LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.8890872 3.8890872 3.8890872 Created orthogonal box = (0 0 0) to (38.890872 38.890872 38.890872) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (38.890872 38.890872 38.890872) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 58822.4426779163 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_046547823135_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15467.791 -15467.791 -15640 -15640 333.15 333.15 58822.443 58822.443 3127.0662 3127.0662 1000 -15299.786 -15299.786 -15472.367 -15472.367 333.86891 333.86891 59667.766 59667.766 -1371.4478 -1371.4478 Loop time of 70.9847 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.718 hours/ns, 14.088 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.824 | 70.824 | 70.824 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02965 | 0.02965 | 0.02965 | 0.0 | 0.04 Output | 0.00016295 | 0.00016295 | 0.00016295 | 0.0 | 0.00 Modify | 0.11868 | 0.11868 | 0.11868 | 0.0 | 0.17 Other | | 0.01181 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15299.786 -15299.786 -15472.367 -15472.367 333.86891 333.86891 59667.766 59667.766 -1371.4478 -1371.4478 2000 -15301.197 -15301.197 -15467.846 -15467.846 322.3942 322.3942 59551.777 59551.777 2799.8239 2799.8239 Loop time of 74.7459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.156 ns/day, 20.763 hours/ns, 13.379 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.585 | 74.585 | 74.585 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029564 | 0.029564 | 0.029564 | 0.0 | 0.04 Output | 7.9148e-05 | 7.9148e-05 | 7.9148e-05 | 0.0 | 0.00 Modify | 0.11944 | 0.11944 | 0.11944 | 0.0 | 0.16 Other | | 0.01194 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559256 ave 559256 max 559256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559256 Ave neighs/atom = 139.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15301.197 -15301.197 -15467.846 -15467.846 322.3942 322.3942 59551.777 59551.777 2799.8239 2799.8239 3000 -15309.833 -15309.833 -15474.921 -15474.921 319.37451 319.37451 59633.411 59633.411 -631.9031 -631.9031 Loop time of 75.1978 on 1 procs for 1000 steps with 4000 atoms Performance: 1.149 ns/day, 20.888 hours/ns, 13.298 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 | 75.037 | 75.037 | 75.037 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029345 | 0.029345 | 0.029345 | 0.0 | 0.04 Output | 7.7295e-05 | 7.7295e-05 | 7.7295e-05 | 0.0 | 0.00 Modify | 0.11947 | 0.11947 | 0.11947 | 0.0 | 0.16 Other | | 0.01184 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559612 ave 559612 max 559612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559612 Ave neighs/atom = 139.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15309.833 -15309.833 -15474.921 -15474.921 319.37451 319.37451 59633.411 59633.411 -631.9031 -631.9031 4000 -15299.036 -15299.036 -15475.074 -15475.074 340.55772 340.55772 59618.988 59618.988 108.30342 108.30342 Loop time of 75.2518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.148 ns/day, 20.903 hours/ns, 13.289 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 | 75.09 | 75.09 | 75.09 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029569 | 0.029569 | 0.029569 | 0.0 | 0.04 Output | 7.7556e-05 | 7.7556e-05 | 7.7556e-05 | 0.0 | 0.00 Modify | 0.11987 | 0.11987 | 0.11987 | 0.0 | 0.16 Other | | 0.01181 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559422 ave 559422 max 559422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559422 Ave neighs/atom = 139.8555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15299.036 -15299.036 -15475.074 -15475.074 340.55772 340.55772 59618.988 59618.988 108.30342 108.30342 5000 -15305.129 -15305.129 -15475.185 -15475.185 328.98522 328.98522 59569.06 59569.06 1400.8807 1400.8807 Loop time of 75.4283 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.952 hours/ns, 13.258 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 | 75.266 | 75.266 | 75.266 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029766 | 0.029766 | 0.029766 | 0.0 | 0.04 Output | 5.4002e-05 | 5.4002e-05 | 5.4002e-05 | 0.0 | 0.00 Modify | 0.12041 | 0.12041 | 0.12041 | 0.0 | 0.16 Other | | 0.01186 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559512 ave 559512 max 559512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559512 Ave neighs/atom = 139.878 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.937764635199, Press = -578.714562758931 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15305.129 -15305.129 -15475.185 -15475.185 328.98522 328.98522 59569.06 59569.06 1400.8807 1400.8807 6000 -15303.445 -15303.445 -15474.807 -15474.807 331.5113 331.5113 59660.977 59660.977 -1527.8993 -1527.8993 Loop time of 75.4568 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.960 hours/ns, 13.253 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.291 | 75.291 | 75.291 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029471 | 0.029471 | 0.029471 | 0.0 | 0.04 Output | 5.299e-05 | 5.299e-05 | 5.299e-05 | 0.0 | 0.00 Modify | 0.12426 | 0.12426 | 0.12426 | 0.0 | 0.16 Other | | 0.01189 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559462 ave 559462 max 559462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559462 Ave neighs/atom = 139.8655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.599192438129, Press = -57.525010653203 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15303.445 -15303.445 -15474.807 -15474.807 331.5113 331.5113 59660.977 59660.977 -1527.8993 -1527.8993 7000 -15302.365 -15302.365 -15477.067 -15477.067 337.97102 337.97102 59608.922 59608.922 5.3615215 5.3615215 Loop time of 75.527 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.980 hours/ns, 13.240 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 | 75.361 | 75.361 | 75.361 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029455 | 0.029455 | 0.029455 | 0.0 | 0.04 Output | 5.8149e-05 | 5.8149e-05 | 5.8149e-05 | 0.0 | 0.00 Modify | 0.12415 | 0.12415 | 0.12415 | 0.0 | 0.16 Other | | 0.01188 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559404 ave 559404 max 559404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559404 Ave neighs/atom = 139.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.123920265057, Press = -16.7585037192164 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15302.365 -15302.365 -15477.067 -15477.067 337.97102 337.97102 59608.922 59608.922 5.3615215 5.3615215 8000 -15305.111 -15305.111 -15479.362 -15479.362 337.10096 337.10096 59604.813 59604.813 -99.164219 -99.164219 Loop time of 75.3353 on 1 procs for 1000 steps with 4000 atoms Performance: 1.147 ns/day, 20.926 hours/ns, 13.274 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 | 75.17 | 75.17 | 75.17 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029517 | 0.029517 | 0.029517 | 0.0 | 0.04 Output | 5.827e-05 | 5.827e-05 | 5.827e-05 | 0.0 | 0.00 Modify | 0.12385 | 0.12385 | 0.12385 | 0.0 | 0.16 Other | | 0.01189 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559424 ave 559424 max 559424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559424 Ave neighs/atom = 139.