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 = 4.0860001 4.0860001 4.0860001 Created orthogonal box = (0 0 0) to (40.860001 40.860001 40.860001) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.860001 40.860001 40.860001) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 68217.392307166 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_212700056563_005#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11697.567 -11697.567 -11869.776 -11869.776 333.15 333.15 68217.392 68217.392 2696.8657 2696.8657 1000 -11517.367 -11517.367 -11694.885 -11694.885 343.42121 343.42121 70033.29 70033.29 -474.88321 -474.88321 Loop time of 5.36471 on 1 procs for 1000 steps with 4000 atoms Performance: 16.105 ns/day, 1.490 hours/ns, 186.404 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 | 5.2014 | 5.2014 | 5.2014 | 0.0 | 96.96 Neigh | 0.011313 | 0.011313 | 0.011313 | 0.0 | 0.21 Comm | 0.021789 | 0.021789 | 0.021789 | 0.0 | 0.41 Output | 5.6156e-05 | 5.6156e-05 | 5.6156e-05 | 0.0 | 0.00 Modify | 0.11962 | 0.11962 | 0.11962 | 0.0 | 2.23 Other | | 0.0105 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316206 ave 316206 max 316206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316206 Ave neighs/atom = 79.0515 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11517.367 -11517.367 -11694.885 -11694.885 343.42121 343.42121 70033.29 70033.29 -474.88321 -474.88321 2000 -11536.087 -11536.087 -11706.317 -11706.317 329.32166 329.32166 69959.515 69959.515 -827.47507 -827.47507 Loop time of 5.58666 on 1 procs for 1000 steps with 4000 atoms Performance: 15.465 ns/day, 1.552 hours/ns, 178.998 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 | 5.4345 | 5.4345 | 5.4345 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021921 | 0.021921 | 0.021921 | 0.0 | 0.39 Output | 7.7135e-05 | 7.7135e-05 | 7.7135e-05 | 0.0 | 0.00 Modify | 0.11974 | 0.11974 | 0.11974 | 0.0 | 2.14 Other | | 0.01039 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316180 ave 316180 max 316180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316180 Ave neighs/atom = 79.045 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 = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11536.087 -11536.087 -11706.317 -11706.317 329.32166 329.32166 69959.515 69959.515 -827.47507 -827.47507 3000 -11527.283 -11527.283 -11700.539 -11700.539 335.17542 335.17542 69985.642 69985.642 -326.98827 -326.98827 Loop time of 5.60309 on 1 procs for 1000 steps with 4000 atoms Performance: 15.420 ns/day, 1.556 hours/ns, 178.473 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 | 5.4504 | 5.4504 | 5.4504 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021962 | 0.021962 | 0.021962 | 0.0 | 0.39 Output | 4.249e-05 | 4.249e-05 | 4.249e-05 | 0.0 | 0.00 Modify | 0.12027 | 0.12027 | 0.12027 | 0.0 | 2.15 Other | | 0.01041 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316060 ave 316060 max 316060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316060 Ave neighs/atom = 79.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixe_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11569.567 -11569.567 -11721.421 -11721.421 293.77137 293.77137 69796.87 69796.87 -289.50684 -289.50684 4000 -11574.25 -11574.25 -11722.787 -11722.787 287.35514 287.35514 69722.003 69722.003 786.13791 786.13791 Loop time of 5.6266 on 1 procs for 1000 steps with 4000 atoms Performance: 15.356 ns/day, 1.563 hours/ns, 177.727 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 | 5.4732 | 5.4732 | 5.4732 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022025 | 0.022025 | 0.022025 | 0.0 | 0.39 Output | 4.1578e-05 | 4.1578e-05 | 4.1578e-05 | 0.0 | 0.00 Modify | 0.12073 | 0.12073 | 0.12073 | 0.0 | 2.15 Other | | 0.01065 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316074 ave 316074 max 316074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316074 Ave neighs/atom = 79.0185 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 = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11574.25 -11574.25 -11722.787 -11722.787 287.35514 287.35514 69722.003 69722.003 786.13791 786.13791 5000 -11573.744 -11573.744 -11722.817 -11722.817 288.3922 288.3922 69753.697 69753.697 91.598919 91.598919 Loop time of 5.64021 on 1 procs for 1000 steps with 4000 atoms Performance: 15.319 ns/day, 1.567 hours/ns, 177.298 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 | 5.4864 | 5.4864 | 5.4864 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022077 | 0.022077 | 0.022077 | 0.0 | 0.39 Output | 3.192e-05 | 3.192e-05 | 3.192e-05 | 0.0 | 0.00 Modify | 0.12105 | 0.12105 | 0.12105 | 0.0 | 2.15 Other | | 0.01065 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316182 ave 316182 max 316182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316182 Ave neighs/atom = 79.0455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.767355456249, Press = 187.88710472628 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11573.744 -11573.744 -11722.817 -11722.817 288.3922 288.3922 69753.697 69753.697 91.598919 91.598919 6000 -11570.235 -11570.235 -11722.206 -11722.206 293.99975 293.99975 69702.99 69702.99 1204.5944 1204.5944 Loop time of 5.63517 on 1 procs for 1000 steps with 4000 atoms Performance: 15.332 ns/day, 1.565 hours/ns, 177.457 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 | 5.4783 | 5.4783 | 5.4783 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022069 | 0.022069 | 0.022069 | 0.0 | 0.39 Output | 3.763e-05 | 3.763e-05 | 3.763e-05 | 0.0 | 0.00 Modify | 0.12416 | 0.12416 | 0.12416 | 0.0 | 2.20 Other | | 0.01061 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316138 ave 316138 max 316138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316138 Ave neighs/atom = 79.0345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.640900888425, Press = 2.00070445382404 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11570.235 -11570.235 -11722.206 -11722.206 293.99975 293.99975 69702.99 69702.99 1204.5944 1204.5944 7000 -11573.039 -11573.039 -11722.919 -11722.919 289.95213 289.95213 69701.042 69701.042 1029.3578 1029.3578 Loop time of 5.59411 on 1 procs for 1000 steps with 4000 atoms Performance: 15.445 ns/day, 1.554 hours/ns, 178.760 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 | 5.4397 | 5.4397 | 5.4397 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021816 | 0.021816 | 0.021816 | 0.0 | 0.39 Output | 7.0202e-05 | 7.0202e-05 | 7.0202e-05 | 0.0 | 0.00 Modify | 0.12207 | 0.12207 | 0.12207 | 0.0 | 2.18 Other | | 0.01044 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316172 ave 316172 max 316172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316172 Ave neighs/atom = 79.