LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.2 35.2 35.2) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43614.2089526979 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_937008984446_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43614.209 43614.209 4217.3699 4217.3699 1000 -17442.497 -17442.497 -17623.355 -17623.355 349.88251 349.88251 44211.9 44211.9 -983.54614 -983.54614 Loop time of 54.0468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.599 ns/day, 15.013 hours/ns, 18.502 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 | 53.895 | 53.895 | 53.895 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021903 | 0.021903 | 0.021903 | 0.0 | 0.04 Output | 0.00015532 | 0.00015532 | 0.00015532 | 0.0 | 0.00 Modify | 0.11859 | 0.11859 | 0.11859 | 0.0 | 0.22 Other | | 0.01064 | | | 0.02 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: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17442.497 -17442.497 -17623.355 -17623.355 349.88251 349.88251 44211.9 44211.9 -983.54614 -983.54614 2000 -17454.853 -17454.853 -17624.94 -17624.94 329.04539 329.04539 44210.82 44210.82 -1159.3965 -1159.3965 Loop time of 60.8312 on 1 procs for 1000 steps with 4000 atoms Performance: 1.420 ns/day, 16.898 hours/ns, 16.439 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 | 60.681 | 60.681 | 60.681 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021699 | 0.021699 | 0.021699 | 0.0 | 0.04 Output | 5.0124e-05 | 5.0124e-05 | 5.0124e-05 | 0.0 | 0.00 Modify | 0.11766 | 0.11766 | 0.11766 | 0.0 | 0.19 Other | | 0.01045 | | | 0.02 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: 315116 ave 315116 max 315116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315116 Ave neighs/atom = 78.779 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17454.853 -17454.853 -17624.94 -17624.94 329.04539 329.04539 44210.82 44210.82 -1159.3965 -1159.3965 3000 -17452.75 -17452.75 -17626.064 -17626.064 335.28795 335.28795 44178.664 44178.664 79.059418 79.059418 Loop time of 61.0995 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.972 hours/ns, 16.367 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 | 60.95 | 60.95 | 60.95 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021721 | 0.021721 | 0.021721 | 0.0 | 0.04 Output | 5.2499e-05 | 5.2499e-05 | 5.2499e-05 | 0.0 | 0.00 Modify | 0.1174 | 0.1174 | 0.1174 | 0.0 | 0.19 Other | | 0.01042 | | | 0.02 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: 314838 ave 314838 max 314838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314838 Ave neighs/atom = 78.7095 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17452.75 -17452.75 -17626.064 -17626.064 335.28795 335.28795 44178.664 44178.664 79.059418 79.059418 4000 -17450.317 -17450.317 -17625.812 -17625.812 339.5061 339.5061 44165.606 44165.606 680.77012 680.77012 Loop time of 61.1234 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.979 hours/ns, 16.360 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 | 60.974 | 60.974 | 60.974 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021628 | 0.021628 | 0.021628 | 0.0 | 0.04 Output | 5.2638e-05 | 5.2638e-05 | 5.2638e-05 | 0.0 | 0.00 Modify | 0.11744 | 0.11744 | 0.11744 | 0.0 | 0.19 Other | | 0.0104 | | | 0.02 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: 314988 ave 314988 max 314988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314988 Ave neighs/atom = 78.747 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17450.317 -17450.317 -17625.812 -17625.812 339.5061 339.5061 44165.606 44165.606 680.77012 680.77012 5000 -17454.472 -17454.472 -17625.756 -17625.756 331.3591 331.3591 44207.832 44207.832 -1161.9893 -1161.9893 Loop time of 61.225 on 1 procs for 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.007 hours/ns, 16.333 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 | 61.075 | 61.075 | 61.075 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021607 | 0.021607 | 0.021607 | 0.0 | 0.04 Output | 4.0175e-05 | 4.0175e-05 | 4.0175e-05 | 0.0 | 0.00 Modify | 0.11788 | 0.11788 | 0.11788 | 0.0 | 0.19 Other | | 0.01039 | | | 0.02 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: 314882 ave 314882 max 314882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314882 Ave neighs/atom = 78.7205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.274628507784, Press = -464.243043826323 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17454.472 -17454.472 -17625.756 -17625.756 331.3591 331.3591 44207.832 44207.832 -1161.9893 -1161.9893 6000 -17448.875 -17448.875 -17621.029 -17621.029 333.04259 333.04259 44230.04 44230.04 -1611.1631 -1611.1631 Loop time of 61.3438 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.040 hours/ns, 16.302 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 | 61.19 | 61.19 | 61.19 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021591 | 0.021591 | 0.021591 | 0.0 | 0.04 Output | 4.2099e-05 | 4.2099e-05 | 4.2099e-05 | 0.0 | 0.00 Modify | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.20 Other | | 0.01042 | | | 0.02 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: 314992 ave 314992 max 314992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314992 Ave neighs/atom = 78.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.653857874214, Press = 15.5956684044133 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17448.875 -17448.875 -17621.029 -17621.029 333.04259 333.04259 44230.04 44230.04 -1611.1631 -1611.1631 7000 -17455.4 -17455.4 -17626.908 -17626.908 331.79456 331.79456 44148.233 44148.233 1279.3805 1279.3805 Loop time of 61.2206 on 1 procs for 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.006 hours/ns, 16.334 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 | 61.067 | 61.067 | 61.067 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021502 | 0.021502 | 0.021502 | 0.0 | 0.04 Output | 4.1929e-05 | 4.1929e-05 | 4.1929e-05 | 0.0 | 0.00 Modify | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.20 Other | | 0.01044 | | | 0.02 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: 314886 ave 314886 max 314886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314886 Ave neighs/atom = 78.7215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.994112234073, Press = 26.705385080582 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17455.4 -17455.4 -17626.908 -17626.908 331.79456 331.79456 44148.233 44148.233 1279.3805 1279.3805 8000 -17451.131 -17451.131 -17622.705 -17622.705 331.92118 331.92118 44136.743 44136.743 2182.5373 2182.5373 Loop time of 61.2873 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.024 hours/ns, 16.317 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 | 61.134 | 61.134 | 61.134 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021696 | 0.021696 | 0.021696 | 0.0 | 0.04 Output | 4.1347e-05 | 4.1347e-05 | 4.1347e-05 | 0.0 | 0.00 Modify | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.20 Other | | 0.0104 | | | 0.02 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: 314984 ave 314984 max 314984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314984 Ave neighs/atom = 78.