LAMMPS (30 Jul 2021) 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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43665.9614516893 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_000553624872_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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) = 4.610 | 4.610 | 4.610 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 43665.961 43665.961 4212.4372 4212.4372 1000 -17443.869 -17443.869 -17624.378 -17624.378 349.20584 349.20584 44225.061 44225.061 -853.81285 -853.81285 Loop time of 133.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.647 ns/day, 37.072 hours/ns, 7.493 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.03 | 133.03 | 133.03 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054814 | 0.054814 | 0.054814 | 0.0 | 0.04 Output | 0.0002999 | 0.0002999 | 0.0002999 | 0.0 | 0.00 Modify | 0.32362 | 0.32362 | 0.32362 | 0.0 | 0.24 Other | | 0.05331 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17443.869 -17443.869 -17624.378 -17624.378 349.20584 349.20584 44225.061 44225.061 -853.81285 -853.81285 2000 -17454.609 -17454.609 -17623.77 -17623.77 327.25301 327.25301 44222.94 44222.94 -887.66414 -887.66414 Loop time of 139.085 on 1 procs for 1000 steps with 4000 atoms Performance: 0.621 ns/day, 38.635 hours/ns, 7.190 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.66 | 138.66 | 138.66 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052743 | 0.052743 | 0.052743 | 0.0 | 0.04 Output | 0.00013436 | 0.00013436 | 0.00013436 | 0.0 | 0.00 Modify | 0.32067 | 0.32067 | 0.32067 | 0.0 | 0.23 Other | | 0.05387 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314176.0 ave 314176 max 314176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314176 Ave neighs/atom = 78.544000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17454.609 -17454.609 -17623.77 -17623.77 327.25301 327.25301 44222.94 44222.94 -887.66414 -887.66414 3000 -17453.858 -17453.858 -17622.126 -17622.126 325.52599 325.52599 44191.003 44191.003 523.13201 523.13201 Loop time of 131.143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.659 ns/day, 36.429 hours/ns, 7.625 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.73 | 130.73 | 130.73 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050947 | 0.050947 | 0.050947 | 0.0 | 0.04 Output | 0.00013138 | 0.00013138 | 0.00013138 | 0.0 | 0.00 Modify | 0.30437 | 0.30437 | 0.30437 | 0.0 | 0.23 Other | | 0.05427 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314264.0 ave 314264 max 314264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314264 Ave neighs/atom = 78.566000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEngEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17474.878 -17474.878 -17633.746 -17633.746 307.34121 307.34121 44163.112 44163.112 244.46356 244.46356 4000 -17471.766 -17471.766 -17634.986 -17634.986 315.76117 315.76117 44171.489 44171.489 -64.327886 -64.327886 Loop time of 130.614 on 1 procs for 1000 steps with 4000 atoms Performance: 0.661 ns/day, 36.282 hours/ns, 7.656 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.23 | 130.23 | 130.23 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048874 | 0.048874 | 0.048874 | 0.0 | 0.04 Output | 0.00012826 | 0.00012826 | 0.00012826 | 0.0 | 0.00 Modify | 0.28866 | 0.28866 | 0.28866 | 0.0 | 0.22 Other | | 0.0426 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314256.0 ave 314256 max 314256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314256 Ave neighs/atom = 78.564000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17471.766 -17471.766 -17634.986 -17634.986 315.76117 315.76117 44171.489 44171.489 -64.327886 -64.327886 5000 -17476.646 -17476.646 -17635.938 -17635.938 308.16058 308.16058 44171.708 44171.708 -252.92523 -252.92523 Loop time of 128.521 on 1 procs for 1000 steps with 4000 atoms Performance: 0.672 ns/day, 35.700 hours/ns, 7.781 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.14 | 128.14 | 128.14 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047854 | 0.047854 | 0.047854 | 0.0 | 0.04 Output | 0.00010226 | 0.00010226 | 0.00010226 | 0.0 | 0.00 Modify | 0.28374 | 0.28374 | 0.28374 | 0.0 | 0.22 Other | | 0.0449 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314028.0 ave 314028 max 314028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314028 Ave neighs/atom = 78.507000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 310.237775683433, Press = -329.08373859511 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17476.646 -17476.646 -17635.938 -17635.938 308.16058 308.16058 44171.708 44171.708 -252.92523 -252.92523 6000 -17470.732 -17470.732 -17633.121 -17633.121 314.15273 314.15273 44206.033 44206.033 -1336.96 -1336.96 Loop time of 132.