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.086930533866, Press = -3.66233790968883 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11573.039 -11573.039 -11722.919 -11722.919 289.95213 289.95213 69701.042 69701.042 1029.3578 1029.3578 8000 -11568.89 -11568.89 -11722.323 -11722.323 296.82527 296.82527 69753.865 69753.865 259.61656 259.61656 Loop time of 5.59712 on 1 procs for 1000 steps with 4000 atoms Performance: 15.437 ns/day, 1.555 hours/ns, 178.663 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4432 | 5.4432 | 5.4432 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021864 | 0.021864 | 0.021864 | 0.0 | 0.39 Output | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.00 Modify | 0.12159 | 0.12159 | 0.12159 | 0.0 | 2.17 Other | | 0.0104 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316334 ave 316334 max 316334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316334 Ave neighs/atom = 79.0835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.023972452619, Press = 13.1124694109458 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11568.89 -11568.89 -11722.323 -11722.323 296.82527 296.82527 69753.865 69753.865 259.61656 259.61656 9000 -11575.307 -11575.307 -11724.928 -11724.928 289.45189 289.45189 69768.561 69768.561 -416.09178 -416.09178 Loop time of 5.58901 on 1 procs for 1000 steps with 4000 atoms Performance: 15.459 ns/day, 1.553 hours/ns, 178.923 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 | 5.4354 | 5.4354 | 5.4354 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021712 | 0.021712 | 0.021712 | 0.0 | 0.39 Output | 3.5998e-05 | 3.5998e-05 | 3.5998e-05 | 0.0 | 0.00 Modify | 0.12148 | 0.12148 | 0.12148 | 0.0 | 2.17 Other | | 0.01037 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316160 ave 316160 max 316160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316160 Ave neighs/atom = 79.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.676049650595, Press = -4.13039226620811 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11575.307 -11575.307 -11724.928 -11724.928 289.45189 289.45189 69768.561 69768.561 -416.09178 -416.09178 10000 -11571.306 -11571.306 -11723.373 -11723.373 294.18365 294.18365 69764.807 69764.807 -98.169277 -98.169277 Loop time of 5.58602 on 1 procs for 1000 steps with 4000 atoms Performance: 15.467 ns/day, 1.552 hours/ns, 179.018 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 | 5.4324 | 5.4324 | 5.4324 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021711 | 0.021711 | 0.021711 | 0.0 | 0.39 Output | 3.1279e-05 | 3.1279e-05 | 3.1279e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 2.17 Other | | 0.0104 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 315940 ave 315940 max 315940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315940 Ave neighs/atom = 78.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.736909515313, Press = -1.44070295846553 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11571.306 -11571.306 -11723.373 -11723.373 294.18365 294.18365 69764.807 69764.807 -98.169277 -98.169277 11000 -11577.389 -11577.389 -11727.724 -11727.724 290.83369 290.83369 69599.904 69599.904 2277.9403 2277.9403 Loop time of 5.6001 on 1 procs for 1000 steps with 4000 atoms Performance: 15.428 ns/day, 1.556 hours/ns, 178.568 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 | 5.4459 | 5.4459 | 5.4459 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021796 | 0.021796 | 0.021796 | 0.0 | 0.39 Output | 2.8653e-05 | 2.8653e-05 | 2.8653e-05 | 0.0 | 0.00 Modify | 0.12195 | 0.12195 | 0.12195 | 0.0 | 2.18 Other | | 0.0104 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316142 ave 316142 max 316142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316142 Ave neighs/atom = 79.0355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.665165703183, Press = -1.53965126544735 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11577.389 -11577.389 -11727.724 -11727.724 290.83369 290.83369 69599.904 69599.904 2277.9403 2277.9403 12000 -11570.312 -11570.312 -11722.84 -11722.84 295.07514 295.07514 69791.802 69791.802 -519.03112 -519.03112 Loop time of 5.60732 on 1 procs for 1000 steps with 4000 atoms Performance: 15.408 ns/day, 1.558 hours/ns, 178.338 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 | 5.4529 | 5.4529 | 5.4529 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021772 | 0.021772 | 0.021772 | 0.0 | 0.39 Output | 3.1249e-05 | 3.1249e-05 | 3.1249e-05 | 0.0 | 0.00 Modify | 0.12214 | 0.12214 | 0.12214 | 0.0 | 2.18 Other | | 0.01045 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316350 ave 316350 max 316350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316350 Ave neighs/atom = 79.0875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.588847460667, Press = 2.60661237983122 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11570.312 -11570.312 -11722.84 -11722.84 295.07514 295.07514 69791.802 69791.802 -519.03112 -519.03112 13000 -11575.114 -11575.114 -11727.413 -11727.413 294.63136 294.63136 69705.483 69705.483 309.87674 309.87674 Loop time of 5.60647 on 1 procs for 1000 steps with 4000 atoms Performance: 15.411 ns/day, 1.557 hours/ns, 178.365 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4518 | 5.4518 | 5.4518 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02183 | 0.02183 | 0.02183 | 0.0 | 0.39 Output | 3.698e-05 | 3.698e-05 | 3.698e-05 | 0.0 | 0.00 Modify | 0.12231 | 0.12231 | 0.12231 | 0.0 | 2.18 Other | | 0.01046 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316114 ave 316114 max 316114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316114 Ave neighs/atom = 79.0285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.624940159289, Press = -3.68349481187126 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11575.114 -11575.114 -11727.413 -11727.413 294.63136 294.63136 69705.483 69705.483 309.87674 309.87674 14000 -11565.96 -11565.96 -11721.102 -11721.102 300.13276 300.13276 69805.378 69805.378 -447.77259 -447.77259 Loop time of 5.6051 on 1 procs for 1000 steps with 4000 atoms Performance: 15.415 ns/day, 1.557 hours/ns, 178.409 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 | 5.4506 | 5.4506 | 5.4506 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021777 | 0.021777 | 0.021777 | 0.0 | 0.39 Output | 3.0097e-05 | 3.0097e-05 | 3.0097e-05 | 0.0 | 0.00 Modify | 0.12223 | 0.12223 | 0.12223 | 0.0 | 2.18 Other | | 0.01045 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316240 ave 316240 max 316240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316240 Ave neighs/atom = 79.