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.43118671213, Press = -28.505369037738 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15305.111 -15305.111 -15479.362 -15479.362 337.10096 337.10096 59604.813 59604.813 -99.164219 -99.164219 9000 -15299.637 -15299.637 -15473.464 -15473.464 336.28136 336.28136 59636.039 59636.039 -245.28116 -245.28116 Loop time of 75.4132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.948 hours/ns, 13.260 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 | 75.248 | 75.248 | 75.248 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029649 | 0.029649 | 0.029649 | 0.0 | 0.04 Output | 5.849e-05 | 5.849e-05 | 5.849e-05 | 0.0 | 0.00 Modify | 0.1239 | 0.1239 | 0.1239 | 0.0 | 0.16 Other | | 0.01183 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559470 ave 559470 max 559470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559470 Ave neighs/atom = 139.8675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.77329358828, Press = -9.17070109090409 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15299.637 -15299.637 -15473.464 -15473.464 336.28136 336.28136 59636.039 59636.039 -245.28116 -245.28116 10000 -15304.142 -15304.142 -15476.113 -15476.113 332.69096 332.69096 59561.789 59561.789 1706.512 1706.512 Loop time of 75.4801 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.967 hours/ns, 13.249 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 | 75.314 | 75.314 | 75.314 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029741 | 0.029741 | 0.029741 | 0.0 | 0.04 Output | 5.5244e-05 | 5.5244e-05 | 5.5244e-05 | 0.0 | 0.00 Modify | 0.12415 | 0.12415 | 0.12415 | 0.0 | 0.16 Other | | 0.01193 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559430 ave 559430 max 559430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559430 Ave neighs/atom = 139.8575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.894117953926, Press = -4.25121840571787 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15304.142 -15304.142 -15476.113 -15476.113 332.69096 332.69096 59561.789 59561.789 1706.512 1706.512 11000 -15308.036 -15308.036 -15477.214 -15477.214 327.28635 327.28635 59584.094 59584.094 650.27684 650.27684 Loop time of 75.3522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.147 ns/day, 20.931 hours/ns, 13.271 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 | 75.186 | 75.186 | 75.186 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029729 | 0.029729 | 0.029729 | 0.0 | 0.04 Output | 5.6716e-05 | 5.6716e-05 | 5.6716e-05 | 0.0 | 0.00 Modify | 0.12464 | 0.12464 | 0.12464 | 0.0 | 0.17 Other | | 0.01194 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559500 ave 559500 max 559500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559500 Ave neighs/atom = 139.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.970895511501, Press = -12.7946590254316 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15308.036 -15308.036 -15477.214 -15477.214 327.28635 327.28635 59584.094 59584.094 650.27684 650.27684 12000 -15309.334 -15309.334 -15475.831 -15475.831 322.10033 322.10033 59648.482 59648.482 -1226.9606 -1226.9606 Loop time of 75.4825 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.967 hours/ns, 13.248 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 | 75.317 | 75.317 | 75.317 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029543 | 0.029543 | 0.029543 | 0.0 | 0.04 Output | 5.7267e-05 | 5.7267e-05 | 5.7267e-05 | 0.0 | 0.00 Modify | 0.12446 | 0.12446 | 0.12446 | 0.0 | 0.16 Other | | 0.01193 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559430 ave 559430 max 559430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559430 Ave neighs/atom = 139.8575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.785641447908, Press = -13.2031357208207 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15309.334 -15309.334 -15475.831 -15475.831 322.10033 322.10033 59648.482 59648.482 -1226.9606 -1226.9606 13000 -15303.634 -15303.634 -15475.349 -15475.349 332.19431 332.19431 59652.012 59652.012 -1015.5303 -1015.5303 Loop time of 75.4072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.946 hours/ns, 13.261 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 | 75.241 | 75.241 | 75.241 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029498 | 0.029498 | 0.029498 | 0.0 | 0.04 Output | 5.6366e-05 | 5.6366e-05 | 5.6366e-05 | 0.0 | 0.00 Modify | 0.12423 | 0.12423 | 0.12423 | 0.0 | 0.16 Other | | 0.01192 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559324 ave 559324 max 559324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559324 Ave neighs/atom = 139.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.562916697869, Press = -3.67374192088788 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15303.634 -15303.634 -15475.349 -15475.349 332.19431 332.19431 59652.012 59652.012 -1015.5303 -1015.5303 14000 -15298.54 -15298.54 -15473.132 -15473.132 337.76039 337.76039 59565.911 59565.911 2028.9864 2028.9864 Loop time of 75.4601 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.961 hours/ns, 13.252 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 | 75.294 | 75.294 | 75.294 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029672 | 0.029672 | 0.029672 | 0.0 | 0.04 Output | 0.00010961 | 0.00010961 | 0.00010961 | 0.0 | 0.00 Modify | 0.12437 | 0.12437 | 0.12437 | 0.0 | 0.16 Other | | 0.01189 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559344 ave 559344 max 559344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559344 Ave neighs/atom = 139.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.447386486295, Press = -3.6477646751658 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15298.54 -15298.54 -15473.132 -15473.132 337.76039 337.76039 59565.911 59565.911 2028.9864 2028.9864 15000 -15305.016 -15305.016 -15473.337 -15473.337 325.62842 325.62842 59627.026 59627.026 -210.51659 -210.51659 Loop time of 75.5013 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.973 hours/ns, 13.245 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 | 75.336 | 75.336 | 75.336 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029428 | 0.029428 | 0.029428 | 0.0 | 0.04 Output | 5.4372e-05 | 5.4372e-05 | 5.4372e-05 | 0.0 | 0.00 Modify | 0.12389 | 0.12389 | 0.12389 | 0.0 | 0.16 Other | | 0.01188 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559530 ave 559530 max 559530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559530 Ave neighs/atom = 139.8825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.585803183199, Press = -6.71388811146829 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15305.016 -15305.016 -15473.337 -15473.337 325.62842 325.62842 59627.026 59627.026 -210.51659 -210.51659 16000 -15301.731 -15301.731 -15474.806 -15474.806 334.82674 334.82674 59657.233 59657.233 -1232.2945 -1232.2945 Loop time of 75.4251 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.951 hours/ns, 13.258 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 | 75.259 | 75.259 | 75.259 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029527 | 0.029527 | 0.029527 | 0.0 | 0.04 Output | 5.6136e-05 | 5.6136e-05 | 5.6136e-05 | 0.0 | 0.00 Modify | 0.12415 | 0.12415 | 0.12415 | 0.0 | 0.16 Other | | 0.01187 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559442 ave 559442 max 559442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559442 Ave neighs/atom = 139.8605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.692677678252, Press = -0.103913205166806 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15301.731 -15301.731 -15474.806 -15474.806 334.82674 334.82674 59657.233 59657.233 -1232.2945 -1232.2945 17000 -15305.262 -15305.262 -15477.522 -15477.522 333.24734 333.24734 59562.76 59562.76 1517.1689 1517.1689 Loop time of 75.5931 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 20.998 hours/ns, 13.229 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 | 75.427 | 75.427 | 75.427 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029599 | 0.029599 | 0.029599 | 0.0 | 0.04 Output | 6.7377e-05 | 6.7377e-05 | 6.7377e-05 | 0.0 | 0.00 Modify | 0.12406 | 0.12406 | 0.12406 | 0.0 | 0.16 Other | | 0.0119 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559396 ave 559396 max 559396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559396 Ave neighs/atom = 139.