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.811 hours/ns, 7.546 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.12 | 132.12 | 132.12 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048767 | 0.048767 | 0.048767 | 0.0 | 0.04 Output | 9.9093e-05 | 9.9093e-05 | 9.9093e-05 | 0.0 | 0.00 Modify | 0.30322 | 0.30322 | 0.30322 | 0.0 | 0.23 Other | | 0.0438 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314168.0 ave 314168 max 314168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314168 Ave neighs/atom = 78.542000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.719651818998, Press = -43.7269550115519 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17470.732 -17470.732 -17633.121 -17633.121 314.15273 314.15273 44206.033 44206.033 -1336.96 -1336.96 7000 -17476.47 -17476.47 -17637.072 -17637.072 310.69571 310.69571 44235.966 44235.966 -3006.0905 -3006.0905 Loop time of 129.096 on 1 procs for 1000 steps with 4000 atoms Performance: 0.669 ns/day, 35.860 hours/ns, 7.746 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.71 | 128.71 | 128.71 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047877 | 0.047877 | 0.047877 | 0.0 | 0.04 Output | 9.6802e-05 | 9.6802e-05 | 9.6802e-05 | 0.0 | 0.00 Modify | 0.29207 | 0.29207 | 0.29207 | 0.0 | 0.23 Other | | 0.04213 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314094.0 ave 314094 max 314094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314094 Ave neighs/atom = 78.523500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.980621393554, Press = -16.9947051442241 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17476.47 -17476.47 -17637.072 -17637.072 310.69571 310.69571 44235.966 44235.966 -3006.0905 -3006.0905 8000 -17473.415 -17473.415 -17636.107 -17636.107 314.7378 314.7378 44222.673 44222.673 -2310.4745 -2310.4745 Loop time of 136.037 on 1 procs for 1000 steps with 4000 atoms Performance: 0.635 ns/day, 37.788 hours/ns, 7.351 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.63 | 135.63 | 135.63 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050353 | 0.050353 | 0.050353 | 0.0 | 0.04 Output | 0.00010129 | 0.00010129 | 0.00010129 | 0.0 | 0.00 Modify | 0.31529 | 0.31529 | 0.31529 | 0.0 | 0.23 Other | | 0.04503 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313914.0 ave 313914 max 313914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313914 Ave neighs/atom = 78.478500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909717601266, Press = 1.77648898189247 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17473.415 -17473.415 -17636.107 -17636.107 314.7378 314.7378 44222.673 44222.673 -2310.4745 -2310.4745 9000 -17477.288 -17477.288 -17638.439 -17638.439 311.75657 311.75657 44179.74 44179.74 -813.34558 -813.34558 Loop time of 129.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.669 ns/day, 35.864 hours/ns, 7.745 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.73 | 128.73 | 128.73 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047891 | 0.047891 | 0.047891 | 0.0 | 0.04 Output | 9.588e-05 | 9.588e-05 | 9.588e-05 | 0.0 | 0.00 Modify | 0.29383 | 0.29383 | 0.29383 | 0.0 | 0.23 Other | | 0.04262 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313888.0 ave 313888 max 313888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313888 Ave neighs/atom = 78.472000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.666835904933, Press = 3.30890269448177 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17477.288 -17477.288 -17638.439 -17638.439 311.75657 311.75657 44179.74 44179.74 -813.34558 -813.34558 10000 -17472.137 -17472.137 -17634.699 -17634.699 314.48757 314.48757 44169.605 44169.605 -38.370644 -38.370644 Loop time of 128.778 on 1 procs for 1000 steps with 4000 atoms Performance: 0.671 ns/day, 35.772 hours/ns, 7.765 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.4 | 128.4 | 128.4 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047782 | 0.047782 | 0.047782 | 0.0 | 0.04 Output | 9.3639e-05 | 9.3639e-05 | 9.3639e-05 | 0.0 | 0.00 Modify | 0.29122 | 0.29122 | 0.29122 | 0.0 | 0.23 Other | | 0.04269 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314002.0 ave 314002 max 314002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314002 Ave neighs/atom = 78.500500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.731130231855, Press = 4.51306602422916 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17472.137 -17472.137 -17634.699 -17634.699 314.48757 314.48757 44169.605 44169.605 -38.370644 -38.370644 11000 -17474.546 -17474.546 -17634.707 -17634.707 309.8411 309.8411 44142.977 44142.977 977.00471 977.00471 Loop time of 129.834 on 1 procs for 1000 steps with 4000 atoms Performance: 0.665 ns/day, 36.065 hours/ns, 7.702 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.45 | 129.45 | 129.45 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048142 | 0.048142 | 0.048142 | 0.0 | 0.04 Output | 9.7048e-05 | 9.7048e-05 | 9.7048e-05 | 0.0 | 0.00 Modify | 0.29485 | 0.29485 | 0.29485 | 0.0 | 0.23 Other | | 0.04266 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314038.0 ave 314038 max 314038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314038 Ave neighs/atom = 78.509500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.939601899999, Press = 3.02366987966177 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17474.546 -17474.546 -17634.707 -17634.707 309.8411 309.8411 44142.977 44142.977 977.00471 977.00471 12000 -17468.022 -17468.022 -17636.678 -17636.678 326.2761 