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 = 3.5564777 3.5564777 3.5564777 Created orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 44984.2287627534 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_068985622065_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58636.218 -58636.218 -58960 -58960 313.15 313.15 44984.229 44984.229 7687.8785 7687.8785 1000 -58284.033 -58284.033 -58608.894 -58608.894 314.1935 314.1935 45347.549 45347.549 -2971.4648 -2971.4648 Loop time of 112.115 on 1 procs for 1000 steps with 8000 atoms Performance: 0.771 ns/day, 31.143 hours/ns, 8.919 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 | 111.78 | 111.78 | 111.78 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050541 | 0.050541 | 0.050541 | 0.0 | 0.05 Output | 0.00019826 | 0.00019826 | 0.00019826 | 0.0 | 0.00 Modify | 0.24939 | 0.24939 | 0.24939 | 0.0 | 0.22 Other | | 0.02996 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 190 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58284.033 -58284.033 -58608.894 -58608.894 314.1935 314.1935 45347.549 45347.549 -2971.4648 -2971.4648 2000 -58317.375 -58317.375 -58632.554 -58632.554 304.82921 304.82921 45287.317 45287.317 987.14288 987.14288 Loop time of 140.035 on 1 procs for 1000 steps with 8000 atoms Performance: 0.617 ns/day, 38.899 hours/ns, 7.141 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 | 139.71 | 139.71 | 139.71 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049972 | 0.049972 | 0.049972 | 0.0 | 0.04 Output | 0.00012177 | 0.00012177 | 0.00012177 | 0.0 | 0.00 Modify | 0.24843 | 0.24843 | 0.24843 | 0.0 | 0.18 Other | | 0.02972 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51973e+06 ave 1.51973e+06 max 1.51973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519726 Ave neighs/atom = 189.96575 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58317.375 -58317.375 -58632.554 -58632.554 304.82921 304.82921 45287.317 45287.317 987.14288 987.14288 3000 -58303.458 -58303.458 -58628.488 -58628.488 314.35639 314.35639 45301.466 45301.466 194.53279 194.53279 Loop time of 140.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.615 ns/day, 38.994 hours/ns, 7.124 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 | 140.05 | 140.05 | 140.05 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050072 | 0.050072 | 0.050072 | 0.0 | 0.04 Output | 0.00012605 | 0.00012605 | 0.00012605 | 0.0 | 0.00 Modify | 0.24829 | 0.24829 | 0.24829 | 0.0 | 0.18 Other | | 0.02978 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519840 Ave neighs/atom = 189.98 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58303.458 -58303.458 -58628.488 -58628.488 314.35639 314.35639 45301.466 45301.466 194.53279 194.53279 4000 -58306.354 -58306.354 -58630.635 -58630.635 313.63174 313.63174 45309.06 45309.06 -622.84614 -622.84614 Loop time of 140.432 on 1 procs for 1000 steps with 8000 atoms Performance: 0.615 ns/day, 39.009 hours/ns, 7.121 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 | 140.1 | 140.1 | 140.1 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049996 | 0.049996 | 0.049996 | 0.0 | 0.04 Output | 0.00012394 | 0.00012394 | 0.00012394 | 0.0 | 0.00 Modify | 0.2484 | 0.2484 | 0.2484 | 0.0 | 0.18 Other | | 0.02975 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519870 Ave neighs/atom = 189.98375 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58306.354 -58306.354 -58630.635 -58630.635 313.63174 313.63174 45309.06 45309.06 -622.84614 -622.84614 5000 -58311.454 -58311.454 -58633.621 -58633.621 311.58869 311.58869 45277.835 45277.835 2064.4761 2064.4761 Loop time of 140.263 on 1 procs for 1000 steps with 8000 atoms Performance: 0.616 ns/day, 38.962 hours/ns, 7.129 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 | 139.93 | 139.93 | 139.93 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050356 | 0.050356 | 0.050356 | 0.0 | 0.04 Output | 9.4749e-05 | 9.4749e-05 | 9.4749e-05 | 0.0 | 0.00 Modify | 0.24966 | 0.24966 | 0.24966 | 0.0 | 0.18 Other | | 0.02986 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519836 Ave neighs/atom = 