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.636908476261, Press = -0.0956603173408275 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15305.262 -15305.262 -15477.522 -15477.522 333.24734 333.24734 59562.76 59562.76 1517.1689 1517.1689 18000 -15304.239 -15304.239 -15476.201 -15476.201 332.67275 332.67275 59593.172 59593.172 623.45671 623.45671 Loop time of 75.5864 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 20.996 hours/ns, 13.230 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 | 75.421 | 75.421 | 75.421 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029603 | 0.029603 | 0.029603 | 0.0 | 0.04 Output | 5.827e-05 | 5.827e-05 | 5.827e-05 | 0.0 | 0.00 Modify | 0.12387 | 0.12387 | 0.12387 | 0.0 | 0.16 Other | | 0.01185 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559558 ave 559558 max 559558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559558 Ave neighs/atom = 139.8895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.664279799417, Press = -4.00931169108741 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15304.239 -15304.239 -15476.201 -15476.201 332.67275 332.67275 59593.172 59593.172 623.45671 623.45671 19000 -15301.458 -15301.458 -15475.594 -15475.594 336.87681 336.87681 59673.904 59673.904 -1877.8282 -1877.8282 Loop time of 75.461 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.961 hours/ns, 13.252 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 | 75.295 | 75.295 | 75.295 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029702 | 0.029702 | 0.029702 | 0.0 | 0.04 Output | 5.7298e-05 | 5.7298e-05 | 5.7298e-05 | 0.0 | 0.00 Modify | 0.12407 | 0.12407 | 0.12407 | 0.0 | 0.16 Other | | 0.01197 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559494 ave 559494 max 559494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559494 Ave neighs/atom = 139.8735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.640127265134, Press = -5.29115509503154 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15301.458 -15301.458 -15475.594 -15475.594 336.87681 336.87681 59673.904 59673.904 -1877.8282 -1877.8282 20000 -15308.087 -15308.087 -15476.962 -15476.962 326.69906 326.69906 59619.296 59619.296 -348.04198 -348.04198 Loop time of 75.4558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.960 hours/ns, 13.253 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 | 75.29 | 75.29 | 75.29 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029462 | 0.029462 | 0.029462 | 0.0 | 0.04 Output | 6.0323e-05 | 6.0323e-05 | 6.0323e-05 | 0.0 | 0.00 Modify | 0.1239 | 0.1239 | 0.1239 | 0.0 | 0.16 Other | | 0.0119 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559314 ave 559314 max 559314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559314 Ave neighs/atom = 139.8285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.499462510219, Press = -2.16853112440263 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15308.087 -15308.087 -15476.962 -15476.962 326.69906 326.69906 59619.296 59619.296 -348.04198 -348.04198 21000 -15300.135 -15300.135 -15472.327 -15472.327 333.11596 333.11596 59603.178 59603.178 788.47938 788.47938 Loop time of 75.4008 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.945 hours/ns, 13.262 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 | 75.236 | 75.236 | 75.236 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029641 | 0.029641 | 0.029641 | 0.0 | 0.04 Output | 5.7428e-05 | 5.7428e-05 | 5.7428e-05 | 0.0 | 0.00 Modify | 0.12366 | 0.12366 | 0.12366 | 0.0 | 0.16 Other | | 0.01189 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559444 ave 559444 max 559444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559444 Ave neighs/atom = 139.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418937986119, Press = -0.720797042872783 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15300.135 -15300.135 -15472.327 -15472.327 333.11596 333.11596 59603.178 59603.178 788.47938 788.47938 22000 -15303.203 -15303.203 -15475.149 -15475.149 332.6408 332.6408 59595.171 59595.171 711.11616 711.11616 Loop time of 75.5237 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.979 hours/ns, 13.241 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 | 75.358 | 75.358 | 75.358 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029614 | 0.029614 | 0.029614 | 0.0 | 0.04 Output | 5.7939e-05 | 5.7939e-05 | 5.7939e-05 | 0.0 | 0.00 Modify | 0.12377 | 0.12377 | 0.12377 | 0.0 | 0.16 Other | | 0.01195 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559462 ave 559462 max 559462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559462 Ave neighs/atom = 139.8655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.428206263544, Press = -3.50274140051861 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15303.203 -15303.203 -15475.149 -15475.149 332.6408 332.6408 59595.171 59595.171 711.11616 711.11616 23000 -15308.43 -15308.43 -15477.5 -15477.5 327.07629 327.07629 59634.194 59634.194 -876.70385 -876.70385 Loop time of 75.2263 on 1 procs for 1000 steps with 4000 atoms Performance: 1.149 ns/day, 20.896 hours/ns, 13.293 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 | 75.061 | 75.061 | 75.061 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029603 | 0.029603 | 0.029603 | 0.0 | 0.04 Output | 5.5334e-05 | 5.5334e-05 | 5.5334e-05 | 0.0 | 0.00 Modify | 0.12368 | 0.12368 | 0.12368 | 0.0 | 0.16 Other | | 0.01186 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559450 ave 559450 max 559450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559450 Ave neighs/atom = 139.8625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.276107656669, Press = -2.72804624668535 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15308.43 -15308.43 -15477.5 -15477.5 327.07629 327.07629 59634.194 59634.194 -876.70385 -876.70385 24000 -15304.289 -15304.289 -15476.231 -15476.231 332.63361 332.63361 59633.041 59633.041 -753.81765 -753.81765 Loop time of 75.5945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 20.998 hours/ns, 13.228 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 | 75.429 | 75.429 | 75.429 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029589 | 0.029589 | 0.029589 | 0.0 | 0.04 Output | 6.0824e-05 | 6.0824e-05 | 6.0824e-05 | 0.0 | 0.00 Modify | 0.12425 | 0.12425 | 0.12425 | 0.0 | 0.16 Other | | 0.01187 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559388 ave 559388 max 559388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559388 Ave neighs/atom = 139.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.267379999604, Press = -1.34849989009636 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15304.289 -15304.289 -15476.231 -15476.231 332.63361 332.63361 59633.041 59633.041 -753.81765 -753.81765 25000 -15304.285 -15304.285 -15477.421 -15477.421 334.94361 334.94361 59622.05 59622.05 -399.0634 -399.0634 Loop time of 75.5961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 20.999 hours/ns, 13.228 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 | 75.431 | 75.431 | 75.431 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029598 | 0.029598 | 0.029598 | 0.0 | 0.04 Output | 6.1325e-05 | 6.1325e-05 | 6.1325e-05 | 0.0 | 0.00 Modify | 0.12365 | 0.12365 | 0.12365 | 0.0 | 0.16 Other | | 0.01189 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559460 ave 559460 max 559460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559460 Ave neighs/atom = 139.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.353572858533, Press = -1.89682336541139 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15304.285 -15304.285 -15477.421 -15477.421 334.94361 334.94361 59622.05 59622.05 -399.0634 -399.0634 26000 -15307.487 -15307.487 -15477.493 -15477.493 328.88767 328.88767 59547.82 59547.82 1908.687 1908.687 Loop time of 75.5984 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 21.000 hours/ns, 13.228 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 | 75.433 | 75.433 | 75.433 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029599 | 0.029599 | 0.029599 | 0.0 | 0.04 Output | 6.0224e-05 | 6.0224e-05 | 6.0224e-05 | 0.0 | 0.00 Modify | 0.12418 | 0.12418 | 0.12418 | 0.0 | 0.16 Other | | 0.01194 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559488 ave 559488 max 559488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559488 Ave neighs/atom = 139.