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.861278991588, Press = -0.144007158859563 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11565.96 -11565.96 -11721.102 -11721.102 300.13276 300.13276 69805.378 69805.378 -447.77259 -447.77259 15000 -11570.232 -11570.232 -11722.501 -11722.501 294.5733 294.5733 69902.771 69902.771 -2439.4176 -2439.4176 Loop time of 5.61746 on 1 procs for 1000 steps with 4000 atoms Performance: 15.381 ns/day, 1.560 hours/ns, 178.016 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 | 5.4633 | 5.4633 | 5.4633 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021795 | 0.021795 | 0.021795 | 0.0 | 0.39 Output | 2.9315e-05 | 2.9315e-05 | 2.9315e-05 | 0.0 | 0.00 Modify | 0.1219 | 0.1219 | 0.1219 | 0.0 | 2.17 Other | | 0.01042 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316130 ave 316130 max 316130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316130 Ave neighs/atom = 79.0325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.81703913719, Press = 1.37060448910457 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11570.232 -11570.232 -11722.501 -11722.501 294.5733 294.5733 69902.771 69902.771 -2439.4176 -2439.4176 16000 -11573.789 -11573.789 -11723.605 -11723.605 289.82879 289.82879 69795.422 69795.422 -728.7066 -728.7066 Loop time of 5.61478 on 1 procs for 1000 steps with 4000 atoms Performance: 15.388 ns/day, 1.560 hours/ns, 178.101 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 | 5.4602 | 5.4602 | 5.4602 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021833 | 0.021833 | 0.021833 | 0.0 | 0.39 Output | 3.0708e-05 | 3.0708e-05 | 3.0708e-05 | 0.0 | 0.00 Modify | 0.12223 | 0.12223 | 0.12223 | 0.0 | 2.18 Other | | 0.01045 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 315930 ave 315930 max 315930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315930 Ave neighs/atom = 78.9825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.779823872532, Press = -0.696284089876745 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11573.789 -11573.789 -11723.605 -11723.605 289.82879 289.82879 69795.422 69795.422 -728.7066 -728.7066 17000 -11572.46 -11572.46 -11721.543 -11721.543 288.41133 288.41133 69784.712 69784.712 -235.78588 -235.78588 Loop time of 5.61319 on 1 procs for 1000 steps with 4000 atoms Performance: 15.392 ns/day, 1.559 hours/ns, 178.152 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 | 5.4578 | 5.4578 | 5.4578 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021871 | 0.021871 | 0.021871 | 0.0 | 0.39 Output | 3.6008e-05 | 3.6008e-05 | 3.6008e-05 | 0.0 | 0.00 Modify | 0.12301 | 0.12301 | 0.12301 | 0.0 | 2.19 Other | | 0.01044 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 315948 ave 315948 max 315948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315948 Ave neighs/atom = 78.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.762645053197, Press = 2.54214649734026 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11572.46 -11572.46 -11721.543 -11721.543 288.41133 288.41133 69784.712 69784.712 -235.78588 -235.78588 18000 -11573.728 -11573.728 -11725.35 -11725.35 293.32335 293.32335 69734.46 69734.46 95.537586 95.537586 Loop time of 5.64437 on 1 procs for 1000 steps with 4000 atoms Performance: 15.307 ns/day, 1.568 hours/ns, 177.168 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 | 5.4884 | 5.4884 | 5.4884 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022048 | 0.022048 | 0.022048 | 0.0 | 0.39 Output | 2.9565e-05 | 2.9565e-05 | 2.9565e-05 | 0.0 | 0.00 Modify | 0.12332 | 0.12332 | 0.12332 | 0.0 | 2.18 Other | | 0.01057 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316130 ave 316130 max 316130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316130 Ave neighs/atom = 79.0325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848550345123, Press = -0.892318225479875 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11573.728 -11573.728 -11725.35 -11725.35 293.32335 293.32335 69734.46 69734.46 95.537586 95.537586 19000 -11569.045 -11569.045 -11720.435 -11720.435 292.87422 292.87422 69764.74 69764.74 239.602 239.602 Loop time of 5.62069 on 1 procs for 1000 steps with 4000 atoms Performance: 15.372 ns/day, 1.561 hours/ns, 177.914 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 | 5.4657 | 5.4657 | 5.4657 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021865 | 0.021865 | 0.021865 | 0.0 | 0.39 Output | 2.9035e-05 | 2.9035e-05 | 2.9035e-05 | 0.0 | 0.00 Modify | 0.1225 | 0.1225 | 0.1225 | 0.0 | 2.18 Other | | 0.01063 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316084 ave 316084 max 316084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316084 Ave neighs/atom = 79.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892819327036, Press = -1.40988021024434 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11569.045 -11569.045 -11720.435 -11720.435 292.87422 292.87422 69764.74 69764.74 239.602 239.602 20000 -11574.545 -11574.545 -11725.675 -11725.675 292.37056 292.37056 69749.085 69749.085 -271.93814 -271.93814 Loop time of 5.63549 on 1 procs for 1000 steps with 4000 atoms Performance: 15.331 ns/day, 1.565 hours/ns, 177.447 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 | 5.4794 | 5.4794 | 5.4794 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021962 | 0.021962 | 0.021962 | 0.0 | 0.39 Output | 4.4383e-05 | 4.4383e-05 | 4.4383e-05 | 0.0 | 0.00 Modify | 0.12352 | 0.12352 | 0.12352 | 0.0 | 2.19 Other | | 0.01054 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316250 ave 316250 max 316250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316250 Ave neighs/atom = 79.0625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.878534563484, Press = -0.314278780594238 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11574.545 -11574.545 -11725.675 -11725.675 292.37056 292.37056 69749.085 69749.085 -271.93814 -271.93814 21000 -11570.448 -11570.448 -11725.743 -11725.743 300.42867 300.42867 69697.265 69697.265 787.14053 787.14053 Loop time of 5.68646 on 1 procs for 1000 steps with 4000 atoms Performance: 15.194 ns/day, 1.580 hours/ns, 175.856 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 | 5.5286 | 5.5286 | 5.5286 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02222 | 0.02222 | 0.02222 | 0.0 | 0.39 Output | 3.0447e-05 | 3.0447e-05 | 3.0447e-05 | 0.0 | 0.00 Modify | 0.12496 | 0.12496 | 0.12496 | 0.0 | 2.20 Other | | 0.01063 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316000 ave 316000 max 316000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316000 Ave neighs/atom = 79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.857628162774, Press = -1.5919202291718 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11570.448 -11570.448 -11725.743 -11725.743 300.42867 300.42867 69697.265 69697.265 787.14053 787.14053 22000 -11574.149 -11574.149 -11725.54 -11725.54 292.87554 292.87554 69744.724 69744.724 -78.447362 -78.447362 Loop time of 5.66353 on 1 procs for 1000 steps with 4000 atoms Performance: 15.256 ns/day, 1.573 hours/ns, 176.568 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 | 5.5056 | 5.5056 | 5.5056 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022152 | 0.022152 | 0.022152 | 0.0 | 0.39 Output | 2.9876e-05 | 2.9876e-05 | 2.9876e-05 | 0.0 | 0.00 Modify | 0.12504 | 0.12504 | 0.12504 | 0.0 | 2.21 Other | | 0.01068 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316160 ave 316160 max 316160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316160 Ave neighs/atom = 79.