LAMMPS (8 Apr 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 5.4309498 5.4309498 5.4309498 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.309498 54.309498 54.309498) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 160187.035286095 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_381114941873_003#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36716.216 -36716.216 -37039.998 -37039.998 313.15 313.15 160187.04 160187.04 2158.9512 2158.9512 1000 -36365.748 -36365.748 -36711.018 -36711.018 333.93318 333.93318 160947.39 160947.39 443.93666 443.93666 Loop time of 9.19877 on 1 procs for 1000 steps with 8000 atoms Performance: 9.393 ns/day, 2.555 hours/ns, 108.710 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 | 8.8351 | 8.8351 | 8.8351 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043335 | 0.043335 | 0.043335 | 0.0 | 0.47 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.28924 | 0.28924 | 0.28924 | 0.0 | 3.14 Other | | 0.03106 | | | 0.34 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36365.748 -36365.748 -36711.018 -36711.018 333.93318 333.93318 160947.39 160947.39 443.93666 443.93666 2000 -36399.549 -36399.549 -36709.746 -36709.746 300.01028 318.94828 160932.92 160932.92 653.79367 653.79367 Loop time of 9.73939 on 1 procs for 1000 steps with 8000 atoms Performance: 8.871 ns/day, 2.705 hours/ns, 102.676 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 | 9.39 | 9.39 | 9.39 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041542 | 0.041542 | 0.041542 | 0.0 | 0.43 Output | 7.29e-05 | 7.29e-05 | 7.29e-05 | 0.0 | 0.00 Modify | 0.27851 | 0.27851 | 0.27851 | 0.0 | 2.86 Other | | 0.02928 | | | 0.30 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: 272856.0 ave 272856 max 272856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272856 Ave neighs/atom = 34.107000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36358.486 -36358.486 -36688.263 -36688.263 318.94828 318.94828 160932.92 160932.92 653.79367 653.79367 3000 -36341.434 -36341.434 -36690.85 -36690.85 337.94175 337.94175 160977.85 160977.85 452.40641 452.40641 Loop time of 10.0332 on 1 procs for 1000 steps with 8000 atoms Performance: 8.611 ns/day, 2.787 hours/ns, 99.669 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 | 9.6764 | 9.6764 | 9.6764 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042314 | 0.042314 | 0.042314 | 0.0 | 0.42 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.28436 | 0.28436 | 0.28436 | 0.0 | 2.83 Other | | 0.03008 | | | 0.30 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: 272948.0 ave 272948 max 272948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272948 Ave neighs/atom = 34.118500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36341.434 -36341.434 -36690.85 -36690.85 337.94175 337.94175 160977.85 160977.85 452.40641 452.40641 4000 -36348.202 -36348.202 -36675.653 -36675.653 316.69802 316.69802 160975.69 160975.69 444.92609 444.92609 Loop time of 9.91048 on 1 procs for 1000 steps with 8000 atoms Performance: 8.718 ns/day, 2.753 hours/ns, 100.903 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 | 9.5569 | 9.5569 | 9.5569 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041738 | 0.041738 | 0.041738 | 0.0 | 0.42 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.28214 | 0.28214 | 0.28214 | 0.0 | 2.85 Other | | 0.02967 | | | 0.30 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: 272866.0 ave 272866 max 272866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272866 Ave neighs/atom = 34.108250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36348.202 -36348.202 -36675.653 -36675.653 316.69802 316.69802 160975.69 160975.69 444.92609 444.92609 5000 -36350.365 -36350.365 -36691.783 -36691.783 330.20682 330.20682 160947.66 160947.66 575.46785 575.46785 Loop time of 9.64905 on 1 procs for 1000 steps with 8000 atoms Performance: 8.954 ns/day, 2.680 hours/ns, 103.637 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 | 9.3009 | 9.3009 | 9.3009 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040515 | 0.040515 | 0.040515 | 0.0 | 0.42 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.27871 | 0.27871 | 0.27871 | 0.0 | 2.89 Other | | 0.02886 | | | 0.30 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: 273064.0 ave 273064 max 273064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273064 Ave neighs/atom = 34.133000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.715174265969, Press = -245.694438807368 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36350.365 -36350.365 -36691.783 -36691.783 330.20682 330.20682 160947.66 160947.66 575.46785 575.46785 6000 -36341.516 -36341.516 -36692.022 -36692.022 338.99662 338.99662 160903.85 160903.85 934.19412 934.19412 Loop time of 9.54381 on 1 procs for 1000 steps with 8000 atoms Performance: 9.053 ns/day, 2.651 hours/ns, 104.780 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 | 9.1943 | 9.1943 | 9.1943 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040413 | 0.040413 | 0.040413 | 0.0 | 0.42 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.28049 | 0.28049 | 0.28049 | 0.0 | 2.94 Other | | 0.02861 | | | 0.30 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: 272890.0 ave 272890 max 272890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272890 Ave neighs/atom = 34.111250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723820714517, Press = -33.6136190172782 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36341.516 -36341.516 -36692.022 -36692.022 338.99662 338.99662 160903.85 160903.85 934.19412 934.19412 7000 -36353.403 -36353.403 -36678.575 -36678.575 314.49429 314.49429 160927.45 160927.45 770.24753 770.24753 Loop time of 9.52063 on 1 procs for 1000 steps with 8000 atoms Performance: 9.075 ns/day, 2.645 hours/ns, 105.035 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 | 9.1716 | 9.1716 | 9.1716 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040373 | 0.040373 | 0.040373 | 0.0 | 0.42 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.2799 | 0.2799 | 0.2799 | 0.0 | 2.94 Other | | 0.02868 | | | 0.30 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: 272824.0 ave 272824 max 272824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272824 Ave neighs/atom = 34.103000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906961698173, Press = -16.7191531253496 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36353.403 -36353.403 -36678.575 -36678.575 314.49429 314.49429 160927.45 160927.45 770.24753 770.24753 8000 -36341.721 -36341.721 -36692.209 -36692.209 338.97881 338.97881 161012.92 161012.92 212.10392 212.10392 Loop time of 9.62187 on 1 procs for 1000 steps with 8000 atoms Performance: 8.980 ns/day, 2.673 hours/ns, 103.930 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 | 9.2711 | 9.2711 | 9.2711 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040683 | 0.040683 | 0.040683 | 0.0 | 0.42 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.28139 | 0.28139 | 0.28139 | 0.0 | 2.92 Other | | 0.02868 | | | 0.30 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: 272926.0 ave 272926 max 272926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272926 Ave neighs/atom = 34.115750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.077011763209, Press = -7.9347268731433 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36341.721 -36341.721 -36692.209 -36692.209 338.97881 338.97881 161012.92 161012.92 212.10392 212.10392 9000 -36350.072 -36350.072 -36695.441 -36695.441 334.02831 334.02831 161011.81 161011.81 152.8225 152.8225 Loop time of 9.74405 on 1 procs for 1000 steps with 8000 atoms Performance: 8.867 ns/day, 2.707 hours/ns, 102.627 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3898 | 9.3898 | 9.3898 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040837 | 0.040837 | 0.040837 | 0.0 | 0.42 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.28419 | 0.28419 | 0.28419 | 0.0 | 2.92 Other | | 0.02915 | | | 0.30 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: 272908.0 ave 272908 max 272908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272908 Ave neighs/atom = 34.113500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.020359964477, Press = -6.01789032659811 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36350.072 -36350.072 -36695.441 -36695.441 334.02831 334.02831 161011.81 161011.81 152.8225 152.8225 10000 -36348.059 -36348.059 -36695.409 -36695.409 335.94421 335.94421 161019.19 161019.19 142.93614 142.93614 Loop time of 9.50608 on 1 procs for 1000 steps with 8000 atoms Performance: 9.089 ns/day, 2.641 hours/ns, 105.196 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 | 9.1586 | 9.1586 | 9.1586 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040344 | 0.040344 | 0.040344 | 0.0 | 0.42 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.2785 | 0.2785 | 0.2785 | 0.0 | 2.93 Other | | 0.02857 | | | 0.30 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: 272876.0 ave 272876 max 272876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272876 Ave neighs/atom = 34.109500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.133078373822, Press = -5.75341473729842 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36348.059 -36348.059 -36695.409 -36695.409 335.94421 335.94421 161019.19 161019.19 142.93614 142.93614 11000 -36338.916 -36338.916 -36684.806 -36684.806 334.53116 334.53116 161039.59 161039.59 88.958634 88.958634 Loop time of 9.32844 on 1 procs for 1000 steps with 8000 atoms Performance: 9.262 ns/day, 2.591 hours/ns, 107.199 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 | 8.9847 | 8.9847 | 8.9847 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039903 | 0.039903 | 0.039903 | 0.0 | 0.43 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.27527 | 0.27527 | 0.27527 | 0.0 | 2.95 Other | | 0.02851 | | | 0.31 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: 272762.0 ave 272762 max 272762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272762 Ave neighs/atom = 34.095250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.220901140356, Press = -6.43289399385533 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36338.916 -36338.916 -36684.806 -36684.806 334.53116 334.53116 161039.59 161039.59 88.958634 88.958634 12000 -36348.215 -36348.215 -36687.41 -36687.41 328.05669 328.05669 161047.77 161047.77 -52.540376 -52.540376 Loop time of 9.49576 on 1 procs for 1000 steps with 8000 atoms Performance: 9.099 ns/day, 2.638 hours/ns, 105.310 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 | 9.1506 | 9.1506 | 9.1506 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039803 | 0.039803 | 0.039803 | 0.0 | 0.42 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.27726 | 0.27726 | 0.27726 | 0.0 | 2.92 Other | | 0.02803 | | | 0.30 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: 272834.0 ave 272834 max 272834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272834 Ave neighs/atom = 34.104250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.336488374947, Press = -6.86722625713294 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36348.215 -36348.215 -36687.41 -36687.41 328.05669 328.05669 161047.77 161047.77 -52.540376 -52.540376 13000 -36346.005 -36346.005 -36695.095 -36695.095 337.6274 337.6274 161062.31 161062.31 -154.80505 -154.80505 Loop time of 9.2402 on 1 procs for 1000 steps with 8000 atoms Performance: 9.350 ns/day, 2.567 hours/ns, 108.223 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 | 8.901 | 8.901 | 8.901 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039176 | 0.039176 | 0.039176 | 0.0 | 0.42 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.27257 | 0.27257 | 0.27257 | 0.0 | 2.95 Other | | 0.02738 | | | 0.30 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: 272866.0 ave 272866 max 272866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272866 Ave neighs/atom = 34.108250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.475230549981, Press = -4.0026989514823 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36346.005 -36346.005 -36695.095 -36695.095 337.6274 337.6274 161062.31 161062.31 -154.80505 -154.80505 14000 -36339.422 -36339.422 -36681.92 -36681.92 331.25173 331.25173 161063.27 161063.27 -73.466933 -73.466933 Loop time of 9.2772 on 1 procs for 1000 steps with 8000 atoms Performance: 9.313 ns/day, 2.577 hours/ns, 107.791 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 | 8.9372 | 8.9372 | 8.9372 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03935 | 0.03935 | 0.03935 | 0.0 | 0.42 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.27332 | 0.27332 | 0.27332 | 0.0 | 2.95 Other | | 0.0273 | | | 0.29 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: 272778.0 ave 272778 max 272778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272778 Ave neighs/atom = 34.097250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.466405564647, Press = -2.40356299142835 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36339.422 -36339.422 -36681.92 -36681.92 331.25173 331.25173 161063.27 161063.27 -73.466933 -73.466933 15000 -36349.02 -36349.02 -36691.533 -36691.533 331.26532 331.26532 161055.76 161055.76 -123.38017 -123.38017 Loop time of 9.13528 on 1 procs for 1000 steps with 8000 atoms Performance: 9.458 ns/day, 2.538 hours/ns, 109.466 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 | 8.7982 | 8.7982 | 8.7982 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039043 | 0.039043 | 0.039043 | 0.0 | 0.43 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.27097 | 0.27097 | 0.27097 | 0.0 | 2.97 Other | | 0.02707 | | | 0.30 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: 272916.0 ave 272916 max 272916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272916 Ave neighs/atom = 34.114500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.56645668758, Press = -2.10031608866611 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36349.02 -36349.02 -36691.533 -36691.533 331.26532 331.26532 161055.76 161055.76 -123.38017 -123.38017 16000 -36346.122 -36346.122 -36698.21 -36698.21 340.52631 340.52631 161077.12 161077.12 -225.00139 -225.00139 Loop time of 9.25634 on 1 procs for 1000 steps with 8000 atoms Performance: 9.334 ns/day, 2.571 hours/ns, 108.034 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 | 8.9157 | 8.9157 | 8.9157 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039422 | 0.039422 | 0.039422 | 0.0 | 0.43 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.27384 | 0.27384 | 0.27384 | 0.0 | 2.96 Other | | 0.02735 | | | 0.30 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: 272812.0 ave 272812 max 272812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272812 Ave neighs/atom = 34.101500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.600924068637, Press = -2.40481244839285 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36346.122 -36346.122 -36698.21 -36698.21 340.52631 340.52631 161077.12 161077.12 -225.00139 -225.00139 17000 -36351.985 -36351.985 -36699.104 -36699.104 335.72067 335.72067 161116.36 161116.36 -560.70299 -560.70299 Loop time of 9.37275 on 1 procs for 1000 steps with 8000 atoms Performance: 9.218 ns/day, 2.604 hours/ns, 106.692 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 | 9.029 | 9.029 | 9.029 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039703 | 0.039703 | 0.039703 | 0.0 | 0.42 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.27637 | 0.27637 | 0.27637 | 0.0 | 2.95 Other | | 0.02764 | | | 0.29 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: 272704.0 ave 272704 max 272704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272704 Ave neighs/atom = 34.088000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.552346420116, Press = -2.93997772649223 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36351.985 -36351.985 -36699.104 -36699.104 335.72067 335.72067 161116.36 