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.355734201741, Press = -0.653387849365661 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15307.487 -15307.487 -15477.493 -15477.493 328.88767 328.88767 59547.82 59547.82 1908.687 1908.687 27000 -15301.001 -15301.001 -15477.204 -15477.204 340.87706 340.87706 59590.531 59590.531 769.4349 769.4349 Loop time of 75.5664 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 20.991 hours/ns, 13.233 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 | 75.4 | 75.4 | 75.4 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029618 | 0.029618 | 0.029618 | 0.0 | 0.04 Output | 6.5793e-05 | 6.5793e-05 | 6.5793e-05 | 0.0 | 0.00 Modify | 0.12454 | 0.12454 | 0.12454 | 0.0 | 0.16 Other | | 0.0119 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559502 ave 559502 max 559502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559502 Ave neighs/atom = 139.8755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.361193778897, Press = -4.18032854292441 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15301.001 -15301.001 -15477.204 -15477.204 340.87706 340.87706 59590.531 59590.531 769.4349 769.4349 28000 -15310.805 -15310.805 -15479.523 -15479.523 326.39688 326.39688 59647.059 59647.059 -1467.3211 -1467.3211 Loop time of 75.5405 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.983 hours/ns, 13.238 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 | 75.375 | 75.375 | 75.375 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029648 | 0.029648 | 0.029648 | 0.0 | 0.04 Output | 5.84e-05 | 5.84e-05 | 5.84e-05 | 0.0 | 0.00 Modify | 0.1242 | 0.1242 | 0.1242 | 0.0 | 0.16 Other | | 0.01184 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559484 ave 559484 max 559484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559484 Ave neighs/atom = 139.871 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.319611384949, Press = -2.85197395770413 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15310.805 -15310.805 -15479.523 -15479.523 326.39688 326.39688 59647.059 59647.059 -1467.3211 -1467.3211 29000 -15302.853 -15302.853 -15475.41 -15475.41 333.82326 333.82326 59617.857 59617.857 -13.966831 -13.966831 Loop time of 75.3944 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.943 hours/ns, 13.264 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 | 75.228 | 75.228 | 75.228 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029767 | 0.029767 | 0.029767 | 0.0 | 0.04 Output | 5.314e-05 | 5.314e-05 | 5.314e-05 | 0.0 | 0.00 Modify | 0.12453 | 0.12453 | 0.12453 | 0.0 | 0.17 Other | | 0.01191 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559386 ave 559386 max 559386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559386 Ave neighs/atom = 139.8465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.267326999852, Press = -0.923740034577239 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15302.853 -15302.853 -15475.41 -15475.41 333.82326 333.82326 59617.857 59617.857 -13.966831 -13.966831 30000 -15305.315 -15305.315 -15473.808 -15473.808 325.9603 325.9603 59564.929 59564.929 1783.0952 1783.0952 Loop time of 75.5557 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.988 hours/ns, 13.235 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 | 75.39 | 75.39 | 75.39 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029555 | 0.029555 | 0.029555 | 0.0 | 0.04 Output | 6.4011e-05 | 6.4011e-05 | 6.4011e-05 | 0.0 | 0.00 Modify | 0.12424 | 0.12424 | 0.12424 | 0.0 | 0.16 Other | | 0.01188 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559562 ave 559562 max 559562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559562 Ave neighs/atom = 139.8905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.263052818364, Press = -1.65678567367556 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15305.315 -15305.315 -15473.808 -15473.808 325.9603 325.9603 59564.929 59564.929 1783.0952 1783.0952 31000 -15303.788 -15303.788 -15473.809 -15473.809 328.91802 328.91802 59590.965 59590.965 1076.3653 1076.3653 Loop time of 75.7932 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.054 hours/ns, 13.194 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 | 75.627 | 75.627 | 75.627 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02988 | 0.02988 | 0.02988 | 0.0 | 0.04 Output | 6.7417e-05 | 6.7417e-05 | 6.7417e-05 | 0.0 | 0.00 Modify | 0.12447 | 0.12447 | 0.12447 | 0.0 | 0.16 Other | | 0.01192 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559570 ave 559570 max 559570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559570 Ave neighs/atom = 139.8925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.268525499484, Press = -2.7018482246197 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15303.788 -15303.788 -15473.809 -15473.809 328.91802 328.91802 59590.965 59590.965 1076.3653 1076.3653 32000 -15302.895 -15302.895 -15476.765 -15476.765 336.36326 336.36326 59658.157 59658.157 -1403.0756 -1403.0756 Loop time of 75.4838 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.968 hours/ns, 13.248 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 | 75.317 | 75.317 | 75.317 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029658 | 0.029658 | 0.029658 | 0.0 | 0.04 Output | 6.1606e-05 | 6.1606e-05 | 6.1606e-05 | 0.0 | 0.00 Modify | 0.12476 | 0.12476 | 0.12476 | 0.0 | 0.17 Other | | 0.01192 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559526 ave 559526 max 559526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559526 Ave neighs/atom = 139.8815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.24873637222, Press = -3.19242682166827 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15302.895 -15302.895 -15476.765 -15476.765 336.36326 336.36326 59658.157 59658.157 -1403.0756 -1403.0756 33000 -15308.958 -15308.958 -15476.551 -15476.551 324.21925 324.21925 59617.308 59617.308 -269.87076 -269.87076 Loop time of 75.5468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.985 hours/ns, 13.237 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 | 75.381 | 75.381 | 75.381 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029648 | 0.029648 | 0.029648 | 0.0 | 0.04 Output | 5.6547e-05 | 5.6547e-05 | 5.6547e-05 | 0.0 | 0.00 Modify | 0.12442 | 0.12442 | 0.12442 | 0.0 | 0.16 Other | | 0.01191 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559438 ave 559438 max 559438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559438 Ave neighs/atom = 139.8595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.17618675558, Press = -0.52754718802262 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15308.958 -15308.958 -15476.551 -15476.551 324.21925 324.21925 59617.308 59617.308 -269.87076 -269.87076 34000 -15305.236 -15305.236 -15476.96 -15476.96 332.21177 332.21177 59550.876 59550.876 1769.5659 1769.5659 Loop time of 75.4564 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.960 hours/ns, 13.253 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 | 75.291 | 75.291 | 75.291 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029526 | 0.029526 | 0.029526 | 0.0 | 0.04 Output | 6.0243e-05 | 6.0243e-05 | 6.0243e-05 | 0.0 | 0.00 Modify | 0.12431 | 0.12431 | 0.12431 | 0.0 | 0.16 Other | | 0.01192 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559494 ave 559494 max 559494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559494 Ave neighs/atom = 139.8735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.129381448871, Press = -1.75851371566198 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15305.236 -15305.236 -15476.96 -15476.96 332.21177 332.21177 59550.876 59550.876 1769.5659 1769.5659 35000 -15306.505 -15306.505 -15478.216 -15478.216 332.18727 332.18727 59613.946 59613.946 -425.38468 -425.38468 Loop time of 75.4759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.966 hours/ns, 13.249 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 | 75.31 | 75.31 | 75.31 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029629 | 0.029629 | 0.029629 | 0.0 | 0.04 Output | 5.9642e-05 | 5.9642e-05 | 5.9642e-05 | 0.0 | 0.00 Modify | 0.12441 | 0.12441 | 0.12441 | 0.0 | 0.16 Other | | 0.01187 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559552 ave 559552 max 559552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559552 Ave neighs/atom = 139.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.156575686709, Press = -1.76908631192622 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15306.505 -15306.505 -15478.216 -15478.216 332.18727 332.18727 59613.946 59613.946 -425.38468 -425.38468 36000 -15301.298 -15301.298 -15474.599 -15474.599 335.26075 335.26075 59635.743 59635.743 -452.70338 -452.70338 Loop time of 75.5792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 20.994 hours/ns, 13.231 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 | 75.413 | 75.413 | 75.413 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029663 | 0.029663 | 0.029663 | 0.0 | 0.04 Output | 6.1125e-05 | 6.1125e-05 | 6.1125e-05 | 0.0 | 0.00 Modify | 0.12449 | 0.12449 | 0.12449 | 0.0 | 0.16 Other | | 0.01197 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559406 ave 559406 max 559406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559406 Ave neighs/atom = 139.8515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.199621418604, Press = -1.10881604566821 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15301.298 -15301.298 -15474.599 -15474.599 335.26075 335.26075 59635.743 59635.743 -452.70338 -452.70338 37000 -15300.832 -15300.832 -15476.087 -15476.087 339.04385 339.04385 59536.841 59536.841 2405.4797 2405.4797 Loop time of 75.5603 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 20.989 hours/ns, 13.234 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 | 75.393 | 75.393 | 75.393 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02984 | 0.02984 | 0.02984 | 0.0 | 0.04 Output | 5.6767e-05 | 5.6767e-05 | 5.6767e-05 | 0.0 | 0.00 Modify | 0.12503 | 0.12503 | 0.12503 | 0.0 | 0.17 Other | | 0.01202 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559428 ave 559428 max 559428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559428 Ave neighs/atom = 139.