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.95461140763, Press = -9.09518510633292 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17451.131 -17451.131 -17622.705 -17622.705 331.92118 331.92118 44136.743 44136.743 2182.5373 2182.5373 9000 -17452.176 -17452.176 -17624.723 -17624.723 333.80397 333.80397 44202.57 44202.57 -802.59957 -802.59957 Loop time of 61.5025 on 1 procs for 1000 steps with 4000 atoms Performance: 1.405 ns/day, 17.084 hours/ns, 16.260 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.349 | 61.349 | 61.349 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021673 | 0.021673 | 0.021673 | 0.0 | 0.04 Output | 4.1288e-05 | 4.1288e-05 | 4.1288e-05 | 0.0 | 0.00 Modify | 0.12108 | 0.12108 | 0.12108 | 0.0 | 0.20 Other | | 0.01035 | | | 0.02 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: 315244 ave 315244 max 315244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315244 Ave neighs/atom = 78.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.782196050723, Press = -12.2812597530686 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17452.176 -17452.176 -17624.723 -17624.723 333.80397 333.80397 44202.57 44202.57 -802.59957 -802.59957 10000 -17454.959 -17454.959 -17624.035 -17624.035 327.08992 327.08992 44209.855 44209.855 -1103.0952 -1103.0952 Loop time of 61.4573 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.071 hours/ns, 16.271 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.304 | 61.304 | 61.304 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021681 | 0.021681 | 0.021681 | 0.0 | 0.04 Output | 4.6798e-05 | 4.6798e-05 | 4.6798e-05 | 0.0 | 0.00 Modify | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.20 Other | | 0.01041 | | | 0.02 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: 314994 ave 314994 max 314994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314994 Ave neighs/atom = 78.7485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.163189021033, Press = -0.762226996008905 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17454.959 -17454.959 -17624.035 -17624.035 327.08992 327.08992 44209.855 44209.855 -1103.0952 -1103.0952 11000 -17451.652 -17451.652 -17623.679 -17623.679 332.79628 332.79628 44184.747 44184.747 -16.440118 -16.440118 Loop time of 61.3764 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.049 hours/ns, 16.293 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 | 61.223 | 61.223 | 61.223 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021583 | 0.021583 | 0.021583 | 0.0 | 0.04 Output | 4.2921e-05 | 4.2921e-05 | 4.2921e-05 | 0.0 | 0.00 Modify | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.20 Other | | 0.01042 | | | 0.02 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: 314924 ave 314924 max 314924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314924 Ave neighs/atom = 78.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.166011379421, Press = 5.32528330866833 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17451.652 -17451.652 -17623.679 -17623.679 332.79628 332.79628 44184.747 44184.747 -16.440118 -16.440118 12000 -17457.988 -17457.988 -17626.398 -17626.398 325.80052 325.80052 44130.548 44130.548 1830.6418 1830.6418 Loop time of 61.4498 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.069 hours/ns, 16.273 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 | 61.296 | 61.296 | 61.296 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021723 | 0.021723 | 0.021723 | 0.0 | 0.04 Output | 4.1197e-05 | 4.1197e-05 | 4.1197e-05 | 0.0 | 0.00 Modify | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.20 Other | | 0.01046 | | | 0.02 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: 314942 ave 314942 max 314942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314942 Ave neighs/atom = 78.7355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.806810847779, Press = 0.821050947758404 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17457.988 -17457.988 -17626.398 -17626.398 325.80052 325.80052 44130.548 44130.548 1830.6418 1830.6418 13000 -17451.178 -17451.178 -17622.959 -17622.959 332.32255 332.32255 44180.052 44180.052 332.47228 332.47228 Loop time of 61.5049 on 1 procs for 1000 steps with 4000 atoms Performance: 1.405 ns/day, 17.085 hours/ns, 16.259 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 | 61.352 | 61.352 | 61.352 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021709 | 0.021709 | 0.021709 | 0.0 | 0.04 Output | 4.1427e-05 | 4.1427e-05 | 4.1427e-05 | 0.0 | 0.00 Modify | 0.12124 | 0.12124 | 0.12124 | 0.0 | 0.20 Other | | 0.01044 | | | 0.02 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: 315002 ave 315002 max 315002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315002 Ave neighs/atom = 78.7505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.673971570107, Press = -7.87158214491706 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17451.178 -17451.178 -17622.959 -17622.959 332.32255 332.32255 44180.052 44180.052 332.47228 332.47228 14000 -17452.778 -17452.778 -17622.731 -17622.731 328.78634 328.78634 44244.326 44244.326 -2423.4509 -2423.4509 Loop time of 61.4457 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.068 hours/ns, 16.275 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 | 61.292 | 61.292 | 61.292 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021804 | 0.021804 | 0.021804 | 0.0 | 0.04 Output | 7.0863e-05 | 7.0863e-05 | 7.0863e-05 | 0.0 | 0.00 Modify | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.20 Other | | 0.01043 | | | 0.02 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: 314860 ave 314860 max 314860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314860 Ave neighs/atom = 78.