161116.36 -560.70299 -560.70299 18000 -36342.556 -36342.556 -36690.729 -36690.729 336.73959 336.73959 161151.23 161151.23 -680.68972 -680.68972 Loop time of 9.6101 on 1 procs for 1000 steps with 8000 atoms Performance: 8.991 ns/day, 2.669 hours/ns, 104.057 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 | 9.2599 | 9.2599 | 9.2599 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040391 | 0.040391 | 0.040391 | 0.0 | 0.42 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.28126 | 0.28126 | 0.28126 | 0.0 | 2.93 Other | | 0.0285 | | | 0.30 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: 272748.0 ave 272748 max 272748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272748 Ave neighs/atom = 34.093500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.488995327855, Press = -2.70823175359565 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36342.556 -36342.556 -36690.729 -36690.729 336.73959 336.73959 161151.23 161151.23 -680.68972 -680.68972 19000 -36345.53 -36345.53 -36694.247 -36694.247 337.26524 337.26524 161141.01 161141.01 -655.46184 -655.46184 Loop time of 9.2127 on 1 procs for 1000 steps with 8000 atoms Performance: 9.378 ns/day, 2.559 hours/ns, 108.546 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 | 8.874 | 8.874 | 8.874 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039266 | 0.039266 | 0.039266 | 0.0 | 0.43 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.27215 | 0.27215 | 0.27215 | 0.0 | 2.95 Other | | 0.02726 | | | 0.30 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: 272800.0 ave 272800 max 272800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272800 Ave neighs/atom = 34.100000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.481072676442, Press = -2.16941940338766 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36345.53 -36345.53 -36694.247 -36694.247 337.26524 337.26524 161141.01 161141.01 -655.46184 -655.46184 20000 -36347.714 -36347.714 -36692.948 -36692.948 333.89824 333.89824 161115.03 161115.03 -475.94439 -475.94439 Loop time of 9.15379 on 1 procs for 1000 steps with 8000 atoms Performance: 9.439 ns/day, 2.543 hours/ns, 109.244 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 | 8.8166 | 8.8166 | 8.8166 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039121 | 0.039121 | 0.039121 | 0.0 | 0.43 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.27101 | 0.27101 | 0.27101 | 0.0 | 2.96 Other | | 0.02706 | | | 0.30 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: 272714.0 ave 272714 max 272714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272714 Ave neighs/atom = 34.089250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.581850126707, Press = -1.70496318101704 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36347.714 -36347.714 -36692.948 -36692.948 333.89824 333.89824 161115.03 161115.03 -475.94439 -475.94439 21000 -36342.499 -36342.499 -36695.42 -36695.42 341.33133 341.33133 161079.06 161079.06 -228.64041 -228.64041 Loop time of 9.37385 on 1 procs for 1000 steps with 8000 atoms Performance: 9.217 ns/day, 2.604 hours/ns, 106.680 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 | 9.0311 | 9.0311 | 9.0311 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039583 | 0.039583 | 0.039583 | 0.0 | 0.42 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.27546 | 0.27546 | 0.27546 | 0.0 | 2.94 Other | | 0.02763 | | | 0.29 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: 272788.0 ave 272788 max 272788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272788 Ave neighs/atom = 34.098500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.580848478544, Press = -1.08875009392716 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36342.499 -36342.499 -36695.42 -36695.42 341.33133 341.33133 161079.06 161079.06 -228.64041 -228.64041 22000 -36350.999 -36350.999 -36686.641 -36686.641 324.62063 324.62063 161058.26 161058.26 -134.84303 -134.84303 Loop time of 9.30627 on 1 procs for 1000 steps with 8000 atoms Performance: 9.284 ns/day, 2.585 hours/ns, 107.454 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 | 8.9659 | 8.9659 | 8.9659 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039562 | 0.039562 | 0.039562 | 0.0 | 0.43 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.27333 | 0.27333 | 0.27333 | 0.0 | 2.94 Other | | 0.02743 | | | 0.29 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: 272774.0 ave 272774 max 272774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272774 Ave neighs/atom = 34.096750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.629628767069, Press = -1.00200395858899 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36350.999 -36350.999 -36686.641 -36686.641 324.62063 324.62063 161058.26 161058.26 -134.84303 -134.84303 23000 -36346.801 -36346.801 -36686.404 -36686.404 328.45214 328.45214 161074.89 161074.89 -200.79453 -200.79453 Loop time of 9.35236 on 1 procs for 1000 steps with 8000 atoms Performance: 9.238 ns/day, 2.598 hours/ns, 106.925 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 | 9.0108 | 9.0108 | 9.0108 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039493 | 0.039493 | 0.039493 | 0.0 | 0.42 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.27454 | 0.27454 | 0.27454 | 0.0 | 2.94 Other | | 0.02749 | | | 0.29 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: 272776.0 ave 272776 max 272776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272776 Ave neighs/atom = 34.097000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.661540152311, Press = -0.913580339576562 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36346.801 -36346.801 -36686.404 -36686.404 328.45214 328.45214 161074.89 161074.89 -200.79453 -200.79453 24000 -36346.617 -36346.617 -36692.412 -36692.412 334.44021 334.44021 161104.99 161104.99 -439.41613 -439.41613 Loop time of 9.49877 on 1 procs for 1000 steps with 8000 atoms Performance: 9.096 ns/day, 2.639 hours/ns, 105.277 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 | 9.1525 | 9.1525 | 9.1525 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039913 | 0.039913 | 0.039913 | 0.0 | 0.42 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.27823 | 0.27823 | 0.27823 | 0.0 | 2.93 Other | | 0.02805 | | | 0.30 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: 272830.0 ave 272830 max 272830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272830 Ave neighs/atom = 34.103750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.692569806569, Press = -0.928008685255695 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36346.617 -36346.617 -36692.412 -36692.412 334.44021 334.44021 161104.99 161104.99 -439.41613 -439.41613 25000 -36346.92 -36346.92 -36691.189 -36691.189 332.96414 332.96414 161137.72 161137.72 -651.73948 -651.73948 Loop time of 9.14896 on 1 procs for 1000 steps with 8000 atoms Performance: 9.444 ns/day, 2.541 hours/ns, 109.302 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 | 8.8119 | 8.8119 | 8.8119 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039132 | 0.039132 | 0.039132 | 0.0 | 0.43 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.27092 | 0.27092 | 0.27092 | 0.0 | 2.96 Other | | 0.02698 | | | 0.29 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: 272884.0 ave 272884 max 272884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272884 Ave neighs/atom = 34.110500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.636371904919, Press = -0.722290263451221 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36346.92 -36346.92 -36691.189 -36691.189 332.96414 332.96414 161137.72 161137.72 -651.73948 -651.73948 26000 -36347.421 -36347.421 -36692.771 -36692.771 334.01048 334.01048 161145.99 161145.99 -700.93018 -700.93018 Loop time of 8.64099 on 1 procs for 1000 steps with 8000 atoms Performance: 9.999 ns/day, 2.400 hours/ns, 115.727 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 | 8.3207 | 8.3207 | 8.3207 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036866 | 0.036866 | 0.036866 | 0.0 | 0.43 Output | 7.52e-05 | 7.52e-05 | 7.52e-05 | 0.0 | 0.00 Modify | 0.25824 | 0.25824 | 0.25824 | 0.0 | 2.99 Other | | 0.02516 | | | 0.29 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: 272734.0 ave 272734 max 272734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272734 Ave neighs/atom = 34.091750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.582949496008, Press = -0.592317654475528 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36347.421 -36347.421 -36692.771 -36692.771 334.01048 334.01048 161145.99 161145.99 -700.93018 -700.93018 27000 -36344.401 -36344.401 -36689.76 -36689.76 334.01787 334.01787 161171.4 161171.4 -830.47089 -830.47089 Loop time of 8.88565 on 1 procs for 1000 steps with 8000 atoms Performance: 9.724 ns/day, 2.468 hours/ns, 112.541 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 | 8.5582 | 8.5582 | 8.5582 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037555 | 0.037555 | 0.037555 | 0.0 | 0.42 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.26404 | 0.26404 | 0.26404 | 0.0 | 2.97 Other | | 0.02583 | | | 0.29 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: 272796.0 ave 272796 max 272796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272796 Ave neighs/atom = 34.099500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.506642833066, Press = -0.358194622462195 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36344.401 -36344.401 -36689.76 -36689.76 334.01787 334.01787 161171.4 161171.4 -830.47089 -830.47089 28000 -36350.932 -36350.932 -36694.017 -36694.017 331.81898 331.81898 161167.09 161167.09 -866.62629 -866.62629 Loop time of 8.66488 on 1 procs for 1000 steps with 8000 atoms Performance: 9.971 ns/day, 2.407 hours/ns, 115.408 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 | 8.3435 | 8.3435 | 8.3435 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036956 | 0.036956 | 0.036956 | 0.0 | 0.43 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.25897 | 0.25897 | 0.25897 | 0.0 | 2.99 Other | | 0.02538 | | | 0.29 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: 272704.0 ave 272704 max 272704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272704 Ave neighs/atom = 34.088000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.49364301897, Press = -0.196900422511973 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36350.932 -36350.932 -36694.017 -36694.017 331.81898 331.81898 161167.09 161167.09 -866.62629 -866.62629 29000 -36341.954 -36341.954 -36689.265 -36689.265 335.90595 335.90595 161149.76 161149.76 -659.20329 -659.20329 Loop time of 8.82505 on 1 procs for 1000 steps with 8000 atoms Performance: 9.790 ns/day, 2.451 hours/ns, 113.314 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 | 8.4988 | 8.4988 | 8.4988 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0375 | 0.0375 | 0.0375 | 0.0 | 0.42 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.26294 | 0.26294 | 0.26294 | 0.0 | 2.98 Other | | 0.02577 | | | 0.29 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: 272742.0 ave 272742 max 272742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272742 Ave neighs/atom = 34.092750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.460092471441, Press = -0.109286147531505 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36341.954 -36341.954 -36689.265 -36689.265 335.90595 335.90595 161149.76 161149.76 -659.20329 -659.20329 30000 -36350.039 -36350.039 -36693.815 -36693.815 332.48798 332.48798 161087.9 161087.9 -347.47386 -347.47386 Loop time of 8.87759 on 1 procs for 1000 steps with 8000 atoms Performance: 9.732 ns/day, 2.466 hours/ns, 112.643 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 | 8.5487 | 8.5487 | 8.5487 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037586 | 0.037586 | 0.037586 | 0.0 | 0.42 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.26538 | 0.26538 | 0.26538 | 0.0 | 2.99 Other | | 0.02593 | | | 0.29 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: 272660.0 ave 272660 max 272660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272660 Ave neighs/atom = 34.082500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.427532463909, Press = -0.277028613592039 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36350.039 -36350.039 -36693.815 -36693.815 332.48798 332.48798 161087.9 161087.9 -347.47386 -347.47386 31000 -36343.678 -36343.678 -36692.02 -36692.02 336.90335 336.90335 161075.7 161075.7 -196.02231 -196.02231 Loop time of 8.96078 on 1 procs for 1000 steps with 8000 atoms Performance: 9.642 ns/day, 2.489 hours/ns, 111.597 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 | 8.6314 | 8.6314 | 8.6314 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037817 | 0.037817 | 0.037817 | 0.0 | 0.42 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.26533 | 0.26533 | 0.26533 | 0.0 | 2.96 Other | | 0.02622 | | | 0.29 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: 272840.0 ave 272840 max 272840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272840 Ave neighs/atom = 34.105000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.430048695522, Press = -0.384491582250986 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36343.678 -36343.678 -36692.02 -36692.02 336.90335 336.90335 161075.7 161075.7 -196.02231 -196.02231 32000 -36352.314 -36352.314 -36697.724 -36697.724 334.06811 334.06811 161054.4 161054.4 -144.11031 -144.11031 Loop time of 8.84348 on 1 procs for 1000 steps with 8000 atoms Performance: 9.770 ns/day, 2.457 hours/ns, 113.078 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 | 8.5176 | 8.5176 | 8.5176 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037527 | 0.037527 | 0.037527 | 0.0 | 0.42 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.26252 | 0.26252 | 0.26252 | 0.0 | 2.97 Other | | 0.02583 | | | 0.29 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: 272738.0 ave 272738 max 272738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272738 Ave neighs/atom = 34.092250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.426826734729, Press = -0.369475423270488 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36352.314 -36352.314 -36697.724 -36697.724 334.06811 334.06811 161054.4 161054.4 -144.11031 -144.11031 33000 -36347.88 -36347.88 -36688.538 -36688.538 329.47185 329.47185 161076.09 161076.09 -241.23258 -241.23258 Loop time of 8.99403 on 1 procs for 1000 steps with 8000 atoms Performance: 9.606 ns/day, 2.498 hours/ns, 111.185 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 | 8.6629 | 8.6629 | 8.6629 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037781 | 0.037781 | 0.037781 | 0.0 | 0.42 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.26693 | 0.26693 | 0.26693 | 0.0 | 2.97 Other | | 0.02633 | | | 0.29 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: 272774.0 ave 272774 max 272774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272774 Ave neighs/atom = 34.096750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.441619656814, Press = -0.0655150097381425 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36347.88 -36347.88 -36688.538 -36688.538 329.47185 329.47185 161076.09 161076.09 -241.23258 -241.23258 34000 -36338.612 -36338.612 -36684.841 -36684.841 334.86066 334.86066 161090.18 161090.18 -241.92176 -241.92176 Loop time of 9.00875 on 1 procs for 1000 steps with 8000 atoms Performance: 9.591 ns/day, 2.502 hours/ns, 111.003 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 | 8.6784 | 8.6784 | 8.6784 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03802 | 0.03802 | 0.03802 | 0.0 | 0.42 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.26621 | 0.26621 | 0.26621 | 0.0 | 2.96 Other | | 0.02612 | | | 0.29 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: 272820.0 ave 272820 max 272820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272820 Ave neighs/atom = 34.102500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.467287208524, Press = 0.503371609166781 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36338.612 -36338.612 -36684.841 -36684.841 334.86066 334.86066 161090.18 161090.18 -241.92176 -241.92176 35000 -36352.346 -36352.346 -36695.379 -36695.379 331.7684 331.7684 161051.53 161051.53 -113.38968 -113.38968 Loop time of 8.90957 on 1 procs for 1000 steps with 8000 atoms Performance: 9.697 ns/day, 2.475 hours/ns, 112.239 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 | 8.5815 | 8.5815 | 8.5815 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037436 | 0.037436 | 0.037436 | 0.0 | 0.42 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.26395 | 0.26395 | 0.26395 | 0.0 | 2.96 Other | | 0.0266 | | | 0.30 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: 272840.0 ave 272840 max 272840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272840 Ave neighs/atom = 34.105000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.48654119906, Press = 0.341678573774662 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36352.346 -36352.346 -36695.379 -36695.379 331.7684 331.7684 161051.53 161051.53 -113.38968 -113.38968 36000 -36344.457 -36344.457 -36690.097 -36690.097 334.29043 334.29043 161041.89 161041.89 12.397348 12.397348 Loop time of 8.81103 on 1 procs for 1000 steps with 8000 atoms Performance: 9.806 ns/day, 2.448 hours/ns, 113.494 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 | 8.4856 | 8.4856 | 8.4856 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037313 | 0.037313 | 0.037313 | 0.0 | 0.42 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.26216 | 0.26216 | 0.26216 | 0.0 | 2.98 Other | | 0.02589 | | | 0.29 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: 272788.0 ave 272788 max 272788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272788 Ave neighs/atom = 34.098500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.461335935009, Press = -0.0153158535630559 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36344.457 -36344.457 -36690.097 -36690.097 334.29043 334.29043 161041.89 161041.89 12.397348 12.397348 37000 -36347.466 -36347.466 -36687.43 -36687.43 328.80046 328.80046 161032.07 161032.07 77.13257 77.13257 Loop time of 8.83781 on 1 procs for 1000 steps with 8000 atoms Performance: 9.776 ns/day, 2.455 hours/ns, 113.150 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 | 8.5121 | 8.5121 | 8.5121 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037388 | 0.037388 | 0.037388 | 0.0 | 0.42 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.26242 | 0.26242 | 0.26242 | 0.0 | 2.97 Other | | 0.02587 | | | 0.29 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: 272804.0 ave 272804 max 272804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272804 Ave neighs/atom = 34.100500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.46872184459, Press = -0.173050630527439 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36347.466 -36347.466 -36687.43 -36687.43 328.80046 328.80046 161032.07 161032.07 77.13257 77.13257 38000 -36351.969 -36351.969 -36690.438 -36690.438 327.35441 327.35441 161018.45 161018.45 112.91176 112.91176 Loop time of 8.97415 on 1 procs for 1000 steps with 8000 atoms Performance: 9.628 ns/day, 2.493 hours/ns, 111.431 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 | 8.6448 | 8.6448 | 8.6448 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037791 | 0.037791 | 0.037791 | 0.0 | 0.42 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.26537 | 0.26537 | 0.26537 | 0.0 | 2.96 Other | | 0.02613 | | | 0.29 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: 272822.0 ave 272822 max 272822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272822 Ave neighs/atom = 34.102750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.408540043565, Press = -0.214117341716464 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36351.969 -36351.969 -36690.438 -36690.438 327.35441 327.35441 161018.45 161018.45 112.91176 112.91176 39000 -36346.032 -36346.032 -36689.956 -36689.956 332.63066 332.63066 161028.41 161028.41 80.557705 80.557705 Loop time of 8.85019 on 1 procs for 1000 steps with 8000 atoms Performance: 9.762 ns/day, 2.458 hours/ns, 112.992 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 | 8.5242 | 8.5242 | 8.5242 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037529 | 0.037529 | 0.037529 | 0.0 | 0.42 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.26257 | 0.26257 | 0.26257 | 0.0 | 2.97 Other | | 0.0258 | | | 0.29 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: 272866.0 ave 272866 max 272866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272866 Ave neighs/atom = 34.108250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.403372510978, Press = -0.27925464047929 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36346.032 -36346.032 -36689.956 -36689.956 332.63066 332.63066 161028.41 161028.41 80.557705 80.557705 40000 -36345.422 -36345.422 -36690.188 -36690.188 333.44488 333.44488 161010.25 161010.25 221.83739 221.83739 Loop time of 8.86977 on 1 procs for 1000 steps with 8000 atoms Performance: 9.741 ns/day, 2.464 hours/ns, 112.743 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 | 8.5425 | 8.5425 | 8.5425 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037517 | 0.037517 | 0.037517 | 0.0 | 0.42 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.26383 | 0.26383 | 0.26383 | 0.0 | 2.97 Other | | 0.0259 | | | 0.29 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: 272868.0 ave 272868 max 272868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272868 Ave neighs/atom = 34.108500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.390285745423, Press = -0.126994830849082 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newff, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36382.755 -36382.755 -36712.278 -36712.278 318.70267 318.70267 161008.12 161008.12 -90.225231 -90.225231 41000 -36386.938 -36386.938 -36710.879 -36710.879 313.30355 313.30355 160911.55 160911.55 525.84257 525.84257 Loop time of 8.78889 on 1 procs for 1000 steps with 8000 atoms Performance: 9.831 ns/day, 2.441 hours/ns, 113.780 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 | 8.4629 | 8.4629 | 8.4629 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037249 | 0.037249 | 0.037249 | 0.0 | 0.42 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.26238 | 0.26238 | 0.26238 | 0.0 | 2.99 Other | | 0.02631 | | | 0.30 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: 272770.0 ave 272770 max 272770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272770 Ave neighs/atom = 34.096250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.500513705406, Press = -0.56751930238331 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36386.938 -36386.938 -36710.879 -36710.879 313.30355 313.30355 160911.55 160911.55 525.84257 525.84257 42000 -36394.067 -36394.067 -36720.07 -36720.07 315.29742 315.29742 160890.23 160890.23 605.43293 605.43293 Loop time of 8.66429 on 1 procs for 1000 steps with 8000 atoms Performance: 9.972 ns/day, 2.407 hours/ns, 115.416 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 | 8.3423 | 8.3423 | 8.3423 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036643 | 0.036643 | 0.036643 | 0.0 | 0.42 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.25964 | 0.25964 | 0.25964 | 0.0 | 3.00 Other | | 0.02567 | | | 0.30 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: 272744.0 ave 272744 max 272744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272744 Ave neighs/atom = 34.093000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.493550397483, Press = -0.0860537551970615 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36394.067 -36394.067 -36720.07 -36720.07 315.29742 315.29742 160890.23 160890.23 605.43293 605.43293 43000 -36389.051 -36389.051 -36712.042 -36712.042 312.38509 312.38509 160990.04 160990.04 -9.5037893 -9.5037893 Loop time of 