685 311.00685 157281.19 157281.19 -8.6307961 -8.6307961 28000 -23286.05 -23286.05 -23609.055 -23609.055 312.39935 312.39935 157337.7 157337.7 -213.80334 -213.80334 Loop time of 10.6582 on 1 procs for 1000 steps with 8000 atoms Performance: 8.106 ns/day, 2.961 hours/ns, 93.824 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.347 | 10.347 | 10.347 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035105 | 0.035105 | 0.035105 | 0.0 | 0.33 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.25241 | 0.25241 | 0.25241 | 0.0 | 2.37 Other | | 0.02367 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278120.0 ave 278120 max 278120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278120 Ave neighs/atom = 34.765000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.06275738726, Press = -2.09569160063585 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -23286.05 -23286.05 -23609.055 -23609.055 312.39935 312.39935 157337.7 157337.7 -213.80334 -213.80334 29000 -23296.736 -23296.736 -23621.743 -23621.743 314.33506 314.33506 157356.43 157356.43 -347.53277 -347.53277 Loop time of 10.4775 on 1 procs for 1000 steps with 8000 atoms Performance: 8.246 ns/day, 2.910 hours/ns, 95.442 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.168 | 10.168 | 10.168 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034929 | 0.034929 | 0.034929 | 0.0 | 0.33 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.25169 | 0.25169 | 0.25169 | 0.0 | 2.40 Other | | 0.02309 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278226.0 ave 278226 max 278226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278226 Ave neighs/atom = 34.778250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.093182155577, Press = -1.97242348107403 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -23296.736 -23296.736 -23621.743 -23621.743 314.33506 314.33506 157356.43 157356.43 -347.53277 -347.53277 30000 -23285.442 -23285.442 -23614.564 -23614.564 318.31492 318.31492 157433.03 157433.03 -600.57486 -600.57486 Loop time of 10.2706 on 1 procs for 1000 steps with 8000 atoms Performance: 8.412 ns/day, 2.853 hours/ns, 97.365 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9664 | 9.9664 | 9.9664 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034492 | 0.034492 | 0.034492 | 0.0 | 0.34 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.24766 | 0.24766 | 0.24766 | 0.0 | 2.41 Other | | 0.02203 | | | 0.21 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277760.0 ave 277760 max 277760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277760 Ave neighs/atom = 34.720000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.145188063448, Press = -1.7724534795548 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -23285.442 -23285.442 -23614.564 -23614.564 318.31492 318.31492 157433.03 157433.03 -600.57486 -600.57486 31000 -23292.825 -23292.825 -23619.963 -23619.963 316.39498 316.39498 157452.94 157452.94 -742.30213 -742.30213 Loop time of 10.2405 on 1 procs for 1000 steps with 8000 atoms Performance: 8.437 ns/day, 2.845 hours/ns, 97.651 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9365 | 9.9365 | 9.9365 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034544 | 0.034544 | 0.034544 | 0.0 | 0.34 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.24741 | 0.24741 | 0.24741 | 0.0 | 2.42 Other | | 0.02202 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277562.0 ave 277562 max 277562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277562 Ave neighs/atom = 34.695250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.117499145035, Press = -1.4379257531705 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -23292.825 -23292.825 -23619.963 -23619.963 316.39498 316.39498 157452.94 157452.94 -742.30213 -742.30213 32000 -23296.277 -23296.277 -23623.718 -23623.718 316.6887 316.6887 157386.72 157386.72 -456.98407 -456.98407 Loop time of 10.2542 on 1 procs for 1000 steps with 8000 atoms Performance: 8.426 ns/day, 2.848 hours/ns, 97.521 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.95 | 9.95 | 9.95 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034524 | 0.034524 | 0.034524 | 0.0 | 0.34 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.24746 | 0.24746 | 0.24746 | 0.0 | 2.41 Other | | 0.0221 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277462.0 ave 277462 max 277462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277462 Ave neighs/atom = 34.682750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.10448626694, Press = -1.17421491666322 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -23296.277 -23296.277 -23623.718 -23623.718 316.6887 316.6887 157386.72 157386.72 -456.98407 -456.98407 33000 -23290.855 -23290.855 -23612.302 -23612.302 310.89102 310.89102 157379.07 157379.07 -427.4346 -427.4346 Loop time of 10.2174 on 1 procs for 1000 steps with 8000 atoms Performance: 8.456 ns/day, 2.838 hours/ns, 97.872 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9135 | 9.9135 | 9.9135 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034425 | 0.034425 | 0.034425 | 0.0 | 0.34 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.24741 | 0.24741 | 0.24741 | 0.0 | 2.42 Other | | 0.02207 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277508.0 ave 277508 max 277508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277508 Ave neighs/atom = 34.688500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.052580146552, Press = -1.09992981969206 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -23290.855 -23290.855 -23612.302 -23612.302 310.89102 310.89102 157379.07 157379.07 -427.4346 -427.4346 34000 -23296.563 -23296.563 -23615.622 -23615.622 308.58215 308.58215 157360.08 157360.08 -392.55776 -392.55776 Loop time of 10.2338 on 1 procs for 1000 steps with 8000 atoms Performance: 8.443 ns/day, 2.843 hours/ns, 97.716 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9299 | 9.9299 | 9.9299 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034539 | 0.034539 | 0.034539 | 0.0 | 0.34 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.24734 | 0.24734 | 0.24734 | 0.0 | 2.42 Other | | 0.02197 | | | 0.21 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277790.0 ave 277790 max 277790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277790 Ave neighs/atom = 34.723750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.062978633927, Press = -0.947315074322069 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -23296.563 -23296.563 -23615.622 -23615.622 308.58215 308.58215 157360.08 157360.08 -392.55776 -392.55776 35000 -23290.747 -23290.747 -23613.609 -23613.609 312.26039 312.26039 157341.63 157341.63 -209.07372 -209.07372 Loop time of 10.2212 on 1 procs for 1000 steps with 8000 atoms Performance: 8.453 ns/day, 2.839 hours/ns, 97.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9172 | 9.9172 | 9.9172 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034421 | 0.034421 | 0.034421 | 0.0 | 0.34 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.2475 | 0.2475 | 0.2475 | 0.0 | 2.42 Other | | 0.02204 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277956.0 ave 277956 max 277956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277956 Ave neighs/atom = 34.744500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.04307026996, Press = -0.771768928270683 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.74043834 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -23290.747 -23290.747 -23613.609 -23613.609 312.26039 312.26039 157341.63 157341.63 -209.07372 -209.07372 36000 -23287.341 -23287.341 -23613.94 -23613.94 315.87494 315.87494 157364.96 157364.96 -327.18058 -327.18058 Loop time of 10.2206 on 1 procs for 1000 steps with 8000 atoms Performance: 8.454 ns/day, 2.839 hours/ns, 97.842 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9159 | 9.9159 | 9.9159 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034485 | 0.034485 | 0.034485 | 0.0 | 0.34 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.24807 | 0.24807 | 0.24807 | 0.0 | 2.43 Other | | 0.02207 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277724.0 ave 277724 max 277724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277724 Ave neighs/atom = 34.715500 Neighbor list builds = 0 Dangerous builds = 0 157284.143333806 LAMMPS calculation completed