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.616236252105, Press = -2.57578560596373 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17452.778 -17452.778 -17622.731 -17622.731 328.78634 328.78634 44244.326 44244.326 -2423.4509 -2423.4509 15000 -17454.422 -17454.422 -17627.873 -17627.873 335.55306 335.55306 44183.783 44183.783 -295.00288 -295.00288 Loop time of 61.4441 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.068 hours/ns, 16.275 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 | 61.291 | 61.291 | 61.291 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02164 | 0.02164 | 0.02164 | 0.0 | 0.04 Output | 6.7566e-05 | 6.7566e-05 | 6.7566e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.20 Other | | 0.01041 | | | 0.02 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: 314898 ave 314898 max 314898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314898 Ave neighs/atom = 78.7245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.730609373269, Press = 6.9383523810164 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17454.422 -17454.422 -17627.873 -17627.873 335.55306 335.55306 44183.783 44183.783 -295.00288 -295.00288 16000 -17451.576 -17451.576 -17624.96 -17624.96 335.4236 335.4236 44134.317 44134.317 2077.1481 2077.1481 Loop time of 61.428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.407 ns/day, 17.063 hours/ns, 16.279 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 | 61.275 | 61.275 | 61.275 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021625 | 0.021625 | 0.021625 | 0.0 | 0.04 Output | 4.1337e-05 | 4.1337e-05 | 4.1337e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.20 Other | | 0.01038 | | | 0.02 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: 314912 ave 314912 max 314912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314912 Ave neighs/atom = 78.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.761830060009, Press = -0.446093125447289 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17451.576 -17451.576 -17624.96 -17624.96 335.4236 335.4236 44134.317 44134.317 2077.1481 2077.1481 17000 -17455.684 -17455.684 -17626.777 -17626.777 330.99062 330.99062 44175.663 44175.663 43.242386 43.242386 Loop time of 61.6477 on 1 procs for 1000 steps with 4000 atoms Performance: 1.402 ns/day, 17.124 hours/ns, 16.221 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 | 61.494 | 61.494 | 61.494 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021658 | 0.021658 | 0.021658 | 0.0 | 0.04 Output | 4.28e-05 | 4.28e-05 | 4.28e-05 | 0.0 | 0.00 Modify | 0.12148 | 0.12148 | 0.12148 | 0.0 | 0.20 Other | | 0.01043 | | | 0.02 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: 315056 ave 315056 max 315056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315056 Ave neighs/atom = 78.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.783590398286, Press = -4.18899457231176 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17455.684 -17455.684 -17626.777 -17626.777 330.99062 330.99062 44175.663 44175.663 43.242386 43.242386 18000 -17451.146 -17451.146 -17625.037 -17625.037 336.40442 336.40442 44216.213 44216.213 -1459.8666 -1459.8666 Loop time of 61.5958 on 1 procs for 1000 steps with 4000 atoms Performance: 1.403 ns/day, 17.110 hours/ns, 16.235 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 | 61.442 | 61.442 | 61.442 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021726 | 0.021726 | 0.021726 | 0.0 | 0.04 Output | 4.258e-05 | 4.258e-05 | 4.258e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.20 Other | | 0.01037 | | | 0.02 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: 314914 ave 314914 max 314914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314914 Ave neighs/atom = 78.7285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.762929740662, Press = -1.10660536082544 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17451.146 -17451.146 -17625.037 -17625.037 336.40442 336.40442 44216.213 44216.213 -1459.8666 -1459.8666 19000 -17451.807 -17451.807 -17625.906 -17625.906 336.80699 336.80699 44180.637 44180.637 3.3519738 3.3519738 Loop time of 61.596 on 1 procs for 1000 steps with 4000 atoms Performance: 1.403 ns/day, 17.110 hours/ns, 16.235 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 | 61.443 | 61.443 | 61.443 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021634 | 0.021634 | 0.021634 | 0.0 | 0.04 Output | 3.5076e-05 | 3.5076e-05 | 3.5076e-05 | 0.0 | 0.00 Modify | 0.12136 | 0.12136 | 0.12136 | 0.0 | 0.20 Other | | 0.01037 | | | 0.02 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: 314992 ave 314992 max 314992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314992 Ave neighs/atom = 78.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.953052331777, Press = 2.31760427875674 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17451.807 -17451.807 -17625.906 -17625.906 336.80699 336.80699 44180.637 44180.637 3.3519738 3.3519738 20000 -17448.566 -17448.566 -17623.966 -17623.966 339.32299 339.32299 44101.078 44101.078 3529.4725 3529.4725 Loop time of 61.6188 on 1 procs for 1000 steps with 4000 atoms Performance: 1.402 ns/day, 17.116 hours/ns, 16.229 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 | 61.465 | 61.465 | 61.465 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021646 | 0.021646 | 0.021646 | 0.0 | 0.04 Output | 3.9194e-05 | 3.9194e-05 | 3.9194e-05 | 0.0 | 0.00 Modify | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.20 Other | | 0.01034 | | | 0.02 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: 314864 ave 314864 max 314864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314864 Ave neighs/atom = 78.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.978658022505, Press = -0.309210193539793 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17448.566 -17448.566 -17623.966 -17623.966 339.32299 339.32299 44101.078 44101.078 3529.4725 3529.4725 21000 -17453.825 -17453.825 -17625.836 -17625.836 332.76651 332.76651 44186.292 44186.292 -200.15374 -200.15374 Loop time of 61.8057 on 1 procs for 1000 steps with 4000 atoms Performance: 1.398 ns/day, 17.168 hours/ns, 16.180 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 | 61.652 | 61.652 | 61.652 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021666 | 0.021666 | 0.021666 | 0.0 | 0.04 Output | 3.8542e-05 | 3.8542e-05 | 3.8542e-05 | 0.0 | 0.00 Modify | 0.12148 | 0.12148 | 0.12148 | 0.0 | 0.20 Other | | 0.01039 | | | 0.02 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: 315150 ave 315150 max 315150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315150 Ave neighs/atom = 78.7875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.154488981517, Press = -6.74643961208906 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17453.825 -17453.825 -17625.836 -17625.836 332.76651 332.76651 44186.292 44186.292 -200.15374 -200.15374 22000 -17450.344 -17450.344 -17621.566 -17621.566 331.23978 331.23978 44242.681 44242.681 -2111.779 -2111.779 Loop time of 61.7325 on 1 procs for 1000 steps with 4000 atoms Performance: 1.400 ns/day, 17.148 hours/ns, 16.199 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 | 61.579 | 61.579 | 61.579 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021638 | 0.021638 | 0.021638 | 0.0 | 0.04 Output | 4.2269e-05 | 4.2269e-05 | 4.2269e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.20 Other | | 0.01034 | | | 0.02 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: 315032 ave 315032 max 315032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315032 Ave neighs/atom = 78.