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.914731200609, Press = 0.894241773260624 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11574.149 -11574.149 -11725.54 -11725.54 292.87554 292.87554 69744.724 69744.724 -78.447362 -78.447362 23000 -11569.136 -11569.136 -11722.133 -11722.133 295.98361 295.98361 69765.542 69765.542 45.66491 45.66491 Loop time of 5.65469 on 1 procs for 1000 steps with 4000 atoms Performance: 15.279 ns/day, 1.571 hours/ns, 176.844 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 | 5.4988 | 5.4988 | 5.4988 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022149 | 0.022149 | 0.022149 | 0.0 | 0.39 Output | 2.9104e-05 | 2.9104e-05 | 2.9104e-05 | 0.0 | 0.00 Modify | 0.12323 | 0.12323 | 0.12323 | 0.0 | 2.18 Other | | 0.01052 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316012 ave 316012 max 316012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316012 Ave neighs/atom = 79.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.979806585018, Press = 2.30633105965712 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11569.136 -11569.136 -11722.133 -11722.133 295.98361 295.98361 69765.542 69765.542 45.66491 45.66491 24000 -11574.257 -11574.257 -11723.322 -11723.322 288.37598 288.37598 69685.134 69685.134 1288.8456 1288.8456 Loop time of 5.65609 on 1 procs for 1000 steps with 4000 atoms Performance: 15.276 ns/day, 1.571 hours/ns, 176.801 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 | 5.5001 | 5.5001 | 5.5001 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021875 | 0.021875 | 0.021875 | 0.0 | 0.39 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.12345 | 0.12345 | 0.12345 | 0.0 | 2.18 Other | | 0.01061 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316122 ave 316122 max 316122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316122 Ave neighs/atom = 79.0305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.987713252256, Press = 1.00387342112129 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11574.257 -11574.257 -11723.322 -11723.322 288.37598 288.37598 69685.134 69685.134 1288.8456 1288.8456 25000 -11576.828 -11576.828 -11725.085 -11725.085 286.81224 286.81224 69763.267 69763.267 -420.13915 -420.13915 Loop time of 5.62233 on 1 procs for 1000 steps with 4000 atoms Performance: 15.367 ns/day, 1.562 hours/ns, 177.862 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 | 5.468 | 5.468 | 5.468 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02166 | 0.02166 | 0.02166 | 0.0 | 0.39 Output | 3.0227e-05 | 3.0227e-05 | 3.0227e-05 | 0.0 | 0.00 Modify | 0.1221 | 0.1221 | 0.1221 | 0.0 | 2.17 Other | | 0.01055 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316204 ave 316204 max 316204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316204 Ave neighs/atom = 79.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.999081206989, Press = 1.28279787259619 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11576.828 -11576.828 -11725.085 -11725.085 286.81224 286.81224 69763.267 69763.267 -420.13915 -420.13915 26000 -11569.767 -11569.767 -11722.779 -11722.779 296.01199 296.01199 69731.94 69731.94 489.46241 489.46241 Loop time of 5.6197 on 1 procs for 1000 steps with 4000 atoms Performance: 15.374 ns/day, 1.561 hours/ns, 177.945 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 | 5.4646 | 5.4646 | 5.4646 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021856 | 0.021856 | 0.021856 | 0.0 | 0.39 Output | 2.9886e-05 | 2.9886e-05 | 2.9886e-05 | 0.0 | 0.00 Modify | 0.12268 | 0.12268 | 0.12268 | 0.0 | 2.18 Other | | 0.01054 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316022 ave 316022 max 316022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316022 Ave neighs/atom = 79.0055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.96013887003, Press = 0.43125361714755 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11569.767 -11569.767 -11722.779 -11722.779 296.01199 296.01199 69731.94 69731.94 489.46241 489.46241 27000 -11574.382 -11574.382 -11724.632 -11724.632 290.66834 290.66834 69743.414 69743.414 31.236363 31.236363 Loop time of 5.6554 on 1 procs for 1000 steps with 4000 atoms Performance: 15.277 ns/day, 1.571 hours/ns, 176.822 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 | 5.5 | 5.5 | 5.5 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021825 | 0.021825 | 0.021825 | 0.0 | 0.39 Output | 3.0758e-05 | 3.0758e-05 | 3.0758e-05 | 0.0 | 0.00 Modify | 0.12294 | 0.12294 | 0.12294 | 0.0 | 2.17 Other | | 0.01058 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316238 ave 316238 max 316238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316238 Ave neighs/atom = 79.0595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.929530001591, Press = -0.685220815512157 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11574.382 -11574.382 -11724.632 -11724.632 290.66834 290.66834 69743.414 69743.414 31.236363 31.236363 28000 -11569.803 -11569.803 -11723.411 -11723.411 297.1641 297.1641 69697.38 69697.38 1031.5808 1031.5808 Loop time of 5.65162 on 1 procs for 1000 steps with 4000 atoms Performance: 15.288 ns/day, 1.570 hours/ns, 176.940 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.496 | 5.496 | 5.496 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021777 | 0.021777 | 0.021777 | 0.0 | 0.39 Output | 3.1269e-05 | 3.1269e-05 | 3.1269e-05 | 0.0 | 0.00 Modify | 0.12318 | 0.12318 | 0.12318 | 0.0 | 2.18 Other | | 0.01059 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316118 ave 316118 max 316118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316118 Ave neighs/atom = 79.0295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891970526246, Press = 1.17510101847662 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11569.803 -11569.803 -11723.411 -11723.411 297.1641 297.1641 69697.38 69697.38 1031.5808 1031.5808 29000 -11574.53 -11574.53 -11725.302 -11725.302 291.67945 291.67945 69782.871 69782.871 -804.9211 -804.9211 Loop time of 5.63875 on 1 procs for 1000 steps with 4000 atoms Performance: 15.323 ns/day, 1.566 hours/ns, 177.344 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 | 5.4832 | 5.4832 | 5.4832 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021865 | 0.021865 | 0.021865 | 0.0 | 0.39 Output | 3.3724e-05 | 3.3724e-05 | 3.3724e-05 | 0.0 | 0.00 Modify | 0.12299 | 0.12299 | 0.12299 | 0.0 | 2.18 Other | | 0.01065 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316132 ave 316132 max 316132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316132 Ave neighs/atom = 79.