326.2761 44119.592 44119.592 2036.5672 2036.5672 Loop time of 129.85 on 1 procs for 1000 steps with 4000 atoms Performance: 0.665 ns/day, 36.069 hours/ns, 7.701 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.46 | 129.46 | 129.46 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047868 | 0.047868 | 0.047868 | 0.0 | 0.04 Output | 9.5469e-05 | 9.5469e-05 | 9.5469e-05 | 0.0 | 0.00 Modify | 0.29413 | 0.29413 | 0.29413 | 0.0 | 0.23 Other | | 0.04253 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314216.0 ave 314216 max 314216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314216 Ave neighs/atom = 78.554000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.088053570995, Press = 5.44444108226267 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17468.022 -17468.022 -17636.678 -17636.678 326.2761 326.2761 44119.592 44119.592 2036.5672 2036.5672 13000 -17476.449 -17476.449 -17636.809 -17636.809 310.22617 310.22617 44066.125 44066.125 4054.0184 4054.0184 Loop time of 128.285 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.635 hours/ns, 7.795 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.91 | 127.91 | 127.91 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047377 | 0.047377 | 0.047377 | 0.0 | 0.04 Output | 9.6424e-05 | 9.6424e-05 | 9.6424e-05 | 0.0 | 0.00 Modify | 0.28807 | 0.28807 | 0.28807 | 0.0 | 0.22 Other | | 0.04163 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314230.0 ave 314230 max 314230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314230 Ave neighs/atom = 78.557500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.17169851047, Press = 0.93786023902918 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17476.449 -17476.449 -17636.809 -17636.809 310.22617 310.22617 44066.125 44066.125 4054.0184 4054.0184 14000 -17471.244 -17471.244 -17633.471 -17633.471 313.83912 313.83912 44135.187 44135.187 1633.1357 1633.1357 Loop time of 128.759 on 1 procs for 1000 steps with 4000 atoms Performance: 0.671 ns/day, 35.766 hours/ns, 7.766 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.38 | 128.38 | 128.38 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047653 | 0.047653 | 0.047653 | 0.0 | 0.04 Output | 9.5475e-05 | 9.5475e-05 | 9.5475e-05 | 0.0 | 0.00 Modify | 0.29163 | 0.29163 | 0.29163 | 0.0 | 0.23 Other | | 0.04269 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314280.0 ave 314280 max 314280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314280 Ave neighs/atom = 78.570000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.304852830871, Press = -1.91028044998945 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17471.244 -17471.244 -17633.471 -17633.471 313.83912 313.83912 44135.187 44135.187 1633.1357 1633.1357 15000 -17476.905 -17476.905 -17636.926 -17636.926 309.57179 309.57179 44138.27 44138.27 1036.7329 1036.7329 Loop time of 129.278 on 1 procs for 1000 steps with 4000 atoms Performance: 0.668 ns/day, 35.911 hours/ns, 7.735 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.9 | 128.9 | 128.9 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047763 | 0.047763 | 0.047763 | 0.0 | 0.04 Output | 0.00011833 | 0.00011833 | 0.00011833 | 0.0 | 0.00 Modify | 0.29265 | 0.29265 | 0.29265 | 0.0 | 0.23 Other | | 0.04273 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314162.0 ave 314162 max 314162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314162 Ave neighs/atom = 78.540500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.406572768068, Press = -1.89648570791193 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17476.905 -17476.905 -17636.926 -17636.926 309.57179 309.57179 44138.27 44138.27 1036.7329 1036.7329 16000 -17472.08 -17472.08 -17636.03 -17636.03 317.17312 317.17312 44157.148 44157.148 500.65571 500.65571 Loop time of 129.599 on 1 procs for 1000 steps with 4000 atoms Performance: 0.667 ns/day, 36.000 hours/ns, 7.716 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.21 | 129.21 | 129.21 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04786 | 0.04786 | 0.04786 | 0.0 | 0.04 Output | 9.7742e-05 | 9.7742e-05 | 9.7742e-05 | 0.0 | 0.00 Modify | 0.29526 | 0.29526 | 0.29526 | 0.0 | 0.23 Other | | 0.04267 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314132.0 ave 314132 max 314132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314132 Ave neighs/atom = 78.533000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.350453713476, Press = -3.54333663160958 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17472.08 -17472.08 -17636.03 -17636.03 317.17312 317.17312 44157.148 44157.148 500.65571 500.65571 17000 -17476.103 -17476.103 -17635.539 -17635.539 308.44079 308.44079 44182.389 44182.389 -710.31066 -710.31066 Loop time of 127.236 on 1 procs for 1000 steps with 4000 atoms Performance: 0.679 ns/day, 35.343 hours/ns, 7.859 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.86 | 126.86 | 126.86 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047458 | 0.047458 | 0.047458 | 0.0 | 0.04 Output | 9.7707e-05 | 9.7707e-05 | 9.7707e-05 | 0.0 | 0.00 Modify | 0.28706 | 0.28706 | 0.28706 | 0.0 | 0.23 Other | | 0.04175 