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.188398085145, Press = -0.446797282304639 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17450.344 -17450.344 -17621.566 -17621.566 331.23978 331.23978 44242.681 44242.681 -2111.779 -2111.779 23000 -17453.538 -17453.538 -17624.605 -17624.605 330.94034 330.94034 44179.848 44179.848 33.740959 33.740959 Loop time of 61.6999 on 1 procs for 1000 steps with 4000 atoms Performance: 1.400 ns/day, 17.139 hours/ns, 16.207 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 | 61.546 | 61.546 | 61.546 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021706 | 0.021706 | 0.021706 | 0.0 | 0.04 Output | 3.8773e-05 | 3.8773e-05 | 3.8773e-05 | 0.0 | 0.00 Modify | 0.12131 | 0.12131 | 0.12131 | 0.0 | 0.20 Other | | 0.01039 | | | 0.02 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: 314864 ave 314864 max 314864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314864 Ave neighs/atom = 78.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.131943502428, Press = 3.48662474869941 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17453.538 -17453.538 -17624.605 -17624.605 330.94034 330.94034 44179.848 44179.848 33.740959 33.740959 24000 -17452.746 -17452.746 -17624.083 -17624.083 331.46387 331.46387 44148.72 44148.72 1468.0703 1468.0703 Loop time of 61.7511 on 1 procs for 1000 steps with 4000 atoms Performance: 1.399 ns/day, 17.153 hours/ns, 16.194 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 | 61.598 | 61.598 | 61.598 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021651 | 0.021651 | 0.021651 | 0.0 | 0.04 Output | 3.9795e-05 | 3.9795e-05 | 3.9795e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.20 Other | | 0.01037 | | | 0.02 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: 314894 ave 314894 max 314894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314894 Ave neighs/atom = 78.7235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.17197981526, Press = -5.64273275671538 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17475.217 -17475.217 -17636.985 -17636.985 312.95217 312.95217 44174.619 44174.619 -1337.8014 -1337.8014 25000 -17474.394 -17474.394 -17634.45 -17634.45 309.63964 309.63964 44166.942 44166.942 -688.21605 -688.21605 Loop time of 61.5036 on 1 procs for 1000 steps with 4000 atoms Performance: 1.405 ns/day, 17.084 hours/ns, 16.259 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 | 61.349 | 61.349 | 61.349 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022047 | 0.022047 | 0.022047 | 0.0 | 0.04 Output | 4.3962e-05 | 4.3962e-05 | 4.3962e-05 | 0.0 | 0.00 Modify | 0.12188 | 0.12188 | 0.12188 | 0.0 | 0.20 Other | | 0.01054 | | | 0.02 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: 314762 ave 314762 max 314762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314762 Ave neighs/atom = 78.6905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.232525681447, Press = -2.79765440803093 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17474.394 -17474.394 -17634.45 -17634.45 309.63964 309.63964 44166.942 44166.942 -688.21605 -688.21605 26000 -17471.806 -17471.806 -17633.091 -17633.091 312.01802 312.01802 44175.245 44175.245 -836.30834 -836.30834 Loop time of 61.4584 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.072 hours/ns, 16.271 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.304 | 61.304 | 61.304 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022047 | 0.022047 | 0.022047 | 0.0 | 0.04 Output | 5.1497e-05 | 5.1497e-05 | 5.1497e-05 | 0.0 | 0.00 Modify | 0.12194 | 0.12194 | 0.12194 | 0.0 | 0.20 Other | | 0.01053 | | | 0.02 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: 314726 ave 314726 max 314726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314726 Ave neighs/atom = 78.6815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.144638429188, Press = -2.0753501608762 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17471.806 -17471.806 -17633.091 -17633.091 312.01802 312.01802 44175.245 44175.245 -836.30834 -836.30834 27000 -17479.42 -17479.42 -17639.991 -17639.991 310.63561 310.63561 44165.515 44165.515 -1309.4459 -1309.4459 Loop time of 61.4057 on 1 procs for 1000 steps with 4000 atoms Performance: 1.407 ns/day, 17.057 hours/ns, 16.285 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 | 61.251 | 61.251 | 61.251 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022325 | 0.022325 | 0.022325 | 0.0 | 0.04 Output | 4.5295e-05 | 4.5295e-05 | 4.5295e-05 | 0.0 | 0.00 Modify | 0.12189 | 0.12189 | 0.12189 | 0.0 | 0.20 Other | | 0.01053 | | | 0.02 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: 314786 ave 314786 max 314786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314786 Ave neighs/atom = 78.6965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.099684890201, Press = -1.78867520702216 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17479.42 -17479.42 -17639.991 -17639.991 310.63561 310.63561 44165.515 44165.515 -1309.4459 -1309.4459 28000 -17472.454 -17472.454 -17632.546 -17632.546 309.70972 309.70972 44194.904 44194.904 -1662.6614 -1662.6614 Loop time of 61.4454 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.068 hours/ns, 16.275 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 | 61.291 | 61.291 | 61.291 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022133 | 0.022133 | 0.022133 | 0.0 | 0.04 Output | 4.7108e-05 | 4.7108e-05 | 4.7108e-05 | 0.0 | 0.00 Modify | 0.12192 | 0.12192 | 0.12192 | 0.0 | 0.20 Other | | 0.01054 | | | 0.02 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: 