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.208787728934, Press = -0.743280181321158 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15300.832 -15300.832 -15476.087 -15476.087 339.04385 339.04385 59536.841 59536.841 2405.4797 2405.4797 38000 -15304.587 -15304.587 -15476.302 -15476.302 332.1953 332.1953 59601.773 59601.773 310.19063 310.19063 Loop time of 75.552 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.987 hours/ns, 13.236 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 | 75.386 | 75.386 | 75.386 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029649 | 0.029649 | 0.029649 | 0.0 | 0.04 Output | 5.7228e-05 | 5.7228e-05 | 5.7228e-05 | 0.0 | 0.00 Modify | 0.12452 | 0.12452 | 0.12452 | 0.0 | 0.16 Other | | 0.01187 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559510 ave 559510 max 559510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559510 Ave neighs/atom = 139.8775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.242815398819, Press = -2.17738777142648 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15304.587 -15304.587 -15476.302 -15476.302 332.1953 332.1953 59601.773 59601.773 310.19063 310.19063 39000 -15305.09 -15305.09 -15476.945 -15476.945 332.46532 332.46532 59673.31 59673.31 -2081.467 -2081.467 Loop time of 75.4346 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.954 hours/ns, 13.257 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 | 75.268 | 75.268 | 75.268 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02976 | 0.02976 | 0.02976 | 0.0 | 0.04 Output | 6.1616e-05 | 6.1616e-05 | 6.1616e-05 | 0.0 | 0.00 Modify | 0.12492 | 0.12492 | 0.12492 | 0.0 | 0.17 Other | | 0.0119 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559494 ave 559494 max 559494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559494 Ave neighs/atom = 139.8735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.25100518058, Press = -1.76319541335576 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15305.09 -15305.09 -15476.945 -15476.945 332.46532 332.46532 59673.31 59673.31 -2081.467 -2081.467 40000 -15305.257 -15305.257 -15475.151 -15475.151 328.67106 328.67106 59580.109 59580.109 1116.092 1116.092 Loop time of 75.3987 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.944 hours/ns, 13.263 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 | 75.233 | 75.233 | 75.233 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029674 | 0.029674 | 0.029674 | 0.0 | 0.04 Output | 6.6936e-05 | 6.6936e-05 | 6.6936e-05 | 0.0 | 0.00 Modify | 0.12433 | 0.12433 | 0.12433 | 0.0 | 0.16 Other | | 0.01191 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559408 ave 559408 max 559408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559408 Ave neighs/atom = 139.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.168789610835, Press = -0.501536364775832 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15305.257 -15305.257 -15475.151 -15475.151 328.67106 328.67106 59580.109 59580.109 1116.092 1116.092 41000 -15303.685 -15303.685 -15478.147 -15478.147 337.50898 337.50898 59618.349 59618.349 -357.43033 -357.43033 Loop time of 75.5548 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.987 hours/ns, 13.235 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 | 75.388 | 75.388 | 75.388 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029622 | 0.029622 | 0.029622 | 0.0 | 0.04 Output | 5.4052e-05 | 5.4052e-05 | 5.4052e-05 | 0.0 | 0.00 Modify | 0.1247 | 0.1247 | 0.1247 | 0.0 | 0.17 Other | | 0.01198 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559468 ave 559468 max 559468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559468 Ave neighs/atom = 139.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.159247058488, Press = -1.59419725265455 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15303.685 -15303.685 -15478.147 -15478.147 337.50898 337.50898 59618.349 59618.349 -357.43033 -357.43033 42000 -15301.452 -15301.452 -15473.916 -15473.916 333.6437 333.6437 59636.522 59636.522 -496.32969 -496.32969 Loop time of 75.5524 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.987 hours/ns, 13.236 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 | 75.387 | 75.387 | 75.387 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029595 | 0.029595 | 0.029595 | 0.0 | 0.04 Output | 6.2367e-05 | 6.2367e-05 | 6.2367e-05 | 0.0 | 0.00 Modify | 0.12437 | 0.12437 | 0.12437 | 0.0 | 0.16 Other | | 0.01186 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559448 ave 559448 max 559448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559448 Ave neighs/atom = 139.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.1305388443, Press = -1.42023583895708 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15301.452 -15301.452 -15473.916 -15473.916 333.6437 333.6437 59636.522 59636.522 -496.32969 -496.32969 43000 -15303.625 -15303.625 -15476.075 -15476.075 333.61503 333.61503 59553.03 59553.03 1867.2049 1867.2049 Loop time of 75.3011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.147 ns/day, 20.917 hours/ns, 13.280 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 | 75.135 | 75.135 | 75.135 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029736 | 0.029736 | 0.029736 | 0.0 | 0.04 Output | 5.7989e-05 | 5.7989e-05 | 5.7989e-05 | 0.0 | 0.00 Modify | 0.12432 | 0.12432 | 0.12432 | 0.0 | 0.17 Other | | 0.01183 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559442 ave 559442 max 559442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559442 Ave neighs/atom = 139.8605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.138721141869, Press = -0.510862221530355 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15303.625 -15303.625 -15476.075 -15476.075 333.61503 333.61503 59553.03 59553.03 1867.2049 1867.2049 44000 -15304.015 -15304.015 -15476.523 -15476.523 333.72881 333.72881 59576.437 59576.437 1208.3995 1208.3995 Loop time of 75.6942 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.026 hours/ns, 13.211 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 | 75.528 | 75.528 | 75.528 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029706 | 0.029706 | 0.029706 | 0.0 | 0.04 Output | 5.5294e-05 | 5.5294e-05 | 5.5294e-05 | 0.0 | 0.00 Modify | 0.12426 | 0.12426 | 0.12426 | 0.0 | 0.16 Other | | 0.01196 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559466 ave 559466 max 559466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559466 Ave neighs/atom = 139.8665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.169656621062, Press = -2.23776992154347 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15304.015 -15304.015 -15476.523 -15476.523 333.72881 333.72881 59576.437 59576.437 1208.3995 1208.3995 45000 -15308.143 -15308.143 -15473.95 -15473.95 320.76478 320.76478 59663.555 59663.555 -1382.7806 -1382.7806 Loop time of 75.5108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.975 hours/ns, 13.243 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 | 75.345 | 75.345 | 75.345 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029553 | 0.029553 | 0.029553 | 0.0 | 0.04 Output | 5.3019e-05 | 5.3019e-05 | 5.3019e-05 | 0.0 | 0.00 Modify | 0.12426 | 0.12426 | 0.12426 | 0.0 | 0.16 Other | | 0.01196 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559490 ave 559490 max 559490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559490 Ave neighs/atom = 139.8725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.158562994573, Press = -1.42446073323266 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15308.143 -15308.143 -15473.95 -15473.95 320.76478 320.76478 