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893466539955, Press = 0.617087482877233 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11574.53 -11574.53 -11725.302 -11725.302 291.67945 291.67945 69782.871 69782.871 -804.9211 -804.9211 30000 -11571.636 -11571.636 -11723.879 -11723.879 294.5243 294.5243 69804.456 69804.456 -918.05829 -918.05829 Loop time of 5.65734 on 1 procs for 1000 steps with 4000 atoms Performance: 15.272 ns/day, 1.571 hours/ns, 176.761 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 | 5.5018 | 5.5018 | 5.5018 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021792 | 0.021792 | 0.021792 | 0.0 | 0.39 Output | 2.9295e-05 | 2.9295e-05 | 2.9295e-05 | 0.0 | 0.00 Modify | 0.12311 | 0.12311 | 0.12311 | 0.0 | 2.18 Other | | 0.01063 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 315982 ave 315982 max 315982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315982 Ave neighs/atom = 78.9955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842981228095, Press = -1.4121930812086 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11571.636 -11571.636 -11723.879 -11723.879 294.5243 294.5243 69804.456 69804.456 -918.05829 -918.05829 31000 -11573.441 -11573.441 -11725.408 -11725.408 293.98927 293.98927 69698.523 69698.523 743.13851 743.13851 Loop time of 5.65911 on 1 procs for 1000 steps with 4000 atoms Performance: 15.267 ns/day, 1.572 hours/ns, 176.706 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5032 | 5.5032 | 5.5032 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021835 | 0.021835 | 0.021835 | 0.0 | 0.39 Output | 4.0305e-05 | 4.0305e-05 | 4.0305e-05 | 0.0 | 0.00 Modify | 0.12337 | 0.12337 | 0.12337 | 0.0 | 2.18 Other | | 0.01062 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 315910 ave 315910 max 315910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315910 Ave neighs/atom = 78.9775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.869378273251, Press = -0.201201577996669 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11573.441 -11573.441 -11725.408 -11725.408 293.98927 293.98927 69698.523 69698.523 743.13851 743.13851 32000 -11575.73 -11575.73 -11725.897 -11725.897 290.50834 290.50834 69734.204 69734.204 -45.583303 -45.583303 Loop time of 5.66209 on 1 procs for 1000 steps with 4000 atoms Performance: 15.259 ns/day, 1.573 hours/ns, 176.613 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 | 5.5056 | 5.5056 | 5.5056 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021909 | 0.021909 | 0.021909 | 0.0 | 0.39 Output | 3.1549e-05 | 3.1549e-05 | 3.1549e-05 | 0.0 | 0.00 Modify | 0.12387 | 0.12387 | 0.12387 | 0.0 | 2.19 Other | | 0.01066 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316114 ave 316114 max 316114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316114 Ave neighs/atom = 79.0285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.890541130817, Press = 0.107377207198454 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11575.73 -11575.73 -11725.897 -11725.897 290.50834 290.50834 69734.204 69734.204 -45.583303 -45.583303 33000 -11571.7 -11571.7 -11723.828 -11723.828 294.30153 294.30153 69708.307 69708.307 843.70244 843.70244 Loop time of 5.64666 on 1 procs for 1000 steps with 4000 atoms Performance: 15.301 ns/day, 1.569 hours/ns, 177.096 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 | 5.4911 | 5.4911 | 5.4911 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021887 | 0.021887 | 0.021887 | 0.0 | 0.39 Output | 2.9876e-05 | 2.9876e-05 | 2.9876e-05 | 0.0 | 0.00 Modify | 0.12303 | 0.12303 | 0.12303 | 0.0 | 2.18 Other | | 0.01059 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316004 ave 316004 max 316004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316004 Ave neighs/atom = 79.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.854133387413, Press = -0.476011246947207 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11571.7 -11571.7 -11723.828 -11723.828 294.30153 294.30153 69708.307 69708.307 843.70244 843.70244 34000 -11570.915 -11570.915 -11723.322 -11723.322 294.842 294.842 69753.956 69753.956 18.600052 18.600052 Loop time of 5.66225 on 1 procs for 1000 steps with 4000 atoms Performance: 15.259 ns/day, 1.573 hours/ns, 176.608 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 | 5.5067 | 5.5067 | 5.5067 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022018 | 0.022018 | 0.022018 | 0.0 | 0.39 Output | 2.9305e-05 | 2.9305e-05 | 2.9305e-05 | 0.0 | 0.00 Modify | 0.12291 | 0.12291 | 0.12291 | 0.0 | 2.17 Other | | 0.01062 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316248 ave 316248 max 316248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316248 Ave neighs/atom = 79.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.828646914758, Press = -0.266848709361158 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11570.915 -11570.915 -11723.322 -11723.322 294.842 294.842 69753.956 69753.956 18.600052 18.600052 35000 -11575.34 -11575.34 -11724.953 -11724.953 289.43728 289.43728 69730.486 69730.486 175.70898 175.70898 Loop time of 5.65494 on 1 procs for 1000 steps with 4000 atoms Performance: 15.279 ns/day, 1.571 hours/ns, 176.837 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 | 5.4987 | 5.4987 | 5.4987 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021956 | 0.021956 | 0.021956 | 0.0 | 0.39 Output | 3.1139e-05 | 3.1139e-05 | 3.1139e-05 | 0.0 | 0.00 Modify | 0.12358 | 0.12358 | 0.12358 | 0.0 | 2.19 Other | | 0.01066 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316064 ave 316064 max 316064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316064 Ave neighs/atom = 79.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839382251804, Press = -0.0704992616378937 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11575.34 -11575.34 -11724.953 -11724.953 289.43728 289.43728 69730.486 69730.486 175.70898 175.70898 36000 -11569.132 -11569.132 -11722.7 -11722.7 297.0886 297.0886 69773.548 69773.548 -158.84404 -158.84404 Loop time of 5.64271 on 1 procs for 1000 steps with 4000 atoms Performance: 15.312 ns/day, 1.567 hours/ns, 177.220 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 | 5.4869 | 5.4869 | 5.4869 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021895 | 0.021895 | 0.021895 | 0.0 | 0.39 Output | 3.2081e-05 | 3.2081e-05 | 3.2081e-05 | 0.0 | 0.00 Modify | 0.12318 | 0.12318 | 0.12318 | 0.0 | 2.18 Other | | 0.01067 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316196 ave 316196 max 316196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316196 Ave neighs/atom = 79.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893940832502, Press = 0.280947811146915 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11569.132 -11569.132 -11722.7 -11722.7 297.0886 297.0886 69773.548 69773.548 -158.84404 -158.84404 37000 -11573.787 -11573.787 -11725.63 -11725.63 293.75039 293.75039 69813.943 69813.943 -1400.5107 -1400.5107 Loop time of 5.66838 on 1 procs for 1000 steps with 4000 atoms Performance: 15.242 ns/day, 1.575 hours/ns, 176.417 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 | 5.5125 | 5.5125 | 5.5125 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021883 | 0.021883 | 0.021883 | 0.0 | 0.39 Output | 2.9345e-05 | 2.9345e-05 | 2.9345e-05 | 0.0 | 0.00 Modify | 0.12332 | 0.12332 | 0.12332 | 0.0 | 2.18 Other | | 0.01068 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316104 ave 316104 max 316104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316104 Ave neighs/atom = 79.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933665383237, Press = -0.367177871092047 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11573.787 -11573.787 -11725.63 -11725.63 293.75039 293.75039 69813.943 69813.943 -1400.5107 -1400.5107 38000 -11566.331 -11566.331 -11722.25 -11722.25 301.63673 301.63673 69739.611 69739.611 581.27505 581.27505 Loop time of 5.67115 on 1 procs for 1000 steps with 4000 atoms Performance: 15.235 ns/day, 1.575 hours/ns, 176.331 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 | 5.5151 | 5.5151 | 5.5151 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021928 | 0.021928 | 0.021928 | 0.0 | 0.39 Output | 3.0097e-05 | 3.0097e-05 | 3.0097e-05 | 0.0 | 0.00 Modify | 0.12346 | 0.12346 | 0.12346 | 0.0 | 2.18 Other | | 0.01068 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 315888 ave 315888 max 315888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315888 Ave neighs/atom = 78.