314682 ave 314682 max 314682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314682 Ave neighs/atom = 78.6705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.045405241559, Press = -1.75152398448299 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17472.454 -17472.454 -17632.546 -17632.546 309.70972 309.70972 44194.904 44194.904 -1662.6614 -1662.6614 29000 -17474.064 -17474.064 -17635.047 -17635.047 311.43223 311.43223 44224.882 44224.882 -3183.1806 -3183.1806 Loop time of 61.4993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.405 ns/day, 17.083 hours/ns, 16.260 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.345 | 61.345 | 61.345 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022004 | 0.022004 | 0.022004 | 0.0 | 0.04 Output | 4.4794e-05 | 4.4794e-05 | 4.4794e-05 | 0.0 | 0.00 Modify | 0.12185 | 0.12185 | 0.12185 | 0.0 | 0.20 Other | | 0.01056 | | | 0.02 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: 314684 ave 314684 max 314684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314684 Ave neighs/atom = 78.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.014974771676, Press = -1.00851987153216 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17474.064 -17474.064 -17635.047 -17635.047 311.43223 311.43223 44224.882 44224.882 -3183.1806 -3183.1806 30000 -17466.969 -17466.969 -17631.169 -17631.169 317.65476 317.65476 44228.273 44228.273 -2824.6366 -2824.6366 Loop time of 61.5801 on 1 procs for 1000 steps with 4000 atoms Performance: 1.403 ns/day, 17.106 hours/ns, 16.239 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 | 61.426 | 61.426 | 61.426 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022008 | 0.022008 | 0.022008 | 0.0 | 0.04 Output | 4.4633e-05 | 4.4633e-05 | 4.4633e-05 | 0.0 | 0.00 Modify | 0.12185 | 0.12185 | 0.12185 | 0.0 | 0.20 Other | | 0.01051 | | | 0.02 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: 314658 ave 314658 max 314658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314658 Ave neighs/atom = 78.6645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.086099409344, Press = 0.684961724186544 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17466.969 -17466.969 -17631.169 -17631.169 317.65476 317.65476 44228.273 44228.273 -2824.6366 -2824.6366 31000 -17474.174 -17474.174 -17635.075 -17635.075 311.27507 311.27507 44164.631 44164.631 -636.83219 -636.83219 Loop time of 61.5805 on 1 procs for 1000 steps with 4000 atoms Performance: 1.403 ns/day, 17.106 hours/ns, 16.239 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 | 61.426 | 61.426 | 61.426 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021884 | 0.021884 | 0.021884 | 0.0 | 0.04 Output | 4.5406e-05 | 4.5406e-05 | 4.5406e-05 | 0.0 | 0.00 Modify | 0.12185 | 0.12185 | 0.12185 | 0.0 | | | 0.01071 | | | 0.02 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: 314786 ave 314786 max 314786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314786 Ave neighs/atom = 78.6965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.029611839425, Press = 1.20160315764085 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17494.841 -17494.841 -17646.732 -17646.732 293.84252 293.84252 44151.533 44151.533 -1613.2045 -1613.2045 32000 -17490.571 -17490.571 -17644.398 -17644.398 297.58856 297.58856 44161.758 44161.758 -1750.771 -1750.771 Loop time of 61.022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.951 hours/ns, 16.388 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 | 60.868 | 60.868 | 60.868 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021781 | 0.021781 | 0.021781 | 0.0 | 0.04 Output | 5.0535e-05 | 5.0535e-05 | 5.0535e-05 | 0.0 | 0.00 Modify | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.20 Other | | 0.01068 | | | 0.02 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: 314578 ave 314578 max 314578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314578 Ave neighs/atom = 78.6445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.050527755233, Press = -0.41204655340609 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17490.571 -17490.571 -17644.398 -17644.398 297.58856 297.58856 44161.758 44161.758 -1750.771 -1750.771 33000 -17493.92 -17493.92 -17645.573 -17645.573 293.38418 293.38418 44149.46 44149.46 -1486.9182 -1486.9182 Loop time of 61.146 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.985 hours/ns, 16.354 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 | 60.992 | 60.992 | 60.992 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021677 | 0.021677 | 0.021677 | 0.0 | 0.04 Output | 4.804e-05 | 4.804e-05 | 4.804e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.20 Other | | 0.0107 | | | 0.02 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: 314566 ave 314566 max 314566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314566 Ave neighs/atom = 78.6415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.125822551696, Press = -0.93441554057226 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17493.92 -17493.92 -17645.573 -17645.573 293.38418 293.38418 44149.46 44149.46 -1486.9182 -1486.9182 34000 -17492.633 -17492.633 -17644.187 -17644.187 293.19019 293.19019 44127.37 44127.37 -418.60562 -418.60562 Loop time of 61.1755 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 16.993 hours/ns, 16.346 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 | 61.022 | 61.022 | 61.022 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021771 | 0.021771 | 0.021771 | 0.0 | 0.04 Output | 4.9032e-05 | 4.9032e-05 | 4.9032e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.20 Other | | 0.01073 | | | 0.02 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: 314538 ave 314538 max 314538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314538 Ave neighs/atom = 78.6345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.122544042541, Press = -1.46407131795346 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... t 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 -17514.474 -17514.474 -17654.747 -17654.747 271.3684 271.3684 44116.618 44116.618 -1435.8141 -1435.8141 35000 -17509.313 -17509.313 -17653.468 -17653.468 278.87765 278.87765 44053.249 44053.249 1487.8686 1487.8686 Loop time of 60.6706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.424 ns/day, 16.853 hours/ns, 16.482 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 | 60.518 | 60.518 | 60.518 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021456 | 0.021456 | 0.021456 | 0.0 | 0.04 Output | 4.6256e-05 | 4.6256e-05 | 4.6256e-05 | 0.0 | 0.00 Modify | 0.121 | 0.121 | 0.121 | 0.0 | 0.20 Other | | 0.01036 | | | 0.02 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: 314520 ave 314520 max 314520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314520 Ave neighs/atom = 78.