59663.555 59663.555 -1382.7806 -1382.7806 46000 -15300.713 -15300.713 -15477.011 -15477.011 341.0597 341.0597 59632.723 59632.723 -636.46718 -636.46718 Loop time of 75.4958 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.971 hours/ns, 13.246 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 | 75.33 | 75.33 | 75.33 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029676 | 0.029676 | 0.029676 | 0.0 | 0.04 Output | 5.6126e-05 | 5.6126e-05 | 5.6126e-05 | 0.0 | 0.00 Modify | 0.12429 | 0.12429 | 0.12429 | 0.0 | 0.16 Other | | 0.01185 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559402 ave 559402 max 559402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559402 Ave neighs/atom = 139.8505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.180776150569, Press = -0.777239773177473 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15300.713 -15300.713 -15477.011 -15477.011 341.0597 341.0597 59632.723 59632.723 -636.46718 -636.46718 47000 -15306.39 -15306.39 -15477.739 -15477.739 331.48706 331.48706 59618.032 59618.032 -376.92135 -376.92135 Loop time of 75.6307 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.009 hours/ns, 13.222 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 | 75.464 | 75.464 | 75.464 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029698 | 0.029698 | 0.029698 | 0.0 | 0.04 Output | 6.0814e-05 | 6.0814e-05 | 6.0814e-05 | 0.0 | 0.00 Modify | 0.12477 | 0.12477 | 0.12477 | 0.0 | 0.16 Other | | 0.01191 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559386 ave 559386 max 559386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559386 Ave neighs/atom = 139.8465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.215631898422, Press = -1.38181221771747 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15306.39 -15306.39 -15477.739 -15477.739 331.48706 331.48706 59618.032 59618.032 -376.92135 -376.92135 48000 -15299.723 -15299.723 -15473.193 -15473.193 335.58998 335.58998 59623.827 59623.827 -82.081429 -82.081429 Loop time of 75.3935 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.943 hours/ns, 13.264 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 | 75.227 | 75.227 | 75.227 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029794 | 0.029794 | 0.029794 | 0.0 | 0.04 Output | 6.1205e-05 | 6.1205e-05 | 6.1205e-05 | 0.0 | 0.00 Modify | 0.12437 | 0.12437 | 0.12437 | 0.0 | 0.16 Other | | 0.01198 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559450 ave 559450 max 559450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559450 Ave neighs/atom = 139.8625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.253553583243, Press = -0.965874135255638 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15299.723 -15299.723 -15473.193 -15473.193 335.58998 335.58998 59623.827 59623.827 -82.081429 -82.081429 49000 -15300.884 -15300.884 -15477.423 -15477.423 341.52712 341.52712 59549.942 59549.942 1843.6798 1843.6798 Loop time of 75.5029 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.973 hours/ns, 13.245 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 | 75.337 | 75.337 | 75.337 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029565 | 0.029565 | 0.029565 | 0.0 | 0.04 Output | 5.9092e-05 | 5.9092e-05 | 5.9092e-05 | 0.0 | 0.00 Modify | 0.12424 | 0.12424 | 0.12424 | 0.0 | 0.16 Other | | 0.01203 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559380 ave 559380 max 559380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559380 Ave neighs/atom = 139.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.274016430643, Press = -0.211501728027416 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15300.884 -15300.884 -15477.423 -15477.423 341.52712 341.52712 59549.942 59549.942 1843.6798 1843.6798 50000 -15305.844 -15305.844 -15475.714 -15475.714 328.62549 328.62549 59567.842 59567.842 1477.1732 1477.1732 Loop time of 75.3982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.944 hours/ns, 13.263 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 | 75.232 | 75.232 | 75.232 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029612 | 0.029612 | 0.029612 | 0.0 | 0.04 Output | 6.7697e-05 | 6.7697e-05 | 6.7697e-05 | 0.0 | 0.00 Modify | 0.12466 | 0.12466 | 0.12466 | 0.0 | 0.17 Other | | 0.01194 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559518 ave 559518 max 559518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559518 Ave neighs/atom = 139.8795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.25367235773, Press = -1.28340935368567 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15305.844 -15305.844 -15475.714 -15475.714 328.62549 328.62549 59567.842 59567.842 1477.1732 1477.1732 51000 -15299.384 -15299.384 -15473.396 -15473.396 336.63808 336.63808 59647.791 59647.791 -756.11903 -756.11903 Loop time of 75.3227 on 1 procs for 1000 steps with 4000 atoms Performance: 1.147 ns/day, 20.923 hours/ns, 13.276 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 | 75.157 | 75.157 | 75.157 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029565 | 0.029565 | 0.029565 | 0.0 | 0.04 Output | 5.9712e-05 | 5.9712e-05 | 5.9712e-05 | 0.0 | 0.00 Modify | 0.12423 | 0.12423 | 0.12423 | 0.0 | 0.16 Other | | 0.01197 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559532 ave 559532 max 559532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559532 Ave neighs/atom = 139.883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.268876288855, Press = -1.97303097179519 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15299.384 -15299.384 -15473.396 -15473.396 336.63808 336.63808 59647.791 59647.791 -756.11903 -756.11903 52000 -15305.821 -15305.821 -15479.534 -15479.534 336.05915 336.05915 59647.149 59647.149 -1419.1904 -1419.1904 Loop time of 75.4971 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.971 hours/ns, 13.246 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 | 75.332 | 75.332 | 75.332 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029623 | 0.029623 | 0.029623 | 0.0 | 0.04 Output | 5.829e-05 | 5.829e-05 | 5.829e-05 | 0.0 | 0.00 Modify | 0.12389 | 0.12389 | 0.12389 | 0.0 | 0.16 Other | | 0.01196 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559330 ave 559330 max 559330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559330 Ave neighs/atom = 139.8325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.290034000536, Press = -0.636866049515258 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15305.821 -15305.821 -15479.534 -15479.534 336.05915 336.05915 59647.149 59647.149 -1419.1904 -1419.1904 53000 -15302.898 -15302.898 -15476.616 -15476.616 336.06979 336.06979 59616.507 59616.507 -94.858193 -94.858193 Loop time of 75.4496 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.958 hours/ns, 13.254 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 | 75.284 | 75.284 | 75.284 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02961 | 0.02961 | 0.02961 | 0.0 | 0.04 Output | 5.4313e-05 | 5.4313e-05 | 5.4313e-05 | 0.0 | 0.00 Modify | 0.12411 | 0.12411 | 0.12411 | 0.0 | 0.16 Other | | 0.01197 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559376 ave 559376 max 559376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559376 Ave neighs/atom = 139.