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.956442529047, Press = -0.632391787651381 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11566.331 -11566.331 -11722.25 -11722.25 301.63673 301.63673 69739.611 69739.611 581.27505 581.27505 39000 -11574.129 -11574.129 -11724.32 -11724.32 290.55442 290.55442 69666.702 69666.702 1407.4403 1407.4403 Loop time of 5.67029 on 1 procs for 1000 steps with 4000 atoms Performance: 15.237 ns/day, 1.575 hours/ns, 176.358 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 | 5.5145 | 5.5145 | 5.5145 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021819 | 0.021819 | 0.021819 | 0.0 | 0.38 Output | 3.1379e-05 | 3.1379e-05 | 3.1379e-05 | 0.0 | 0.00 Modify | 0.12332 | 0.12332 | 0.12332 | 0.0 | 2.17 Other | | 0.01063 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316194 ave 316194 max 316194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316194 Ave neighs/atom = 79.0485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.029593701421, Press = 0.333205925851979 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11574.129 -11574.129 -11724.32 -11724.32 290.55442 290.55442 69666.702 69666.702 1407.4403 1407.4403 40000 -11569.123 -11569.123 -11724.648 -11724.648 300.87258 300.87258 69755.446 69755.446 -203.6947 -203.6947 Loop time of 5.66561 on 1 procs for 1000 steps with 4000 atoms Performance: 15.250 ns/day, 1.574 hours/ns, 176.504 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 | 5.5096 | 5.5096 | 5.5096 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02194 | 0.02194 | 0.02194 | 0.0 | 0.39 Output | 2.9215e-05 | 2.9215e-05 | 2.9215e-05 | 0.0 | 0.00 Modify | 0.12346 | 0.12346 | 0.12346 | 0.0 | 2.18 Other | | 0.01061 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316318 ave 316318 max 316318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316318 Ave neighs/atom = 79.0795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.059955644229, Press = 0.5772751053793 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11569.123 -11569.123 -11724.648 -11724.648 300.87258 300.87258 69755.446 69755.446 -203.6947 -203.6947 41000 -11578.562 -11578.562 -11728.022 -11728.022 289.14071 289.14071 69678.319 69678.319 641.8811 641.8811 Loop time of 5.6672 on 1 procs for 1000 steps with 4000 atoms Performance: 15.246 ns/day, 1.574 hours/ns, 176.454 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 | 5.5107 | 5.5107 | 5.5107 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021969 | 0.021969 | 0.021969 | 0.0 | 0.39 Output | 3.6007e-05 | 3.6007e-05 | 3.6007e-05 | 0.0 | 0.00 Modify | 0.12384 | 0.12384 | 0.12384 | 0.0 | 2.19 Other | | 0.01064 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 315980 ave 315980 max 315980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315980 Ave neighs/atom = 78.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.045508014135, Press = -0.244009779554025 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11578.562 -11578.562 -11728.022 -11728.022 289.14071 289.14071 69678.319 69678.319 641.8811 641.8811 42000 -11570.765 -11570.765 -11723.833 -11723.833 296.12057 296.12057 69764.751 69764.751 -253.16288 -253.16288 Loop time of 5.63983 on 1 procs for 1000 steps with 4000 atoms Performance: 15.320 ns/day, 1.567 hours/ns, 177.310 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4845 | 5.4845 | 5.4845 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021542 | 0.021542 | 0.021542 | 0.0 | 0.38 Output | 3.0768e-05 | 3.0768e-05 | 3.0768e-05 | 0.0 | 0.00 Modify | 0.12332 | 0.12332 | 0.12332 | 0.0 | 2.19 Other | | 0.01045 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316196 ave 316196 max 316196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316196 Ave neighs/atom = 79.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.994558754087, Press = 0.475527018785781 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11570.765 -11570.765 -11723.833 -11723.833 296.12057 296.12057 69764.751 69764.751 -253.16288 -253.16288 43000 -11576.801 -11576.801 -11724.118 -11724.118 284.99519 284.99519 69756.951 69756.951 -217.48552 -217.48552 Loop time of 5.64383 on 1 procs for 1000 steps with 4000 atoms Performance: 15.309 ns/day, 1.568 hours/ns, 177.185 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.488 | 5.488 | 5.488 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021733 | 0.021733 | 0.021733 | 0.0 | 0.39 Output | 3.0307e-05 | 3.0307e-05 | 3.0307e-05 | 0.0 | 0.00 Modify | 0.12361 | 0.12361 | 0.12361 | 0.0 | 2.19 Other | | 0.01046 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316032 ave 316032 max 316032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316032 Ave neighs/atom = 79.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.980715676945, Press = -1.00766181666962 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11576.801 -11576.801 -11724.118 -11724.118 284.99519 284.99519 69756.951 69756.951 -217.48552 -217.48552 44000 -11566.428 -11566.428 -11718.49 -11718.49 294.17487 294.17487 69754.472 69754.472 765.26115 765.26115 Loop time of 5.63257 on 1 procs for 1000 steps with 4000 atoms Performance: 15.339 ns/day, 1.565 hours/ns, 177.539 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4772 | 5.4772 | 5.4772 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021587 | 0.021587 | 0.021587 | 0.0 | 0.38 Output | 3.0417e-05 | 3.0417e-05 | 3.0417e-05 | 0.0 | 0.00 Modify | 0.12333 | 0.12333 | 0.12333 | 0.0 | 2.19 Other | | 0.01043 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316046 ave 316046 max 316046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316046 Ave neighs/atom = 79.0115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.01972721222, Press = -0.660933474477931 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11566.428 -11566.428 -11718.49 -11718.49 294.17487 294.17487 69754.472 69754.472 765.26115 765.26115 45000 -11573.248 -11573.248 -11723.538 -11723.538 290.74472 290.74472 69800.69 69800.69 -829.78948 -829.78948 Loop time of 5.64512 on 1 procs for 1000 steps with 4000 atoms Performance: 15.305 ns/day, 1.568 hours/ns, 177.144 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4901 | 5.4901 | 5.4901 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021421 | 0.021421 | 0.021421 | 0.0 | 0.38 Output | 2.9064e-05 | 2.9064e-05 | 2.9064e-05 | 0.0 | 0.00 Modify | 0.12311 | 0.12311 | 0.12311 | 0.0 | 2.18 Other | | 0.01044 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316176 ave 316176 max 316176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316176 Ave neighs/atom = 79.