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.492291949581, Press = -2.91406313551491 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17509.313 -17509.313 -17653.468 -17653.468 278.87765 278.87765 44053.249 44053.249 1487.8686 1487.8686 36000 -17516.667 -17516.667 -17657.104 -17657.104 271.68429 271.68429 44056.118 44056.118 872.26459 872.26459 Loop time of 60.7699 on 1 procs for 1000 steps with 4000 atoms Performance: 1.422 ns/day, 16.881 hours/ns, 16.456 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 | 60.617 | 60.617 | 60.617 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021788 | 0.021788 | 0.021788 | 0.0 | 0.04 Output | 5.1286e-05 | 5.1286e-05 | 5.1286e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.20 Other | | 0.01035 | | | 0.02 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: 314742 ave 314742 max 314742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314742 Ave neighs/atom = 78.6855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.540092456666, Press = 1.28849841701528 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17516.667 -17516.667 -17657.104 -17657.104 271.68429 271.68429 44056.118 44056.118 872.26459 872.26459 37000 -17512.322 -17512.322 -17653.679 -17653.679 273.46338 273.46338 44106.716 44106.716 -882.4354 -882.4354 Loop time of 60.7165 on 1 procs for 1000 steps with 4000 atoms Performance: 1.423 ns/day, 16.866 hours/ns, 16.470 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 | 60.564 | 60.564 | 60.564 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021504 | 0.021504 | 0.021504 | 0.0 | 0.04 Output | 4.8611e-05 | 4.8611e-05 | 4.8611e-05 | 0.0 | 0.00 Modify | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.20 Other | | 0.01036 | | | 0.02 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: 314618 ave 314618 max 314618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314618 Ave neighs/atom = 78.6545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.560182501842, Press = -1.38369636718292 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17512.322 -17512.322 -17653.679 -17653.679 273.46338 273.46338 44106.716 44106.716 -882.4354 -882.4354 38000 -17514.953 -17514.953 -17654.295 -17654.295 269.56692 269.56692 44045.306 44045.306 1605.5317 1605.5317 Loop time of 60.6216 on 1 procs for 1000 steps with 4000 atoms Performance: 1.425 ns/day, 16.839 hours/ns, 16.496 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 | 60.468 | 60.468 | 60.468 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021607 | 0.021607 | 0.021607 | 0.0 | 0.04 Output | 6.0714e-05 | 6.0714e-05 | 6.0714e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.20 Other | | 0.01032 | | | 0.02 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: 314548 ave 314548 max 314548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314548 Ave neighs/atom = 78.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.541977591334, Press = -0.537254397579644 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17514.953 -17514.953 -17654.295 -17654.295 269.56692 269.56692 44045.306 44045.306 1605.5317 1605.5317 39000 -17516.951 -17516.951 -17656.881 -17656.881 270.70373 270.70373 44095.94 44095.94 -848.46128 -848.46128 Loop time of 60.6559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.424 ns/day, 16.849 hours/ns, 16.486 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 | 60.503 | 60.503 | 60.503 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021623 | 0.021623 | 0.021623 | 0.0 | 0.04 Output | 4.7479e-05 | 4.7479e-05 | 4.7479e-05 | 0.0 | 0.00 Modify | 0.12097 | 0.12097 | 0.12097 | 0.0 | 0.20 Other | | 0.01032 | | | 0.02 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: 314732 ave 314732 max 314732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314732 Ave neighs/atom = 78.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.538261120869, Press = -0.268383065562059 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17516.951 -17516.951 -17656.881 -17656.881 270.70373 270.70373 44095.94 44095.94 -848.46128 -848.46128 40000 -17512.058 -17512.058 -17653.34 -17653.34 273.3193 273.3193 44078.879 44078.879 307.89701 307.89701 Loop time of 60.7387 on 1 procs for 1000 steps with 4000 atoms Performance: 1.422 ns/day, 16.872 hours/ns, 16.464 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 | 60.586 | 60.586 | 60.586 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021597 | 0.021597 | 0.021597 | 0.0 | 0.04 Output | 5.1516e-05 | 5.1516e-05 | 5.1516e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.20 Other | | 0.01034 | | | 0.02 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: 314522 ave 314522 max 314522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314522 Ave neighs/atom = 78.6305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.539892342409, Press = -2.12238506395118 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17512.058 -17512.058 -17653.34 -17653.34 273.3193 273.3193 44078.879 44078.879 307.89701 307.89701 41000 -17518.941 -17518.941 -17661.251 -17661.251 275.30861 275.30861 44022.138 44022.138 1849.5573 1849.5573 Loop time of 60.7294 on 1 procs for 1000 steps with 4000 atoms Performance: 1.423 ns/day, 16.869 hours/ns, 16.466 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 | 60.576 | 60.576 | 60.576 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02163 | 0.02163 | 0.02163 | 0.0 | 0.04 Output | 5.9001e-05 | 5.9001e-05 | 5.9001e-05 | 0.0 | 0.00 Modify | 0.12108 | 0.12108 | 0.12108 | 0.0 | 0.20 Other | | 0.01032 | | | 0.02 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: 314636 ave 314636 max 314636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314636 Ave neighs/atom = 78.