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.282486025153, Press = -1.18101846960837 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15302.898 -15302.898 -15476.616 -15476.616 336.06979 336.06979 59616.507 59616.507 -94.858193 -94.858193 54000 -15301.714 -15301.714 -15472.515 -15472.515 330.42663 330.42663 59635.198 59635.198 -531.79083 -531.79083 Loop time of 75.4309 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.953 hours/ns, 13.257 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 | 75.266 | 75.266 | 75.266 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029518 | 0.029518 | 0.029518 | 0.0 | 0.04 Output | 5.5785e-05 | 5.5785e-05 | 5.5785e-05 | 0.0 | 0.00 Modify | 0.1238 | 0.1238 | 0.1238 | 0.0 | 0.16 Other | | 0.01192 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559394 ave 559394 max 559394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559394 Ave neighs/atom = 139.8485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.292090902488, Press = -0.903792386309947 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15301.714 -15301.714 -15472.515 -15472.515 330.42663 330.42663 59635.198 59635.198 -531.79083 -531.79083 55000 -15303.173 -15303.173 -15474.754 -15474.754 331.93528 331.93528 59579.466 59579.466 1254.436 1254.436 Loop time of 75.8129 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.059 hours/ns, 13.190 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 | 75.647 | 75.647 | 75.647 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029663 | 0.029663 | 0.029663 | 0.0 | 0.04 Output | 5.6587e-05 | 5.6587e-05 | 5.6587e-05 | 0.0 | 0.00 Modify | 0.12434 | 0.12434 | 0.12434 | 0.0 | 0.16 Other | | 0.01195 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559378 ave 559378 max 559378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559378 Ave neighs/atom = 139.8445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.325598038449, Press = -0.474976170237969 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -15303.173 -15303.173 -15474.754 -15474.754 331.93528 331.93528 59579.466 59579.466 1254.436 1254.436 56000 -15304.545 -15304.545 -15476.801 -15476.801 333.24077 333.24077 59615.137 59615.137 -98.164593 -98.164593 Loop time of 75.5533 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.987 hours/ns, 13.236 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 | 75.388 | 75.388 | 75.388 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029544 | 0.029544 | 0.029544 | 0.0 | 0.04 Output | 5.6957e-05 | 5.6957e-05 | 5.6957e-05 | 0.0 | 0.00 Modify | 0.12396 | 0.12396 | 0.12396 | 0.0 | 0.16 Other | | 0.01192 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559480 ave 559480 max 559480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559480 Ave neighs/atom = 139.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.302812525436, Press = -1.67642164885249 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -15304.545 -15304.545 -15476.801 -15476.801 333.24077 333.24077 59615.137 59615.137 -98.164593 -98.164593 57000 -15302.201 -15302.201 -15475.604 -15475.604 335.45952 335.45952 59633.982 59633.982 -623.41693 -623.41693 Loop time of 75.4385 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.955 hours/ns, 13.256 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 | 75.273 | 75.273 | 75.273 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029508 | 0.029508 | 0.029508 | 0.0 | 0.04 Output | 5.3691e-05 | 5.3691e-05 | 5.3691e-05 | 0.0 | 0.00 Modify | 0.12426 | 0.12426 | 0.12426 | 0.0 | 0.16 Other | | 0.01196 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559408 ave 559408 max 559408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559408 Ave neighs/atom = 139.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.306100806441, Press = -0.7019896229717 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -15302.201 -15302.201 -15475.604 -15475.604 335.45952 335.45952 59633.982 59633.982 -623.41693 -623.41693 58000 -15304.487 -15304.487 -15474.145 -15474.145 328.21441 328.21441 59589.039 59589.039 945.27531 945.27531 Loop time of 75.6447 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.012 hours/ns, 13.220 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 | 75.479 | 75.479 | 75.479 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029588 | 0.029588 | 0.029588 | 0.0 | 0.04 Output | 5.6746e-05 | 5.6746e-05 | 5.6746e-05 | 0.0 | 0.00 Modify | 0.12423 | 0.12423 | 0.12423 | 0.0 | 0.16 Other | | 0.01191 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559494 ave 559494 max 559494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559494 Ave neighs/atom = 139.8735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.288863200842, Press = -0.859837382930777 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -15304.487 -15304.487 -15474.145 -15474.145 328.21441 328.21441 59589.039 59589.039 945.27531 945.27531 59000 -15304.298 -15304.298 -15478.474 -15478.474 336.95392 336.95392 59575.457 59575.457 1007.1462 1007.1462 Loop time of 75.5708 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 20.992 hours/ns, 13.233 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 | 75.405 | 75.405 | 75.405 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02948 | 0.02948 | 0.02948 | 0.0 | 0.04 Output | 5.7168e-05 | 5.7168e-05 | 5.7168e-05 | 0.0 | 0.00 Modify | 0.12407 | 0.12407 | 0.12407 | 0.0 | 0.16 Other | | 0.01191 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559464 ave 559464 max 559464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559464 Ave neighs/atom = 139.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.297804252568, Press = -1.41105056186876 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -15304.298 -15304.298 -15478.474 -15478.474 336.95392 336.95392 59575.457 59575.457 1007.1462 1007.1462 60000 -15307.87 -15307.87 -15473.317 -15473.317 320.06903 320.06903 59601.625 59601.625 563.43084 563.43084 Loop time of 75.5691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 20.991 hours/ns, 13.233 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 | 75.404 | 75.404 | 75.404 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029537 | 0.029537 | 0.029537 | 0.0 | 0.04 Output | 5.7148e-05 | 5.7148e-05 | 5.7148e-05 | 0.0 | 0.00 Modify | 0.12382 | 0.12382 | 0.12382 | 0.0 | 0.16 Other | | 0.01189 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559528 ave 559528 max 559528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559528 Ave neighs/atom = 139.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.286361075663, Press = -1.23739491629473 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -15307.87 -15307.87 -15473.317 -15473.317 320.06903 320.06903 59601.625 59601.625 563.43084 563.43084 61000 -15307.951 -15307.951 -15477.507 -15477.507 328.01829 328.01829 59599.59 59599.59 151.41192 151.41192 Loop time of 75.82 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.061 hours/ns, 13.189 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 | 75.654 | 75.654 | 75.654 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029711 | 0.029711 | 0.029711 | 0.0 | 0.04 Output | 5.1607e-05 | 5.1607e-05 | 5.1607e-05 | 0.0 | 0.00 Modify | 0.12425 | 0.12425 | 0.12425 | 0.0 | 0.16 Other | | 0.01196 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559444 ave 559444 max 559444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559444 Ave neighs/atom = 139.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.283512685698, Press = -0.703361152749175 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -15307.951 -15307.951 -15477.507 -15477.507 328.01829 328.01829 59599.59 59599.59 151.41192 151.41192 62000 -15302.724 -15302.724 -15473.705 -15473.705 330.77497 330.77497 59640.757 59640.757 -562.31194 -562.31194 Loop time of 75.4708 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.964 hours/ns, 13.250 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 | 75.305 | 75.305 | 75.305 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029553 | 0.029553 | 0.029553 | 0.0 | 0.04 Output | 5.2218e-05 | 5.2218e-05 | 5.2218e-05 | 0.0 | 0.00 Modify | 0.12386 | 0.12386 | 0.12386 | 0.0 | 0.16 Other | | 0.01181 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559474 ave 559474 max 559474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559474 Ave neighs/atom = 139.8685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.236055155562, Press = -1.07317131549559 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -15302.724 -15302.724 -15473.705 -15473.705 330.77497 330.77497 59640.757 59640.757 -562.31194 -562.31194 63000 -15306.057 -15306.057 -15477.581 -15477.581 331.82605 331.82605 59603.278 59603.278 -26.595061 -26.595061 Loop time of 75.504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.973 hours/ns, 13.244 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 | 75.338 | 75.338 | 75.338 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029565 | 0.029565 | 0.029565 | 0.0 | 0.04 Output | 5.5044e-05 | 5.5044e-05 | 5.5044e-05 | 0.0 | 0.00 Modify | 0.12404 | 0.12404 | 0.12404 | 0.0 | 0.16 Other | | 0.01189 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559402 ave 559402 max 559402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559402 Ave neighs/atom = 139.8505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.223006649021, Press = -0.478725120260946 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -15306.057 -15306.057 -15477.581 -15477.581 331.82605 331.82605 59603.278 59603.278 -26.595061 -26.595061 64000 -15302.109 -15302.109 -15478.889 -15478.889 341.99211 341.99211 59542.056 59542.056 2079.5577 2079.5577 Loop time of 75.4221 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.951 hours/ns, 13.259 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 | 75.257 | 75.257 | 75.257 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029366 | 0.029366 | 0.029366 | 0.0 | 0.04 Output | 5.3811e-05 | 5.3811e-05 | 5.3811e-05 | 0.0 | 0.00 Modify | 0.12391 | 0.12391 | 0.12391 | 0.0 | 0.16 Other | | 0.01186 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559396 ave 559396 max 559396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559396 Ave neighs/atom = 139.