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314008.0 ave 314008 max 314008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314008 Ave neighs/atom = 78.502000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.370349615692, Press = -6.31978155314581 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17476.103 -17476.103 -17635.539 -17635.539 308.44079 308.44079 44182.389 44182.389 -710.31066 -710.31066 18000 -17473.445 -17473.445 -17634.918 -17634.918 312.38021 312.38021 44236.66 44236.66 -2792.5122 -2792.5122 Loop time of 129.837 on 1 procs for 1000 steps with 4000 atoms Performance: 0.665 ns/day, 36.066 hours/ns, 7.702 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.45 | 129.45 | 129.45 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048041 | 0.048041 | 0.048041 | 0.0 | 0.04 Output | 9.6011e-05 | 9.6011e-05 | 9.6011e-05 | 0.0 | 0.00 Modify | 0.29925 | 0.29925 | 0.29925 | 0.0 | 0.23 Other | | 0.04444 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314110.0 ave 314110 max 314110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314110 Ave neighs/atom = 78.527500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.352796315243, Press = -5.93920260184341 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17459.634 -17459.634 -17626.973 -17626.973 323.72908 323.72908 44179.73 44179.73 529.44875 529.44875 19000 -17453.926 -17453.926 -17623.297 -17623.297 327.66106 327.66106 44198.205 44198.205 121.71712 121.71712 Loop time of 125.835 on 1 procs for 1000 steps with 4000 atoms Performance: 0.687 ns/day, 34.954 hours/ns, 7.947 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.45 | 125.45 | 125.45 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04754 | 0.04754 | 0.04754 | 0.0 | 0.04 Output | 0.00010465 | 0.00010465 | 0.00010465 | 0.0 | 0.00 Modify | 0.29413 | 0.29413 | 0.29413 | 0.0 | 0.23 Other | | 0.04538 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314148.0 ave 314148 max 314148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314148 Ave neighs/atom = 78.537000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.529608610282, Press = -2.0233904324105 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17453.926 -17453.926 -17623.297 -17623.297 327.66106 327.66106 44198.205 44198.205 121.71712 121.71712 20000 -17452.771 -17452.771 -17625.313 -17625.313 333.79434 333.79434 44195.712 44195.712 141.98713 141.98713 Loop time of 126.034 on 1 procs for 1000 steps with 4000 atoms Performance: 0.686 ns/day, 35.009 hours/ns, 7.934 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.65 | 125.65 | 125.65 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047401 | 0.047401 | 0.047401 | 0.0 | 0.04 Output | 9.6075e-05 | 9.6075e-05 | 9.6075e-05 | 0.0 | 0.00 Modify | 0.29464 | 0.29464 | 0.29464 | 0.0 | 0.23 Other | | 0.04571 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314256.0 ave 314256 max 314256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314256 Ave neighs/atom = 78.564000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.579366700717, Press = -2.18544025338991 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17452.771 -17452.771 -17625.313 -17625.313 333.79434 333.79434 44195.712 44195.712 141.98713 141.98713 21000 -17452.397 -17452.397 -17625.856 -17625.856 335.56788 335.56788 44216.404 44216.404 -829.24866 -829.24866 Loop time of 125.472 on 1 procs for 1000 steps with 4000 atoms Performance: 0.689 ns/day, 34.853 hours/ns, 7.970 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.08 | 125.08 | 125.08 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047239 | 0.047239 | 0.047239 | 0.0 | 0.04 Output | 9.7805e-05 | 9.7805e-05 | 9.7805e-05 | 0.0 | 0.00 Modify | 0.29451 | 0.29451 | 0.29451 | 0.0 | 0.23 Other | | 0.04567 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314142.0 ave 314142 max 314142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314142 Ave neighs/atom = 78.535500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.627178144186, Press = -2.78752657008094 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17452.397 -17452.397 -17625.856 -17625.856 335.56788 335.56788 44216.404 44216.404 -829.24866 -829.24866 22000 -17454.709 -17454.709 -17623.264 -17623.264 326.07959 326.07959 44228.262 44228.262 -1149.6837 -1149.6837 Loop time of 125.509 on 1 procs for 1000 steps with 4000 atoms Performance: 0.688 ns/day, 34.864 hours/ns, 7.968 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.12 | 125.12 | 125.12 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047195 | 0.047195 | 0.047195 | 0.0 | 0.04 Output | 9.9279e-05 | 9.9279e-05 | 9.9279e-05 | 0.0 | 0.00 Modify | 0.29311 | 0.29311 | 0.29311 | 0.0 | 0.23 Other | | 0.04574 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314220.0 ave 314220 max 314220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314220 Ave neighs/atom = 78.555000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.717515292271, Press = 0.528577168198339 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17454.709 -17454.709 -17623.264 -17623.264 326.07959 326.07959 44228.262 44228.262 -1149.6837 -1149.6837 23000 -17449.386 -17449.386 -17622.706 -17622.706 335.29844 335.29844 44163.164 44163.164 1755.5586 1755.5586 Loop time of 125.395 on 1 procs for 1000 steps with 4000 atoms Performance: 0.689 ns/day, 34.832 hours/ns, 7.975 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.01 | 125.01 | 125.01 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047182 | 0.047182 | 0.047182 | 0.0 | 0.04 Output | 9.9896e-05 | 9.9896e-05 | 9.9896e-05 | 0.0 | 0.00 Modify | 0.29336 | 0.29336 | 0.29336 | 0.0 | 0.23 Other | | 0.04573 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314130.0 ave 314130 max 314130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314130 Ave neighs/atom = 78.532500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836323772256, Press = 0.521837173118313 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17449.386 -17449.386 -17622.706 -17622.706 335.29844 335.29844 44163.164 44163.164 1755.5586 1755.5586 24000 -17450.096 -17450.096 -17622.703 -17622.703 333.92005 333.92005 44171.977 44171.977 1343.1446 1343.1446 Loop time of 125.289 on 1 procs for 1000 steps with 4000 atoms Performance: 0.690 ns/day, 34.803 hours/ns, 7.982 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.9 | 124.9 | 124.9 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04729 | 0.04729 | 0.04729 | 0.0 | 0.04 Output | 9.9691e-05 | 9.9691e-05 | 9.9691e-05 | 0.0 | 0.00 Modify | 0.29329 | 0.29329 | 0.29329 | 0.0 | 0.23 Other | | 0.04574 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314296.0 ave 314296 max 314296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314296 Ave neighs/atom = 78.574000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860452321009, Press = -3.83736211554568 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17450.096 -17450.096 -17622.703 -17622.703 333.92005 333.92005 44171.977 44171.977 1343.1446 1343.1446 25000 -17460.303 -17460.303 -17631.132 -17631.132 330.48037 330.48037 44226.19 44226.19 -1826.065 -1826.065 Loop time of 125.379 on 1 procs for 1000 steps with 4000 atoms Performance: 0.689 ns/day, 34.827 hours/ns, 7.976 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.99 | 124.99 | 124.99 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047064 | 0.047064 | 0.047064 | 0.0 | 0.04 Output | 0.00010054 | 0.00010054 | 0.00010054 | 0.0 | 0.00 Modify | 0.29377 | 0.29377 | 0.29377 | 0.0 | 0.23 Other | | 0.04613 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314258.0 ave 314258 max 314258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314258 Ave neighs/atom = 78.564500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796276534847, Press = -2.64970488509281 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17460.303 -17460.303 -17631.132 -17631.132 330.48037 330.48037 44226.19 44226.19 -1826.065 -1826.065 26000 -17452.22 -17452.22 -17627.994 -17627.994 340.04785 340.04785 44217.03 44217.03 -1023.0565 -1023.0565 Loop time of 125.1 on 1 procs for 1000 steps with 4000 atoms Performance: 0.691 ns/day, 34.750 hours/ns, 7.994 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.72 | 124.72 | 124.72 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046675 | 0.046675 | 0.046675 | 0.0 | 0.04 Output | 9.2224e-05 | 9.2224e-05 | 9.2224e-05 | 0.0 | 0.00 Modify | 0.28994 | 0.28994 | 0.28994 | 0.0 | 0.23 Other | | 0.04441 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314030.0 ave 314030 max 314030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314030 Ave neighs/atom = 78.507500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755768587188, Press = -0.36837274879381 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17452.22 -17452.22 -17627.994 -17627.994 340.04785 340.04785 44217.03 44217.03 -1023.0565 -1023.0565 27000 -17453.059 -17453.059 -17624.369 -17624.369 331.41096 331.41096 44187.69 44187.69 572.08231 572.08231 Loop time of 124.879 on 1 procs for 1000 steps with 4000 atoms Performance: 0.692 ns/day, 34.689 hours/ns, 8.008 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.5 | 124.5 | 124.5 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046193 | 0.046193 | 0.046193 | 0.0 | 0.04 Output | 9.4328e-05 | 9.4328e-05 | 9.4328e-05 | 0.0 | 0.00 Modify | 0.28533 | 0.28533 | 0.28533 | 0.0 | 0.23 Other | | 0.04313 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314076.0 ave 314076 max 314076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314076 Ave neighs/atom = 78.519000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723127845772, Press = -0.718677408399856 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17453.059 -17453.059 -17624.369 -17624.369 331.41096 331.41096 44187.69 44187.69 572.08231 572.08231 28000 -17455.053 -17455.053 -17628.072 -17628.072 334.71829 334.71829 44193.027 44193.027 15.435767 15.435767 Loop time of 124.996 on 1 procs for 1000 steps with 4000 atoms Performance: 0.691 ns/day, 34.721 hours/ns, 8.000 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.62 | 124.62 | 124.62 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046426 | 0.046426 | 0.046426 | 0.0 | 0.04 Output | 9.3396e-05 | 9.3396e-05 | 9.3396e-05 | 0.0 | 0.00 Modify | 0.28477 | 0.28477 | 0.28477 | 0.0 | 0.23 Other | | 