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.537616266556, Press = 0.944263321968168 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17518.941 -17518.941 -17661.251 -17661.251 275.30861 275.30861 44022.138 44022.138 1849.5573 1849.5573 42000 -17514.929 -17514.929 -17655.982 -17655.982 272.87558 272.87558 44118.912 44118.912 -1635.1122 -1635.1122 Loop time of 60.8096 on 1 procs for 1000 steps with 4000 atoms Performance: 1.421 ns/day, 16.892 hours/ns, 16.445 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 | 60.656 | 60.656 | 60.656 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021591 | 0.021591 | 0.021591 | 0.0 | 0.04 Output | 5.4813e-05 | 5.4813e-05 | 5.4813e-05 | 0.0 | 0.00 Modify | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.20 Other | | 0.01034 | | | 0.02 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: 314590 ave 314590 max 314590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314590 Ave neighs/atom = 78.6475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.510386238466, Press = -0.746364653511846 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17514.929 -17514.929 -17655.982 -17655.982 272.87558 272.87558 44118.912 44118.912 -1635.1122 -1635.1122 43000 -17514.786 -17514.786 -17658.004 -17658.004 277.06665 277.06665 44075.951 44075.951 -42.328306 -42.328306 Loop time of 60.6886 on 1 procs for 1000 steps with 4000 atoms Performance: 1.424 ns/day, 16.858 hours/ns, 16.478 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 | 60.536 | 60.536 | 60.536 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02167 | 0.02167 | 0.02167 | 0.0 | 0.04 Output | 5.5625e-05 | 5.5625e-05 | 5.5625e-05 | 0.0 | 0.00 Modify | 0.12107 | 0.12107 | 0.12107 | 0.0 | 0.20 Other | | 0.01033 | | | 0.02 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: 314562 ave 314562 max 314562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314562 Ave neighs/atom = 78.6405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.447521480714, Press = -0.990705904954615 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17514.786 -17514.786 -17658.004 -17658.004 277.06665 277.06665 44075.951 44075.951 -42.328306 -42.328306 44000 -17519.485 -17519.485 -17657.78 -17657.78 267.54234 267.54234 44063.581 44063.581 455.97702 455.97702 Loop time of 60.7102 on 1 procs for 1000 steps with 4000 atoms Performance: 1.423 ns/day, 16.864 hours/ns, 16.472 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 | 60.557 | 60.557 | 60.557 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021591 | 0.021591 | 0.021591 | 0.0 | 0.04 Output | 5.5985e-05 | 5.5985e-05 | 5.5985e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.20 Other | | 0.01031 | | | 0.02 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: 314492 ave 314492 max 314492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314492 Ave neighs/atom = 78.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.418198500102, Press = -0.249793597123011 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17519.485 -17519.485 -17657.78 -17657.78 267.54234 267.54234 44063.581 44063.581 455.97702 455.97702 45000 -17514.817 -17514.817 -17654.271 -17654.271 269.78364 269.78364 44088.907 44088.907 -273.0461 -273.0461 Loop time of 60.7887 on 1 procs for 1000 steps with 4000 atoms Performance: 1.421 ns/day, 16.886 hours/ns, 16.450 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 | 60.636 | 60.636 | 60.636 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021555 | 0.021555 | 0.021555 | 0.0 | 0.04 Output | 6.0965e-05 | 6.0965e-05 | 6.0965e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.20 Other | | 0.01031 | | | 0.02 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: 314716 ave 314716 max 314716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314716 Ave neighs/atom = 78.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.390551920527, Press = -0.83077529300079 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17514.817 -17514.817 -17654.271 -17654.271 269.78364 269.78364 44088.907 44088.907 -273.0461 -273.0461 46000 -17516.472 -17516.472 -17658.111 -17658.111 274.01151 274.01151 44048.343 44048.343 1080.9961 1080.9961 Loop time of 60.8054 on 1 procs for 1000 steps with 4000 atoms Performance: 1.421 ns/day, 16.890 hours/ns, 16.446 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 | 60.652 | 60.652 | 60.652 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021669 | 0.021669 | 0.021669 | 0.0 | 0.04 Output | 5.6877e-05 | 5.6877e-05 | 5.6877e-05 | 0.0 | 0.00 Modify | 0.12109 | 0.12109 | 0.12109 | 0.0 | 0.20 Other | | 0.01034 | | | 0.02 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: 314684 ave 314684 max 314684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314684 Ave neighs/atom = 78.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.373547754951, Press = -0.741556655424283 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17516.472 -17516.472 -17658.111 -17658.111 274.01151 274.01151 44048.343 44048.343 1080.9961 1080.9961 47000 -17520.331 -17520.331 -17657.926 -17657.926 266.18819 266.18819 44077.975 44077.975 -270.11533 -270.11533 Loop time of 60.7053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.423 ns/day, 16.863 hours/ns, 16.473 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 | 60.552 | 60.552 | 60.552 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021642 | 0.021642 | 0.021642 | 0.0 | 0.04 Output | 5.5905e-05 | 5.5905e-05 | 5.5905e-05 | 0.0 | 0.00 Modify | 0.12108 | 0.12108 | 0.12108 | 0.0 | 0.20 Other | | 0.01035 | | | 0.02 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: 314656 ave 314656 max 314656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314656 Ave neighs/atom = 78.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.358984930331, Press = 0.452828123266974 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17520.331 -17520.331 -17657.926 -17657.926 266.18819 266.18819 44077.975 44077.975 -270.11533 -270.11533 48000 -17514.461 -17514.461 -17656.446 -17656.446 274.67835 274.67835 44102.953 44102.953 -1045.9533 -1045.9533 Loop time of 60.8216 on 1 procs for 1000 steps with 4000 atoms Performance: 1.421 ns/day, 16.895 hours/ns, 16.442 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 | 60.668 | 60.668 | 60.668 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021596 | 0.021596 | 0.021596 | 0.0 | 0.04 Output | 6.7046e-05 | 6.7046e-05 | 6.7046e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.20 Other | | 0.01035 | | | 0.02 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: 314540 ave 314540 max 314540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314540 Ave neighs/atom = 78.