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.027959279436, Press = -0.639449708902331 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11573.248 -11573.248 -11723.538 -11723.538 290.74472 290.74472 69800.69 69800.69 -829.78948 -829.78948 46000 -11575.301 -11575.301 -11723.229 -11723.229 286.17628 286.17628 69668.138 69668.138 1632.9597 1632.9597 Loop time of 5.64425 on 1 procs for 1000 steps with 4000 atoms Performance: 15.308 ns/day, 1.568 hours/ns, 177.171 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4892 | 5.4892 | 5.4892 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02155 | 0.02155 | 0.02155 | 0.0 | 0.38 Output | 3.1388e-05 | 3.1388e-05 | 3.1388e-05 | 0.0 | 0.00 Modify | 0.12306 | 0.12306 | 0.12306 | 0.0 | 2.18 Other | | 0.01042 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 315912 ave 315912 max 315912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315912 Ave neighs/atom = 78.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.987775932686, Press = -0.594266823814276 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11575.301 -11575.301 -11723.229 -11723.229 286.17628 286.17628 69668.138 69668.138 1632.9597 1632.9597 47000 -11568.742 -11568.742 -11720.573 -11720.573 293.72722 293.72722 69751.99 69751.99 518.80593 518.80593 Loop time of 5.63615 on 1 procs for 1000 steps with 4000 atoms Performance: 15.330 ns/day, 1.566 hours/ns, 177.426 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4811 | 5.4811 | 5.4811 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021496 | 0.021496 | 0.021496 | 0.0 | 0.38 Output | 3.0658e-05 | 3.0658e-05 | 3.0658e-05 | 0.0 | 0.00 Modify | 0.12311 | 0.12311 | 0.12311 | 0.0 | 2.18 Other | | 0.01039 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316272 ave 316272 max 316272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316272 Ave neighs/atom = 79.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.984985396044, Press = 0.771266782294073 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal Potal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11612.986 -11612.986 -11743.011 -11743.011 251.54237 251.54237 69621.449 69621.449 -784.65916 -784.65916 48000 -11617.411 -11617.411 -11749.266 -11749.266 255.0822 255.0822 69543.846 69543.846 -288.00726 -288.00726 Loop time of 5.52201 on 1 procs for 1000 steps with 4000 atoms Performance: 15.646 ns/day, 1.534 hours/ns, 181.093 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 | 5.3686 | 5.3686 | 5.3686 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021219 | 0.021219 | 0.021219 | 0.0 | 0.38 Output | 3.3463e-05 | 3.3463e-05 | 3.3463e-05 | 0.0 | 0.00 Modify | 0.12179 | 0.12179 | 0.12179 | 0.0 | 2.21 Other | | 0.01037 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 315984 ave 315984 max 315984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315984 Ave neighs/atom = 78.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.002186838054, Press = -0.230952288386486 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11617.411 -11617.411 -11749.266 -11749.266 255.0822 255.0822 69543.846 69543.846 -288.00726 -288.00726 49000 -11613.107 -11613.107 -11742.644 -11742.644 250.59876 250.59876 69579.455 69579.455 44.484 44.484 Loop time of 5.49073 on 1 procs for 1000 steps with 4000 atoms Performance: 15.736 ns/day, 1.525 hours/ns, 182.125 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 | 5.3375 | 5.3375 | 5.3375 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021296 | 0.021296 | 0.021296 | 0.0 | 0.39 Output | 3.0357e-05 | 3.0357e-05 | 3.0357e-05 | 0.0 | 0.00 Modify | 0.12159 | 0.12159 | 0.12159 | 0.0 | 2.21 Other | | 0.01032 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 315904 ave 315904 max 315904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315904 Ave neighs/atom = 78.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.990455674131, Press = 0.557104267280164 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11613.107 -11613.107 -11742.644 -11742.644 250.59876 250.59876 69579.455 69579.455 44.484 44.484 50000 -11617.496 -11617.496 -11745.52 -11745.52 247.66996 247.66996 69637.483 69637.483 -1456.5917 -1456.5917 Loop time of 5.50628 on 1 procs for 1000 steps with 4000 atoms Performance: 15.691 ns/day, 1.530 hours/ns, 181.611 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 | 5.353 | 5.353 | 5.353 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021268 | 0.021268 | 0.021268 | 0.0 | 0.39 Output | 4.1348e-05 | 4.1348e-05 | 4.1348e-05 | 0.0 | 0.00 Modify | 0.12163 | 0.12163 | 0.12163 | 0.0 | 2.21 Other | | 0.01032 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 315916 ave 315916 max 315916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315916 Ave neighs/atom = 78.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.956719674981, Press = 1.46258950646003 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11617.496 -11617.496 -11745.52 -11745.52 247.66996 247.66996 69637.483 69637.483 -1456.5917 -1456.5917 51000 -11611.522 -11611.522 -11743.286 -11743.286 254.90523 254.90523 69521.3 69521.3 1000.4947 1000.4947 Loop time of 5.46816 on 1 procs for 1000 steps with 4000 atoms Performance: 15.801 ns/day, 1.519 hours/ns, 182.877 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3149 | 5.3149 | 5.3149 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021203 | 0.021203 | 0.021203 | 0.0 | 0.39 Output | 3.203e-05 | 3.203e-05 | 3.203e-05 | 0.0 | 0.00 Modify | 0.12166 | 0.12166 | 0.12166 | 0.0 | 2.22 Other | | 0.01033 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 315744 ave 315744 max 315744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315744 Ave neighs/atom = 78.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.946789132163, Press = 1.40008560500525 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11611.522 -11611.522 -11743.286 -11743.286 254.90523 254.90523 69521.3 69521.3 1000.4947 1000.4947 52000 -11617.122 -11617.122 -11745.78 -11745.78 248.89869 248.89869 69519.989 69519.989 647.80893 647.80893 Loop time of 5.50808 on 1 procs for 1000 steps with 4000 atoms Performance: 15.686 ns/day, 1.530 hours/ns, 181.551 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3539 | 5.3539 | 5.3539 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021378 | 0.021378 | 0.021378 | 0.0 | 0.39 Output | 3.4214e-05 | 3.4214e-05 | 3.4214e-05 | 0.0 | 0.00 Modify | 0.12246 | 0.12246 | 0.12246 | 0.0 | 2.22 Other | | 0.0103 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316100 ave 316100 max 316100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316100 Ave neighs/atom = 79.