0.04278 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314252.0 ave 314252 max 314252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314252 Ave neighs/atom = 78.563000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.78680537931, Press = -1.83320468287353 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17455.053 -17455.053 -17628.072 -17628.072 334.71829 334.71829 44193.027 44193.027 15.435767 15.435767 29000 -17452.535 -17452.535 -17625.667 -17625.667 334.93548 334.93548 44211.178 44211.178 -517.78737 -517.78737 Loop time of 124.832 on 1 procs for 1000 steps with 4000 atoms Performance: 0.692 ns/day, 34.675 hours/ns, 8.011 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.46 | 124.46 | 124.46 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046587 | 0.046587 | 0.046587 | 0.0 | 0.04 Output | 9.8295e-05 | 9.8295e-05 | 9.8295e-05 | 0.0 | 0.00 Modify | 0.28433 | 0.28433 | 0.28433 | 0.0 | 0.23 Other | | 0.04265 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314162.0 ave 314162 max 314162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314162 Ave neighs/atom = 78.540500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802607680541, Press = -1.29839476214772 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17452.535 -17452.535 -17625.667 -17625.667 334.93548 334.93548 44211.178 44211.178 -517.78737 -517.78737 30000 -17459.195 -17459.195 -17628.44 -17628.44 327.41617 327.41617 44189.982 44189.982 -57.412496 -57.412496 Loop time of 124.652 on 1 procs for 1000 steps with 4000 atoms Performance: 0.693 ns/day, 34.626 hours/ns, 8.022 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.28 | 124.28 | 124.28 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046139 | 0.046139 | 0.046139 | 0.0 | 0.04 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.28364 | 0.28364 | 0.28364 | 0.0 | 0.23 Other | | 0.04246 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314110.0 ave 314110 max 314110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314110 Ave neighs/atom = 78.527500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757388780248, Press = -1.40091074143583 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17459.195 -17459.195 -17628.44 -17628.44 327.41617 327.41617 44189.982 44189.982 -57.412496 -57.412496 31000 -17450.685 -17450.685 -17624.813 -17624.813 336.86265 336.86265 44201.565 44201.565 -57.49341 -57.49341 Loop time of 124.811 on 1 procs for 1000 steps with 4000 atoms Performance: 0.692 ns/day, 34.670 hours/ns, 8.012 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.44 | 124.44 | 124.44 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046362 | 0.046362 | 0.046362 | 0.0 | 0.04 Output | 9.2943e-05 | 9.2943e-05 | 9.2943e-05 | 0.0 | 0.00 Modify | 0.28362 | 0.28362 | 0.28362 | 0.0 | 0.23 Other | | 0.04238 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314084.0 ave 314084 max 314084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314084 Ave neighs/atom = 78.521000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.715669738944, Press = -1.22018919327449 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17450.685 -17450.685 -17624.813 -17624.813 336.86265 336.86265 44201.565 44201.565 -57.49341 -57.49341 32000 -17447.244 -17447.244 -17622.939 -17622.939 339.89308 339.89308 44224.399 44224.399 -702.1312 -702.1312 Loop time of 125.012 on 1 procs for 1000 steps with 4000 atoms Performance: 0.691 ns/day, 34.725 hours/ns, 7.999 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.64 | 124.64 | 124.64 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046323 | 0.046323 | 0.046323 | 0.0 | 0.04 Output | 9.5566e-05 | 9.5566e-05 | 9.5566e-05 | 0.0 | 0.00 Modify | 0.2839 | 0.2839 | 0.2839 | 0.0 | 0.23 Other | | 0.04252 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314116.0 ave 314116 max 314116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314116 Ave neighs/atom = 78.529000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.724358231942, Press = -1.33649493839371 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17447.244 -17447.244 -17622.939 -17622.939 339.89308 339.89308 44224.399 44224.399 -702.1312 -702.1312 33000 -17454.059 -17454.059 -17625.897 -17625.897 332.43218 332.43218 44202.322 44202.322 -236.67743 -236.67743 Loop time of 124.841 on 1 procs for 1000 steps with 4000 atoms Performance: 0.692 ns/day, 34.678 hours/ns, 8.010 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.47 | 124.47 | 124.47 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046242 | 0.046242 | 0.046242 | 0.0 | 0.04 Output | 9.2619e-05 | 9.2619e-05 | 9.2619e-05 | 0.0 | 0.00 Modify | 0.28415 | 0.28415 | 0.28415 | 0.0 | 0.23 Other | | 0.04268 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314196.0 ave 314196 max 314196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314196 Ave neighs/atom = 78.549000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.806581326006, Press = -0.125948641458598 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/ocasional/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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17511.809 -17511.809 -17654.959 -17654.959 276.93409 276.93409 44130.775 44130.775 -1024.3935 -1024.3935 34000 -17514.042 -17514.042 -17655.363 -17655.363 273.39687 273.39687 44090.769 44090.769 632.25609 632.25609 Loop time of 124.552 on 1 procs for 1000 steps with 4000 atoms Performance: 0.694 ns/day, 34.598 hours/ns, 8.029 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.17 | 124.17 | 124.17 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046603 | 0.046603 | 0.046603 | 0.0 | 0.04 Output | 0.00010128 | 0.00010128 | 0.00010128 | 0.0 | 0.00 Modify | 0.29242 | 0.29242 | 0.29242 | 0.0 | 0.23 Other | | 0.04308 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313810.0 ave 313810 max 313810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313810 Ave neighs/atom = 78.452500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.92725544899, Press = -2.58204860119186 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 : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17514.042 -17514.042 -17655.363 -17655.363 273.39687 273.39687 44090.769 44090.769 632.25609 632.25609 35000 -17518.755 -17518.755 -17657.89 -17657.89 269.1652 269.1652 44058.052 44058.052 1631.0227 1631.0227 Loop time of 124.714 on 1 procs for 1000 steps with 4000 atoms Performance: 0.693 ns/day, 34.643 hours/ns, 8.018 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.33 | 124.33 | 124.33 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046452 | 0.046452 | 0.046452 | 0.0 | 0.04 Output | 0.00010218 | 0.00010218 | 0.00010218 | 0.0 | 0.00 Modify | 0.29174 | 0.29174 | 0.29174 | 0.0 | 0.23 Other | | 0.04265 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313890.0 ave 313890 max 313890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313890 Ave neighs/atom = 78.472500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.964686242805, Press = 1.29499774062638 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17518.755 -17518.755 -17657.89 -17657.89 269.1652 269.1652 44058.052 44058.052 1631.0227 1631.0227 36000 -17513.491 -17513.491 -17655.893 -17655.893 275.48672 275.48672 44142.738 44142.738 -1545.9414 -1545.9414 Loop time of 124.502 on 1 procs for 1000 steps with 4000 atoms Performance: 0.694 ns/day, 34.584 hours/ns, 8.032 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.12 | 124.12 | 124.12 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046692 | 0.046692 | 0.046692 | 0.0 | 0.04 Output | 0.00010036 | 0.00010036 | 0.00010036 | 0.0 | 0.00 Modify | 0.29191 | 0.29191 | 0.29191 | 0.0 | 0.23 Other | | 0.04254 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313954.0 ave 313954 max 313954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313954 Ave neighs/atom = 78.488500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.012567634854, Press = -0.436648202123234 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17513.491 -17513.491 -17655.893 -17655.893 275.48672 275.48672 44142.738 44142.738 -1545.9414 -1545.9414 37000 -17518.652 -17518.652 -17658.403 -17658.403 270.35723 270.35723 44085.35 44085.35 520.09237 520.09237 Loop time of 124.456 on 1 procs for 1000 steps with 4000 atoms Performance: 0.694 ns/day, 34.571 hours/ns, 8.035 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.08 | 124.08 | 124.08 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046182 | 0.046182 | 0.046182 | 0.0 | 0.04 Output | 0.00010168 | 0.00010168 | 0.00010168 | 0.0 | 0.00 Modify | 0.2916 | 0.2916 | 0.2916 | 0.0 | 0.23 Other | | 0.0424 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313840.0 ave 313840 max 313840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313840 Ave neighs/atom = 78.460000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.039843550475, Press = -1.21314996694856 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17518.652 -17518.652 -17658.403 -17658.403 270.35723 270.35723 44085.35 44085.35 520.09237 520.09237 38000 -17512.748 -17512.748 -17655.881 -17655.881 276.90018 276.90018 44098.356 44098.356 250.42677 250.42677 Loop time of 124.646 on 1 procs for 1000 steps with 4000 atoms Performance: 0.693 ns/day, 34.624 hours/ns, 8.023 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.26 | 124.26 | 124.26 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046498 | 0.046498 | 0.046498 | 0.0 | 0.04 Output | 0.00010067 | 0.00010067 | 0.00010067 | 0.0 | 0.00 Modify | 0.29163 | 0.29163 | 0.29163 | 0.0 | 0.23 Other | | 0.04261 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313842.0 ave 313842 max 313842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313842 Ave neighs/atom = 78.460500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.047344210617, Press = 0.263861970799605 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17512.748 -17512.748 -17655.881 -17655.881 276.90018 276.90018 44098.356 44098.356 250.42677 250.42677 39000 -17515.805 -17515.805 -17656.523 -17656.523 272.22847 272.22847 44116.279 44116.279 -542.58121 -542.58121 Loop time of 124.664 on 1 procs for 1000 steps with 4000 atoms Performance: 0.693 ns/day, 34.629 hours/ns, 8.022 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.28 | 124.28 | 124.28 