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.307859366628, Press = -1.71432786147079 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17514.461 -17514.461 -17656.446 -17656.446 274.67835 274.67835 44102.953 44102.953 -1045.9533 -1045.9533 49000 -17516.888 -17516.888 -17656.726 -17656.726 270.5269 270.5269 44023.81 44023.81 2203.4851 2203.4851 Loop time of 60.8358 on 1 procs for 1000 steps with 4000 atoms Performance: 1.420 ns/day, 16.899 hours/ns, 16.438 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 | 60.683 | 60.683 | 60.683 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021586 | 0.021586 | 0.021586 | 0.0 | 0.04 Output | 5.5163e-05 | 5.5163e-05 | 5.5163e-05 | 0.0 | 0.00 Modify | 0.12098 | 0.12098 | 0.12098 | 0.0 | 0.20 Other | | 0.01033 | | | 0.02 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: 314480 ave 314480 max 314480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314480 Ave neighs/atom = 78.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.301148009808, Press = -0.323064572385909 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17516.888 -17516.888 -17656.726 -17656.726 270.5269 270.5269 44023.81 44023.81 2203.4851 2203.4851 50000 -17515.17 -17515.17 -17655.554 -17655.554 271.58243 271.58243 44097.735 44097.735 -739.42288 -739.42288 Loop time of 60.8001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.421 ns/day, 16.889 hours/ns, 16.447 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 | 60.647 | 60.647 | 60.647 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021607 | 0.021607 | 0.021607 | 0.0 | 0.04 Output | 5.5945e-05 | 5.5945e-05 | 5.5945e-05 | 0.0 | 0.00 Modify | 0.121 | 0.121 | 0.121 | 0.0 | 0.20 Other | | 0.0103 | | | 0.02 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: 314612 ave 314612 max 314612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314612 Ave neighs/atom = 78.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.294426028763, Press = -0.353576309469866 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17515.17 -17515.17 -17655.554 -17655.554 271.58243 271.58243 44097.735 44097.735 -739.42288 -739.42288 51000 -17516.127 -17516.127 -17655.915 -17655.915 270.43055 270.43055 44065.512 44065.512 537.29508 537.29508 Loop time of 60.7743 on 1 procs for 1000 steps with 4000 atoms Performance: 1.422 ns/day, 16.882 hours/ns, 16.454 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 | 60.621 | 60.621 | 60.621 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021642 | 0.021642 | 0.021642 | 0.0 | 0.04 Output | 5.5074e-05 | 5.5074e-05 | 5.5074e-05 | 0.0 | 0.00 Modify | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.20 Other | | 0.01028 | | | 0.02 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: 314534 ave 314534 max 314534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314534 Ave neighs/atom = 78.6335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.283751633844, Press = -0.8183220757731 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17516.127 -17516.127 -17655.915 -17655.915 270.43055 270.43055 44065.512 44065.512 537.29508 537.29508 52000 -17509.962 -17509.962 -17653.521 -17653.521 277.72609 277.72609 44087.377 44087.377 56.580419 56.580419 Loop time of 60.8532 on 1 procs for 1000 steps with 4000 atoms Performance: 1.420 ns/day, 16.904 hours/ns, 16.433 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 | 60.7 | 60.7 | 60.7 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021595 | 0.021595 | 0.021595 | 0.0 | 0.04 Output | 5.4913e-05 | 5.4913e-05 | 5.4913e-05 | 0.0 | 0.00 Modify | 0.121 | 0.121 | 0.121 | 0.0 | 0.20 Other | | 0.01035 | | | 0.02 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: 314608 ave 314608 max 314608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314608 Ave neighs/atom = 78.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.320217284604, Press = -0.244014485704949 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17509.962 -17509.962 -17653.521 -17653.521 277.72609 277.72609 44087.377 44087.377 56.580419 56.580419 53000 -17513.712 -17513.712 -17656.285 -17656.285 275.81607 275.81607 44102.964 44102.964 -959.13262 -959.13262 Loop time of 60.7907 on 1 procs for 1000 steps with 4000 atoms Performance: 1.421 ns/day, 16.886 hours/ns, 16.450 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 | 60.638 | 60.638 | 60.638 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02164 | 0.02164 | 0.02164 | 0.0 | 0.04 Output | 5.6927e-05 | 5.6927e-05 | 5.6927e-05 | 0.0 | 0.00 Modify | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.20 Other | | 0.01032 | | | 0.02 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: 314592 ave 314592 max 314592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314592 Ave neighs/atom = 78.648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.323662486252, Press = -1.36018323914304 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17513.712 -17513.712 -17656.285 -17656.285 275.81607 275.81607 44102.964 44102.964 -959.13262 -959.13262 54000 -17518.611 -17518.611 -17657.873 -17657.873 269.41205 269.41205 43997.547 43997.547 3153.3934 3153.3934 Loop time of 60.6935 on 1 procs for 1000 steps with 4000 atoms Performance: 1.424 ns/day, 16.859 hours/ns, 16.476 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 | 60.541 | 60.541 | 60.541 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021604 | 0.021604 | 0.021604 | 0.0 | 0.04 Output | 5.856e-05 | 5.856e-05 | 5.856e-05 | 0.0 | 0.00 Modify | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.20 Other | | 0.01031 | | | 0.02 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: 314424 ave 314424 max 314424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314424 Ave neighs/atom = 78.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.320698937614, Press = -0.448609762336091 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17518.611 -17518.611 -17657.873 -17657.873 269.41205 269.41205 43997.547 43997.547 3153.3934 3153.3934 55000 -17513.578 -17513.578 -17657.106 -17657.106 277.66432 277.66432 44121.828 44121.828 -1818.1488 -1818.1488 Loop time of 60.7571 on 1 procs for 1000 steps with 4000 atoms Performance: 1.422 ns/day, 16.877 hours/ns, 16.459 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 | 60.604 | 60.604 | 60.604 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021534 | 0.021534 | 0.021534 | 0.0 | 0.04 Output | 5.5273e-05 | 5.5273e-05 | 5.5273e-05 | 0.0 | 0.00 Modify | 0.12095 | 0.12095 | 0.12095 | 0.0 | 0.20 Other | | 0.01034 | | | 0.02 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: 314782 ave 314782 max 314782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314782 Ave neighs/atom = 78.6955 Neighbor list builds = 0 Dangerous builds = 0 44078.5152048506 LAMMPS calculation completed