8.48028 on 1 procs for 1000 steps with 8000 atoms Performance: 10.188 ns/day, 2.356 hours/ns, 117.921 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 | 8.1644 | 8.1644 | 8.1644 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035716 | 0.035716 | 0.035716 | 0.0 | 0.42 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.25545 | 0.25545 | 0.25545 | 0.0 | 3.01 Other | | 0.02464 | | | 0.29 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: 272686.0 ave 272686 max 272686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272686 Ave neighs/atom = 34.085750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.509169114388, Press = 0.206486531681314 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36389.051 -36389.051 -36712.042 -36712.042 312.38509 312.38509 160990.04 160990.04 -9.5037893 -9.5037893 44000 -36384.378 -36384.378 -36703.224 -36703.224 308.37587 308.37587 161157.35 161157.35 -1068.3361 -1068.3361 Loop time of 8.34024 on 1 procs for 1000 steps with 8000 atoms Performance: 10.359 ns/day, 2.317 hours/ns, 119.901 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 | 8.0279 | 8.0279 | 8.0279 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035605 | 0.035605 | 0.035605 | 0.0 | 0.43 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.25252 | 0.25252 | 0.25252 | 0.0 | 3.03 Other | | 0.02421 | | | 0.29 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: 272674.0 ave 272674 max 272674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272674 Ave neighs/atom = 34.084250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.515173632826, Press = 0.00110647914195596 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36384.378 -36384.378 -36703.224 -36703.224 308.37587 308.37587 161157.35 161157.35 -1068.3361 -1068.3361 45000 -36384.333 -36384.333 -36710.32 -36710.32 315.28261 315.28261 161135.75 161135.75 -931.45413 -931.45413 Loop time of 8.26268 on 1 procs for 1000 steps with 8000 atoms Performance: 10.457 ns/day, 2.295 hours/ns, 121.026 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 | 7.9521 | 7.9521 | 7.9521 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035111 | 0.035111 | 0.035111 | 0.0 | 0.42 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.25151 | 0.25151 | 0.25151 | 0.0 | 3.04 Other | | 0.02389 | | | 0.29 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: 272772.0 ave 272772 max 272772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272772 Ave neighs/atom = 34.096500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.499127149049, Press = -0.689312060913588 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36384.333 -36384.333 -36710.32 -36710.32 315.28261 315.28261 161135.75 161135.75 -931.45413 -931.45413 46000 -36389.487 -36389.487 -36716.573 -36716.573 316.34506 316.34506 160988.68 160988.68 -1.5437567 -1.5437567 Loop time of 8.30925 on 1 procs for 1000 steps with 8000 atoms Performance: 10.398 ns/day, 2.308 hours/ns, 120.348 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 | 7.9977 | 7.9977 | 7.9977 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035436 | 0.035436 | 0.035436 | 0.0 | 0.43 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.25196 | 0.25196 | 0.25196 | 0.0 | 3.03 Other | | 0.02416 | | | 0.29 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: 272602.0 ave 272602 max 272602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272602 Ave neighs/atom = 34.075250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.528884289336, Press = -0.572160463563976 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36389.487 -36389.487 -36716.573 -36716.573 316.34506 316.34506 160988.68 160988.68 -1.5437567 -1.5437567 47000 -36388.355 -36388.355 -36710.381 -36710.381 311.45144 311.45144 160943.04 160943.04 321.44369 321.44369 Loop time of 8.29535 on 1 procs for 1000 steps with 8000 atoms Performance: 10.415 ns/day, 2.304 hours/ns, 120.549 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 | 7.9842 | 7.9842 | 7.9842 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035302 | 0.035302 | 0.035302 | 0.0 | 0.43 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.25172 | 0.25172 | 0.25172 | 0.0 | 3.03 Other | | 0.02411 | | | 0.29 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: 272638.0 ave 272638 max 272638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272638 Ave neighs/atom = 34.079750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.529861752669, Press = -0.363199958412991 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36388.355 -36388.355 -36710.381 -36710.381 311.45144 311.45144 160943.04 160943.04 321.44369 321.44369 48000 -36390.005 -36390.005 -36717.379 -36717.379 316.624 316.624 160934.39 160934.39 347.78752 347.78752 Loop time of 8.33748 on 1 procs for 1000 steps with 8000 atoms Performance: 10.363 ns/day, 2.316 hours/ns, 119.940 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0253 | 8.0253 | 8.0253 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035472 | 0.035472 | 0.035472 | 0.0 | 0.43 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.25246 | 0.25246 | 0.25246 | 0.0 | 3.03 Other | | 0.02421 | | | 0.29 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: 272774.0 ave 272774 max 272774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272774 Ave neighs/atom = 34.096750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.52033472156, Press = -0.129172170687511 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36390.005 -36390.005 -36717.379 -36717.379 316.624 316.624 160934.39 160934.39 347.78752 347.78752 49000 -36387.662 -36387.662 -36710.838 -36710.838 312.5642 312.5642 161005.26 161005.26 -102.80952 -102.80952 Loop time of 8.60645 on 1 procs for 1000 steps with 8000 atoms Performance: 10.039 ns/day, 2.391 hours/ns, 116.192 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 | 8.2873 | 8.2873 | 8.2873 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03606 | 0.03606 | 0.03606 | 0.0 | 0.42 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.25825 | 0.25825 | 0.25825 | 0.0 | 3.00 Other | | 0.02479 | | | 0.29 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: 272680.0 ave 272680 max 272680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272680 Ave neighs/atom = 34.085000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.47434751801, Press = 0.271590496259442 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36387.662 -36387.662 -36710.838 -36710.838 312.5642 312.5642 161005.26 161005.26 -102.80952 -102.80952 50000 -36389.218 -36389.218 -36712.779 -36712.779 312.93625 312.93625 161167.92 161167.92 -1188.7734 -1188.7734 Loop time of 8.51432 on 1 procs for 1000 steps with 8000 atoms Performance: 10.148 ns/day, 2.365 hours/ns, 117.449 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 | 8.1961 | 8.1961 | 8.1961 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036134 | 0.036134 | 0.036134 | 0.0 | 0.42 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.25723 | 0.25723 | 0.25723 | 0.0 | 3.02 Other | | 0.02477 | | | 0.29 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: 272734.0 ave 272734 max 272734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272734 Ave neighs/atom = 34.091750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.459796613569, Press = -0.0271956636847896 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36389.218 -36389.218 -36712.779 -36712.779 312.93625 312.93625 161167.92 161167.92 -1188.7734 -1188.7734 51000 -36385.143 -36385.143 -36709.782 -36709.782 313.97859 313.97859 161097.9 161097.9 -704.02827 -704.02827 Loop time of 8.44455 on 1 procs for 1000 steps with 8000 atoms Performance: 10.231 ns/day, 2.346 hours/ns, 118.420 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 | 8.1287 | 8.1287 | 8.1287 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035798 | 0.035798 | 0.035798 | 0.0 | 0.42 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.25543 | 0.25543 | 0.25543 | 0.0 | 3.02 Other | | 0.02455 | | | 0.29 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: 272652.0 ave 272652 max 272652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272652 Ave neighs/atom = 34.081500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.452157547535, Press = -0.601921936499768 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36385.143 -36385.143 -36709.782 -36709.782 313.97859 313.97859 161097.9 161097.9 -704.02827 -704.02827 52000 -36393.742 -36393.742 -36715.194 -36715.194 310.89639 310.89639 160965.72 160965.72 115.024 115.024 Loop time of 8.4174 on 1 procs for 1000 steps with 8000 atoms Performance: 10.264 ns/day, 2.338 hours/ns, 118.802 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 | 8.1032 | 8.1032 | 8.1032 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035663 | 0.035663 | 0.035663 | 0.0 | 0.42 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.2541 | 0.2541 | 0.2541 | 0.0 | 3.02 Other | | 0.02437 | | | 0.29 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: 272682.0 ave 272682 max 272682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272682 Ave neighs/atom = 34.085250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.419468284926, Press = -0.574537945230696 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36393.742 -36393.742 -36715.194 -36715.194 310.89639 310.89639 160965.72 160965.72 115.024 115.024 53000 -36388.44 -36388.44 -36709.27 -36709.27 310.29426 310.29426 160922.3 160922.3 456.8869 456.8869 Loop time of 8.30862 on 1 procs for 1000 steps with 8000 atoms Performance: 10.399 ns/day, 2.308 hours/ns, 120.357 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9966 | 7.9966 | 7.9966 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035522 | 0.035522 | 0.035522 | 0.0 | 0.43 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.25231 | 0.25231 | 0.25231 | 0.0 | 3.04 Other | | 0.02411 | | | 0.29 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: 272742.0 ave 272742 max 272742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272742 Ave neighs/atom = 34.092750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.396928207016, Press = -0.292725080524682 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -36388.44 -36388.44 -36709.27 -36709.27 310.29426 310.29426 160922.3 160922.3 456.8869 456.8869 54000 -36388.805 -36388.805 -36714.491 -36714.491 314.99156 314.99156 160948.92 160948.92 267.77219 267.77219 Loop time of 8.35193 on 1 procs for 1000 steps with 8000 atoms Performance: 10.345 ns/day, 2.320 hours/ns, 119.733 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 | 8.0388 | 8.0388 | 8.0388 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035821 | 0.035821 | 0.035821 | 0.0 | 0.43 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.25298 | 0.25298 | 0.25298 | 0.0 | 3.03 Other | | 0.02429 | | | 0.29 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: 272780.0 ave 272780 max 272780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272780 Ave neighs/atom = 34.097500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.39464628883, Press = -0.0857587667128306 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -36388.805 -36388.805 -36714.491 -36714.491 314.99156 314.99156 160948.92 160948.92 267.77219 267.77219 55000 -36387.587 -36387.587 -36712.016 -36712.016 313.77548 313.77548 161006.43 161006.43 -101.09703 -101.09703 Loop time of 8.48562 on 1 procs for 1000 steps with 8000 atoms Performance: 10.182 ns/day, 2.357 hours/ns, 117.846 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 | 8.1694 | 8.1694 | 8.1694 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035848 | 0.035848 | 0.035848 | 0.0 | 0.42 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.25571 | 0.25571 | 0.25571 | 0.0 | 3.01 Other | | 0.02461 | | | 0.29 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: 272714.0 ave 272714 max 272714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272714 Ave neighs/atom = 34.089250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.396085056603, Press = -0.0670489851002598 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -36387.587 -36387.587 -36712.016 -36712.016 313.77548 313.77548 161006.43 161006.43 -101.09703 -101.09703 56000 -36388.807 -36388.807 -36716.004 -36716.004 316.45314 316.45314 161069.83 161069.83 -552.38033 -552.38033 Loop time of 8.48996 on 1 procs for 1000 steps with 8000 atoms Performance: 10.177 ns/day, 2.358 hours/ns, 117.786 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 | 8.1735 | 8.1735 | 8.1735 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035808 | 0.035808 | 0.035808 | 0.0 | 0.42 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.25598 | 0.25598 | 0.25598 | 0.0 | 3.02 Other | | 0.02462 | | | 0.29 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: 272664.0 ave 272664 max 272664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272664 Ave neighs/atom = 34.083000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.382562258161, Press = -0.19552981112941 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -36388.807 -36388.807 -36716.004 -36716.004 316.45314 316.45314 161069.83 161069.83 -552.38033 -552.38033 57000 -36391.829 -36391.829 -36712.771 -36712.771 310.4031 310.4031 161093.63 161093.63 -715.54065 -715.54065 Loop time of 8.38908 on 1 procs for 1000 steps with 8000 atoms Performance: 10.299 ns/day, 2.330 hours/ns, 119.203 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 | 8.075 | 8.075 | 8.075 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035687 | 0.035687 | 0.035687 | 0.0 | 0.43 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.25389 | 0.25389 | 0.25389 | 0.0 | 3.03 Other | | 0.02446 | | | 0.29 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: 272626.0 ave 272626 max 272626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272626 Ave neighs/atom = 34.078250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.376934448895, Press = -0.659586550621448 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -36391.829 -36391.829 -36712.771 -36712.771 310.4031 310.4031 161093.63 161093.63 -715.54065 -715.54065 58000 -36386.915 -36386.915 -36712.572 -36712.572 314.96368 314.96368 160940.62 160940.62 331.44602 331.44602 Loop time of 8.46624 on 1 procs for 1000 steps with 8000 atoms Performance: 10.205 ns/day, 2.352 hours/ns, 118.116 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 | 8.1493 | 8.1493 | 8.1493 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036007 | 0.036007 | 0.036007 | 0.0 | 0.43 Output | 4.81e-05 | 4.81e-05 | 4.81e-05 | 0.0 | 0.00 Modify | 0.25617 | 0.25617 | 0.25617 | 0.0 | 3.03 Other | | 0.02467 | | | 0.29 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: 272632.0 ave 272632 max 272632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272632 Ave neighs/atom = 34.079000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.341757420285, Press = -0.733850593874949 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -36386.915 -36386.915 -36712.572 -36712.572 314.96368 314.96368 160940.62 160940.62 331.44602 331.44602 59000 -36394.83 -36394.83 -36720.112 -36720.112 314.60104 314.60104 160892.47 160892.47 580.58146 580.58146 Loop time of 8.38648 on 1 procs for 1000 steps with 8000 atoms Performance: 10.302 ns/day, 2.330 hours/ns, 119.240 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 | 8.0727 | 8.0727 | 8.0727 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035702 | 0.035702 | 0.035702 | 0.0 | 0.43 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.25384 | 0.25384 | 0.25384 | 0.0 | 3.03 Other | | 0.02421 | | | 0.29 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: 272676.0 ave 272676 max 272676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272676 Ave neighs/atom = 34.084500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.325587190232, Press = -0.264642237454666 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 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 59000 -36394.83 -36394.83 -36720.112 -36720.112 314.60104 314.60104 160892.47 160892.47 580.58146 580.58146 60000 -36389.156 -36389.156 -36712.56 -36712.56 312.78426 312.78426 160957.77 160957.77 204.63147 204.63147 Loop time of 8.50797 on 1 procs for 1000 steps with 8000 atoms Performance: 10.155 ns/day, 2.363 hours/ns, 117.537 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 | 8.1902 | 8.1902 | 8.1902 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036075 | 0.036075 | 0.036075 | 0.0 | 0.42 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.25687 | 0.25687 | 0.25687 | 0.0 | 3.02 Other | | 0.02476 | | | 0.29 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: 272658.0 ave 272658 max 272658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272658 Ave neighs/atom = 34.082250 Neighbor list builds = 0 Dangerous builds = 0 160989.952015136 LAMMPS calculation completed 2136405 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 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 60000 -36517.443 -36517.443 -36779.139 -36779.139 253.10272 253.10272 160801.12 160801.12 193.79547 193.79547 61000 -36514.418 -36514.418 -36776.697 -36776.697 253.66657 253.66657 160860.39 160860.39 -183.30042 -183.30042 Loop time of 7.78302 on 1 procs for 1000 steps with 8000 atoms Performance: 11.101 ns/day, 2.162 hours/ns, 128.485 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 | 7.4681 | 7.4681 | 7.4681 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03538 | 0.03538 | 0.03538 | 0.0 | 0.45 Output | 5.79e-05 | 5.79e-05 | 5.79e-05 | 0.0 | 0.00 Modify | 0.25482 | 0.25482 | 0.25482 | 0.0 | 3.27 Other | | 0.02465 | | | 0.32 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: 272350.0 ave 272350 max 272350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272350 Ave neighs/atom = 34.043750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.387870693962, Press = 0.0255749534186418 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 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 61000 -36514.418 -36514.418 -36776.697 -36776.697 253.66657 253.66657 160860.39 160860.39 -183.30042 -183.30042 62000 -36509.689 -36509.689 -36771.829 -36771.829 253.53147 253.53147 160910.47 160910.47 -464.49854 -464.49854 Loop time of 7.7132 on 1 procs for 1000 steps with 8000 atoms Performance: 11.202 ns/day, 2.143 hours/ns, 129.648 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 | 7.3989 | 7.3989 | 7.3989 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035596 | 0.035596 | 0.035596 | 0.0 | 0.46 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.25419 | 0.25419 | 0.25419 | 0.0 | 3.30 Other | | 0.02451 | | | 0.32 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: 272358.0 ave 272358 max 272358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272358 Ave neighs/atom = 34.044750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.368287140725, Press = 0.101254081396433 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 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 62000 -36509.689 -36509.689 -36771.829 -36771.829 253.53147 253.53147 160910.47 160910.47 -464.49854 -464.49854 63000 -36516.832 -36516.832 -36777.492 -36777.492 252.1005 252.1005 160917.66 160917.66 -586.56733 -586.56733 Loop time of 7.81944 on 1 procs for 1000 steps with 8000 atoms Performance: 11.049 ns/day, 2.172 hours/ns, 127.886 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 | 7.5034 | 7.5034 | 7.5034 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035551 | 0.035551 | 0.035551 | 0.0 | 0.45 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.25574 | 0.25574 | 0.25574 | 0.0 | 3.27 Other | | 0.0247 | | | 0.32 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: 272318.0 ave 272318 max 272318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272318 Ave neighs/atom = 34.039750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.374477502129, Press = 0.30139237346435 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 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 63000 -36516.832 -36516.832 -36777.492 -36777.492 252.1005 252.1005 160917.66 160917.66 -586.56733 -586.56733 64000 -36511.629 -36511.629 -36774.846 -36774.846 254.57343 254.57343 160862.66 160862.66 -168.75617 -168.75617 Loop time of 7.69232 on 1 procs for 1000 steps with 8000 atoms Performance: 11.232 ns/day, 2.137 hours/ns, 130.000 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 | 7.3798 | 7.3798 | 7.3798 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035374 | 0.035374 | 0.035374 | 0.0 | 0.46 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.25277 | 0.25277 | 0.25277 | 0.0 | 3.29 Other | | 0.02435 | | | 0.32 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: 272308.0 ave 272308 max 272308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272308 Ave neighs/atom = 34.038500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.384224762745, Press = 0.588510473602526 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 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 64000 -36511.629 -36511.629 -36774.846 -36774.846 254.57343 254.57343 160862.66 160862.66 -168.75617 -168.75617 65000 -36514.148 -36514.148 -36776.578 -36776.578 253.81281 253.81281 160732.42 160732.42 688.19619 688.19619 Loop time of 7.6704 on 1 procs for 1000 steps with 8000 atoms Performance: 11.264 ns/day, 2.131 hours/ns, 130.371 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 | 7.3576 | 7.3576 | 7.3576 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035433 | 0.035433 | 0.035433 | 0.0 | 0.46 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.25312 | 0.25312 | 0.25312 | 0.0 | 3.30 Other | | 0.02424 | | | 0.32 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: 272340.0 ave 272340 max 272340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272340 Ave neighs/atom = 34.042500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.368947250616, Press = 0.511790179839456 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 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 65000 -36514.148 -36514.148 -36776.578 -36776.578 253.81281 253.81281 160732.42 160732.42 688.19619 688.19619 66000 -36520.037 -36520.037 -36777.652 -36777.652 249.15619 249.15619 160769.81 160769.81 384.63595 384.63595 Loop time of 7.64025 on 1 procs for 1000 steps with 8000 atoms Performance: 11.309 ns/day, 2.122 hours/ns, 130.886 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 | 7.3293 | 7.3293 | 7.3293 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035328 | 0.035328 | 0.035328 | 0.0 | 0.46 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.25238 | 0.25238 | 0.25238 | 0.0 | 3.30 Other | | 0.02321 | | | 0.30 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: 272332.0 ave 272332 max 272332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272332 Ave neighs/atom = 34.041500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.362729978765, Press = 0.200051671255064 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 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 66000 -36520.037 -36520.037 -36777.652 -36777.652 249.15619 249.15619 160769.81 160769.81 384.63595 384.63595 67000 -36511.472 -36511.472 -36776.771 -36776.771 256.5876 256.5876 160810.2 160810.2 178.81002 178.81002 Loop time of 7.37902 on 1 procs for 1000 steps with 8000 atoms Performance: 11.709 ns/day, 2.050 hours/ns, 135.519 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 | 7.0756 | 7.0756 | 7.0756 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034379 | 0.034379 | 0.034379 | 0.0 | 0.47 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.2472 | 0.2472 | 0.2472 | 0.0 | 3.35 Other | | 0.02177 | | | 0.29 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: 272330.0 ave 272330 max 272330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272330 Ave neighs/atom = 34.041250 Neighbor list builds = 0 Dangerous builds = 0 160835.217258819 LAMMPS calculation completed