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04645 | 0.04645 | 0.04645 | 0.0 | 0.04 Output | 0.00011059 | 0.00011059 | 0.00011059 | 0.0 | 0.00 Modify | 0.29186 | 0.29186 | 0.29186 | 0.0 | 0.23 Other | | 0.04258 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313916.0 ave 313916 max 313916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313916 Ave neighs/atom = 78.479000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.048090829183, Press = -0.659025224832249 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17515.805 -17515.805 -17656.523 -17656.523 272.22847 272.22847 44116.279 44116.279 -542.58121 -542.58121 40000 -17517.135 -17517.135 -17657.762 -17657.762 272.05312 272.05312 44073.531 44073.531 1027.2913 1027.2913 Loop time of 124.627 on 1 procs for 1000 steps with 4000 atoms Performance: 0.693 ns/day, 34.619 hours/ns, 8.024 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.24 | 124.24 | 124.24 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046786 | 0.046786 | 0.046786 | 0.0 | 0.04 Output | 0.00010292 | 0.00010292 | 0.00010292 | 0.0 | 0.00 Modify | 0.29337 | 0.29337 | 0.29337 | 0.0 | 0.24 Other | | 0.04408 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313726.0 ave 313726 max 313726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313726 Ave neighs/atom = 78.431500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.04811235153, Press = -0.996524460179803 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17517.135 -17517.135 -17657.762 -17657.762 272.05312 272.05312 44073.531 44073.531 1027.2913 1027.2913 41000 -17517.584 -17517.584 -17656.551 -17656.551 268.84076 268.84076 44081.55 44081.55 825.14223 825.14223 Loop time of 124.379 on 1 procs for 1000 steps with 4000 atoms Performance: 0.695 ns/day, 34.550 hours/ns, 8.040 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124 | 124 | 124 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046241 | 0.046241 | 0.046241 | 0.0 | 0.04 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.00 Modify | 0.29139 | 0.29139 | 0.29139 | 0.0 | 0.23 Other | | 0.04242 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313812.0 ave 313812 max 313812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313812 Ave neighs/atom = 78.453000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.073227395938, Press = 1.53849523742321 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17517.584 -17517.584 -17656.551 -17656.551 268.84076 268.84076 44081.55 44081.55 825.14223 825.14223 42000 -17514.178 -17514.178 -17654.096 -17654.096 270.68096 270.68096 44150.648 44150.648 -1862.6419 -1862.6419 Loop time of 124.206 on 1 procs for 1000 steps with 4000 atoms Performance: 0.696 ns/day, 34.502 hours/ns, 8.051 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.82 | 123.82 | 123.82 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046411 | 0.046411 | 0.046411 | 0.0 | 0.04 Output | 0.00010131 | 0.00010131 | 0.00010131 | 0.0 | 0.00 Modify | 0.29195 | 0.29195 | 0.29195 | 0.0 | 0.24 Other | | 0.04259 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313874.0 ave 313874 max 313874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313874 Ave neighs/atom = 78.468500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.043059668379, Press = -1.05132632545274 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17514.178 -17514.178 -17654.096 -17654.096 270.68096 270.68096 44150.648 44150.648 -1862.6419 -1862.6419 43000 -17519.861 -17519.861 -17657.314 -17657.314 265.91265 265.91265 44073.217 44073.217 996.48379 996.48379 Loop time of 124.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.694 ns/day, 34.591 hours/ns, 8.030 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.15 | 124.15 | 124.15 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04642 | 0.04642 | 0.04642 | 0.0 | 0.04 Output | 0.00010221 | 0.00010221 | 0.00010221 | 0.0 | 0.00 Modify | 0.29189 | 0.29189 | 0.29189 | 0.0 | 0.23 Other | | 0.04257 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313794.0 ave 313794 max 313794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313794 Ave neighs/atom = 78.448500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.015043073676, Press = -0.758121573025897 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17519.861 -17519.861 -17657.314 -17657.314 265.91265 265.91265 44073.217 44073.217 996.48379 996.48379 44000 -17513.147 -17513.147 -17654.737 -17654.737 273.91539 273.91539 44105.792 44105.792 19.697846 19.697846 Loop time of 124.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.693 ns/day, 34.608 hours/ns, 8.026 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.21 | 124.21 | 124.21 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046423 | 0.046423 | 0.046423 | 0.0 | 0.04 Output | 0.0001008 | 0.0001008 | 0.0001008 | 0.0 | 0.00 Modify | 0.29177 | 0.29177 | 0.29177 | 0.0 | 0.23 Other | | 0.04264 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313912.0 ave 313912 max 313912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313912 Ave neighs/atom = 78.478000 Neighbor list builds = 0 Dangerous builds = 0 44100.9392148132 LAMMPS calculation completed