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.909496978585, Press = 0.465924327098148 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11617.122 -11617.122 -11745.78 -11745.78 248.89869 248.89869 69519.989 69519.989 647.80893 647.80893 53000 -11612.994 -11612.994 -11743.705 -11743.705 252.86819 252.86819 69534.488 69534.488 645.14712 645.14712 Loop time of 5.50385 on 1 procs for 1000 steps with 4000 atoms Performance: 15.698 ns/day, 1.529 hours/ns, 181.691 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3505 | 5.3505 | 5.3505 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021302 | 0.021302 | 0.021302 | 0.0 | 0.39 Output | 3.1209e-05 | 3.1209e-05 | 3.1209e-05 | 0.0 | 0.00 Modify | 0.12168 | 0.12168 | 0.12168 | 0.0 | 2.21 Other | | 0.01033 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 315982 ave 315982 max 315982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315982 Ave neighs/atom = 78.9955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.919158542532, Press = 0.448757873324754 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -11612.994 -11612.994 -11743.705 -11743.705 252.86819 252.86819 69534.488 69534.488 645.14712 645.14712 54000 -11613.014 -11613.014 -11746.409 -11746.409 258.06309 258.06309 69554.27 69554.27 12.560628 12.560628 Loop time of 5.51167 on 1 procs for 1000 steps with 4000 atoms Performance: 15.676 ns/day, 1.531 hours/ns, 181.433 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3581 | 5.3581 | 5.3581 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021224 | 0.021224 | 0.021224 | 0.0 | 0.39 Output | 3.0868e-05 | 3.0868e-05 | 3.0868e-05 | 0.0 | 0.00 Modify | 0.12194 | 0.12194 | 0.12194 | 0.0 | 2.21 Other | | 0.01033 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316108 ave 316108 max 316108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316108 Ave neighs/atom = 79.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.950482087478, Press = -0.29150265328974 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -11613.014 -11613.014 -11746.409 -11746.409 258.06309 258.06309 69554.27 69554.27 12.560628 12.560628 55000 -11613.45 -11613.45 -11741.891 -11741.891 248.4765 248.4765 69563.18 69563.18 359.95443 359.95443 Loop time of 5.5132 on 1 procs for 1000 steps with 4000 atoms Performance: 15.671 ns/day, 1.531 hours/ns, 181.383 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3598 | 5.3598 | 5.3598 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021334 | 0.021334 | 0.021334 | 0.0 | 0.39 Output | 3.179e-05 | 3.179e-05 | 3.179e-05 | 0.0 | 0.00 Modify | 0.12166 | 0.12166 | 0.12166 | 0.0 | 2.21 Other | | 0.01036 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 315996 ave 315996 max 315996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315996 Ave neighs/atom = 78.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.960798229286, Press = 0.933079254383962 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -11613.45 -11613.45 -11741.891 -11741.891 248.4765 248.4765 69563.18 69563.18 359.95443 359.95443 56000 -11611.26 -11611.26 -11741.971 -11741.971 252.86937 252.86937 69526.587 69526.587 1086.0063 1086.0063 Loop time of 5.52257 on 1 procs for 1000 steps with 4000 atoms Performance: 15.645 ns/day, 1.534 hours/ns, 181.075 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.369 | 5.369 | 5.369 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021325 | 0.021325 | 0.021325 | 0.0 | 0.39 Output | 3.178e-05 | 3.178e-05 | 3.178e-05 | 0.0 | 0.00 Modify | 0.12185 | 0.12185 | 0.12185 | 0.0 | 2.21 Other | | 0.01035 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 315972 ave 315972 max 315972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315972 Ave neighs/atom = 78.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.981306990788, Press = 0.535701063311053 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -11611.26 -11611.26 -11741.971 -11741.971 252.86937 252.86937 69526.587 69526.587 1086.0063 1086.0063 57000 -11611.581 -11611.581 -11742.659 -11742.659 253.57904 253.57904 69595.23 69595.23 -179.26671 -179.26671 Loop time of 5.48526 on 1 procs for 1000 steps with 4000 atoms Performance: 15.751 ns/day, 1.524 hours/ns, 182.307 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.332 | 5.332 | 5.332 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021211 | 0.021211 | 0.021211 | 0.0 | 0.39 Output | 3.4044e-05 | 3.4044e-05 | 3.4044e-05 | 0.0 | 0.00 Modify | 0.12165 | 0.12165 | 0.12165 | 0.0 | 2.22 Other | | 0.01031 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316144 ave 316144 max 316144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316144 Ave neighs/atom = 79.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.984864633609, Press = 0.207941395504984 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -11611.581 -11611.581 -11742.659 -11742.659 253.57904 253.57904 69595.23 69595.23 -179.26671 -179.26671 58000 -11614.411 -11614.411 -11743.403 -11743.403 249.54464 249.54464 69565.177 69565.177 188.2726 188.2726 Loop time of 5.52602 on 1 procs for 1000 steps with 4000 atoms Performance: 15.635 ns/day, 1.535 hours/ns, 180.962 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3724 | 5.3724 | 5.3724 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021302 | 0.021302 | 0.021302 | 0.0 | 0.39 Output | 3.7821e-05 | 3.7821e-05 | 3.7821e-05 | 0.0 | 0.00 Modify | 0.12195 | 0.12195 | 0.12195 | 0.0 | 2.21 Other | | 0.01034 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316116 ave 316116 max 316116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316116 Ave neighs/atom = 79.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.976324933783, Press = 0.273187407297827 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -11614.411 -11614.411 -11743.403 -11743.403 249.54464 249.54464 69565.177 69565.177 188.2726 188.2726 59000 -11608.438 -11608.438 -11742.802 -11742.802 259.93554 259.93554 69663.395 69663.395 -1341.0904 -1341.0904 Loop time of 5.5364 on 1 procs for 1000 steps with 4000 atoms Performance: 15.606 ns/day, 1.538 hours/ns, 180.623 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3826 | 5.3826 | 5.3826 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021357 | 0.021357 | 0.021357 | 0.0 | 0.39 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.12202 | 0.12202 | 0.12202 | 0.0 | 2.20 Other | | 0.01036 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 316000 ave 316000 max 316000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316000 Ave neighs/atom = 79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.992113505919, Press = 0.677455234608601 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -11608.438 -11608.438 -11742.802 -11742.802 259.93554 259.93554 69663.395 69663.395 -1341.0904 -1341.0904 60000 -11614.562 -11614.562 -11743.191 -11743.191 248.84262 248.84262 69621.174 69621.174 -845.37829 -845.37829 Loop time of 5.53318 on 1 procs for 1000 steps with 4000 atoms Performance: 15.615 ns/day, 1.537 hours/ns, 180.728 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3797 | 5.3797 | 5.3797 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021346 | 0.021346 | 0.021346 | 0.0 | 0.39 Output | 3.0758e-05 | 3.0758e-05 | 3.0758e-05 | 0.0 | 0.00 Modify | 0.12176 | 0.12176 | 0.12176 | 0.0 | 2.20 Other | | 0.01036 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 315906 ave 315906 max 315906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315906 Ave neighs/atom = 78.9765 Neighbor list builds = 0 Dangerous builds = 0 69569.2922873012 LAMMPS calculation completed