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.194093295425, Press = -1.51940416364804 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -15302.109 -15302.109 -15478.889 -15478.889 341.99211 341.99211 59542.056 59542.056 2079.5577 2079.5577 65000 -15306.344 -15306.344 -15476.88 -15476.88 329.9135 329.9135 59673.697 59673.697 -2055.6528 -2055.6528 Loop time of 75.6267 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.007 hours/ns, 13.223 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 | 75.461 | 75.461 | 75.461 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029445 | 0.029445 | 0.029445 | 0.0 | 0.04 Output | 5.2438e-05 | 5.2438e-05 | 5.2438e-05 | 0.0 | 0.00 Modify | 0.12393 | 0.12393 | 0.12393 | 0.0 | 0.16 Other | | 0.01195 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559570 ave 559570 max 559570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559570 Ave neighs/atom = 139.8925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.176101912686, Press = -1.28839755093334 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -15306.344 -15306.344 -15476.88 -15476.88 329.9135 329.9135 59673.697 59673.697 -2055.6528 -2055.6528 66000 -15305.101 -15305.101 -15479.099 -15479.099 336.61087 336.61087 59633.69 59633.69 -956.3862 -956.3862 Loop time of 75.3815 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.939 hours/ns, 13.266 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 | 75.217 | 75.217 | 75.217 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029507 | 0.029507 | 0.029507 | 0.0 | 0.04 Output | 5.4693e-05 | 5.4693e-05 | 5.4693e-05 | 0.0 | 0.00 Modify | 0.12353 | 0.12353 | 0.12353 | 0.0 | 0.16 Other | | 0.01182 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559398 ave 559398 max 559398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559398 Ave neighs/atom = 139.8495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.186620396829, Press = -1.00524473874493 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -15305.101 -15305.101 -15479.099 -15479.099 336.61087 336.61087 59633.69 59633.69 -956.3862 -956.3862 67000 -15303.27 -15303.27 -15474.713 -15474.713 331.66766 331.66766 59634.669 59634.669 -656.23951 -656.23951 Loop time of 75.3895 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.942 hours/ns, 13.264 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 | 75.224 | 75.224 | 75.224 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029764 | 0.029764 | 0.029764 | 0.0 | 0.04 Output | 5.7278e-05 | 5.7278e-05 | 5.7278e-05 | 0.0 | 0.00 Modify | 0.12409 | 0.12409 | 0.12409 | 0.0 | 0.16 Other | | 0.01189 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559490 ave 559490 max 559490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559490 Ave neighs/atom = 139.8725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.15146055873, Press = -0.763266242588681 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -15303.27 -15303.27 -15474.713 -15474.713 331.66766 331.66766 59634.669 59634.669 -656.23951 -656.23951 68000 -15303.972 -15303.972 -15476.706 -15476.706 334.16497 334.16497 59591.591 59591.591 696.78511 696.78511 Loop time of 75.6715 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.020 hours/ns, 13.215 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 | 75.506 | 75.506 | 75.506 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029724 | 0.029724 | 0.029724 | 0.0 | 0.04 Output | 5.2859e-05 | 5.2859e-05 | 5.2859e-05 | 0.0 | 0.00 Modify | 0.12421 | 0.12421 | 0.12421 | 0.0 | 0.16 Other | | 0.01187 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559368 ave 559368 max 559368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559368 Ave neighs/atom = 139.842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.154374880049, Press = -0.828967130258533 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -15303.972 -15303.972 -15476.706 -15476.706 334.16497 334.16497 59591.591 59591.591 696.78511 696.78511 69000 -15297.254 -15297.254 -15473.157 -15473.157 340.29641 340.29641 59618.21 59618.21 236.05131 236.05131 Loop time of 75.2121 on 1 procs for 1000 steps with 4000 atoms Performance: 1.149 ns/day, 20.892 hours/ns, 13.296 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 | 75.047 | 75.047 | 75.047 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029493 | 0.029493 | 0.029493 | 0.0 | 0.04 Output | 5.1066e-05 | 5.1066e-05 | 5.1066e-05 | 0.0 | 0.00 Modify | 0.12355 | 0.12355 | 0.12355 | 0.0 | 0.16 Other | | 0.01195 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559422 ave 559422 max 559422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559422 Ave neighs/atom = 139.8555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.169286870456, Press = -1.21526246982238 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -15297.254 -15297.254 -15473.157 -15473.157 340.29641 340.29641 59618.21 59618.21 236.05131 236.05131 70000 -15304.066 -15304.066 -15475.867 -15475.867 332.36104 332.36104 59649.871 59649.871 -1100.3096 -1100.3096 Loop time of 75.7476 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.041 hours/ns, 13.202 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 | 75.582 | 75.582 | 75.582 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029737 | 0.029737 | 0.029737 | 0.0 | 0.04 Output | 5.3661e-05 | 5.3661e-05 | 5.3661e-05 | 0.0 | 0.00 Modify | 0.12414 | 0.12414 | 0.12414 | 0.0 | 0.16 Other | | 0.01191 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559396 ave 559396 max 559396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559396 Ave neighs/atom = 139.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.187843305597, Press = -1.16931315248772 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -15304.066 -15304.066 -15475.867 -15475.867 332.36104 332.36104 59649.871 59649.871 -1100.3096 -1100.3096 71000 -15294.554 -15294.554 -15472.497 -15472.497 344.24198 344.24198 59659.747 59659.747 -851.46456 -851.46456 Loop time of 75.1458 on 1 procs for 1000 steps with 4000 atoms Performance: 1.150 ns/day, 20.874 hours/ns, 13.307 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 | 74.981 | 74.981 | 74.981 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029467 | 0.029467 | 0.029467 | 0.0 | 0.04 Output | 5.4152e-05 | 5.4152e-05 | 5.4152e-05 | 0.0 | 0.00 Modify | 0.12348 | 0.12348 | 0.12348 | 0.0 | 0.16 Other | | 0.01183 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559358 ave 559358 max 559358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559358 Ave neighs/atom = 139.8395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.217321678952, Press = -1.01343870863767 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -15294.554 -15294.554 -15472.497 -15472.497 344.24198 344.24198 59659.747 59659.747 -851.46456 -851.46456 72000 -15305.221 -15305.221 -15476.474 -15476.474 331.29977 331.29977 59640.402 59640.402 -846.31861 -846.31861 Loop time of 75.4205 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.950 hours/ns, 13.259 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 | 75.256 | 75.256 | 75.256 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029512 | 0.029512 | 0.029512 | 0.0 | 0.04 Output | 5.5004e-05 | 5.5004e-05 | 5.5004e-05 | 0.0 | 0.00 Modify | 0.12357 | 0.12357 | 0.12357 | 0.0 | 0.16 Other | | 0.01182 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559328 ave 559328 max 559328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559328 Ave neighs/atom = 139.832 Neighbor list builds = 0 Dangerous builds = 0 59614.8702039317 LAMMPS calculation completed