189.9795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.453328037376, Press = -588.38519578653 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58311.454 -58311.454 -58633.621 -58633.621 311.58869 311.58869 45277.835 45277.835 2064.4761 2064.4761 6000 -58301.159 -58301.159 -58625.589 -58625.589 313.77607 313.77607 45344.056 45344.056 -3761.3195 -3761.3195 Loop time of 140.488 on 1 procs for 1000 steps with 8000 atoms Performance: 0.615 ns/day, 39.025 hours/ns, 7.118 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 | 140.15 | 140.15 | 140.15 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049957 | 0.049957 | 0.049957 | 0.0 | 0.04 Output | 0.00010052 | 0.00010052 | 0.00010052 | 0.0 | 0.00 Modify | 0.2584 | 0.2584 | 0.2584 | 0.0 | 0.18 Other | | 0.0297 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519830 Ave neighs/atom = 189.97875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.734725931767, Press = -65.2101376357927 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58301.159 -58301.159 -58625.589 -58625.589 313.77607 313.77607 45344.056 45344.056 -3761.3195 -3761.3195 7000 -58312.995 -58312.995 -58633.981 -58633.981 310.44584 310.44584 45264.009 45264.009 3245.0755 3245.0755 Loop time of 140.731 on 1 procs for 1000 steps with 8000 atoms Performance: 0.614 ns/day, 39.092 hours/ns, 7.106 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 | 140.39 | 140.39 | 140.39 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050289 | 0.050289 | 0.050289 | 0.0 | 0.04 Output | 0.00010129 | 0.00010129 | 0.00010129 | 0.0 | 0.00 Modify | 0.25834 | 0.25834 | 0.25834 | 0.0 | 0.18 Other | | 0.02973 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51978e+06 ave 1.51978e+06 max 1.51978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519784 Ave neighs/atom = 189.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.970958155333, Press = 18.0747634367141 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58312.995 -58312.995 -58633.981 -58633.981 310.44584 310.44584 45264.009 45264.009 3245.0755 3245.0755 8000 -58303.081 -58303.081 -58633.849 -58633.849 319.90636 319.90636 45311.131 45311.131 -999.75241 -999.75241 Loop time of 140.656 on 1 procs for 1000 steps with 8000 atoms Performance: 0.614 ns/day, 39.071 hours/ns, 7.110 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 | 140.32 | 140.32 | 140.32 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050379 | 0.050379 | 0.050379 | 0.0 | 0.04 Output | 9.7263e-05 | 9.7263e-05 | 9.7263e-05 | 0.0 | 0.00 Modify | 0.25838 | 0.25838 | 0.25838 | 0.0 | 0.18 Other | | 0.02963 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519866 Ave neighs/atom = 189.98325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.099220426407, Press = -35.1944458818523 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58303.081 -58303.081 -58633.849 -58633.849 319.90636 319.90636 45311.131 45311.131 -999.75241 -999.75241 9000 -58309.023 -58309.023 -58630.831 -58630.831 311.24067 311.24067 45306.459 45306.459 -553.87805 -553.87805 Loop time of 140.564 on 1 procs for 1000 steps with 8000 atoms Performance: 0.615 ns/day, 39.045 hours/ns, 7.114 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 | 140.23 | 140.23 | 140.23 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050077 | 0.050077 | 0.050077 | 0.0 | 0.04 Output | 9.506e-05 | 9.506e-05 | 9.506e-05 | 0.0 | 0.00 Modify | 0.25872 | 0.25872 | 0.25872 | 0.0 | 0.18 Other | | 0.02965 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519842 Ave neighs/atom = 189.98025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.012004121546, Press = -3.34322736188966 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58309.023 -58309.023 -58630.831 -58630.831 311.24067 311.24067 45306.459 45306.459 -553.87805 -553.87805 10000 -58310.03 -58310.03 -58636.807 -58636.807 316.04636 316.04636 45287.642 45287.642 919.9858 919.9858 Loop time of 140.357 on 1 procs for 1000 steps with 8000 atoms Performance: 0.616 ns/day, 38.988 hours/ns, 7.125 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 | 140.02 | 140.02 | 140.02 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050225 | 0.050225 | 0.050225 | 0.0 | 0.04 Output | 9.3787e-05 | 9.3787e-05 | 9.3787e-05 | 0.0 | 0.00 Modify | 0.25854 | 0.25854 | 0.25854 | 0.0 | 0.18 Other | | 0.02991 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519818 Ave neighs/atom = 189.97725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.120869212206, Press = -12.1453105573812 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58310.03 -58310.03 -58636.807 -58636.807 316.04636 316.04636 45287.642 45287.642 919.9858 919.9858 11000 -58301.105 -58301.105 -58625.277 -58625.277 313.52747 313.52747 45324.45 45324.45 -1847.8984 -1847.8984 Loop time of 140.672 on 1 procs for 1000 steps with 8000 atoms Performance: 0.614 ns/day, 39.076 hours/ns, 7.109 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 | 140.33 | 140.33 | 140.33 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050279 | 0.050279 | 0.050279 | 0.0 | 0.04 Output | 9.4949e-05 | 9.4949e-05 | 9.4949e-05 | 0.0 | 0.00 Modify | 0.25832 | 0.25832 | 0.25832 | 0.0 | 0.18 Other | | 0.02955 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519834 Ave neighs/atom = 189.97925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.120110421388, Press = -7.52738602688239 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58301.105 -58301.105 -58625.277 -58625.277 313.52747 313.52747 45324.45 45324.45 -1847.8984 -1847.8984 12000 -58309.289 -58309.289 -58632.429 -58632.429 312.52868 312.52868 45279.224 45279.224 1949.4422 1949.4422 Loop time of 140.494 on 1 procs for 1000 steps with 8000 atoms Performance: 0.615 ns/day, 39.026 hours/ns, 7.118 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 | 140.16 | 140.16 | 140.16 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050343 | 0.050343 | 0.050343 | 0.0 | 0.04 Output | 9.6582e-05 | 9.6582e-05 | 9.6582e-05 | 0.0 | 0.00 Modify | 0.25846 | 0.25846 | 0.25846 | 0.0 | 0.18 Other | | 0.02961 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51978e+06 ave 1.51978e+06 max 1.51978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519780 Ave neighs/atom = 189.9725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.271735319006, Press = -2.87937052135671 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58309.289 -58309.289 -58632.429 -58632.429 312.52868 312.52868 45279.224 45279.224 1949.4422 1949.4422 13000 -58302.265 -58302.265 -58627.434 -58627.434 314.49124 314.49124 45321.169 45321.169 -1611.4667 -1611.4667 Loop time of 140.572 on 1 procs for 1000 steps with 8000 atoms Performance: 0.615 ns/day, 39.048 hours/ns, 7.114 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 | 140.23 | 140.23 | 140.23 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050454 | 0.050454 | 0.050454 | 0.0 | 0.04 Output | 9.5751e-05 | 9.5751e-05 | 9.5751e-05 | 0.0 | 0.00 Modify | 0.25853 | 0.25853 | 0.25853 | 0.0 | 0.18 Other | | 0.02962 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519854 Ave neighs/atom = 189.98175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.395695126964, Press = -12.1618108757943 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58302.265 -58302.265 -58627.434 -58627.434 314.49124 314.49124 45321.169 45321.169 -1611.4667 -1611.4667 14000 -58311.62 -58311.62 -58635.109 -58635.109 312.86639 312.86639 45294.863 45294.863 312.13492 312.13492 Loop time of 140.505 on 1 procs for 1000 steps with 8000 atoms Performance: 0.615 ns/day, 39.029 hours/ns, 7.117 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 | 140.17 | 140.17 | 140.17 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050255 | 0.050255 | 0.050255 | 0.0 | 0.04 Output | 9.6573e-05 | 9.6573e-05 | 9.6573e-05 | 0.0 | 0.00 Modify | 0.25847 | 0.25847 | 0.25847 | 0.0 | 0.18 Other | | 0.0295 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519832 Ave neighs/atom = 189.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.343499875951, Press = 2.84364734281897 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58311.62 -58311.62 -58635.109 -58635.109 312.86639 312.86639 45294.863 45294.863 312.13492 312.13492 15000 -58310.473 -58310.473 -58632.716 -58632.716 311.6607 311.6607 45288.008 45288.008 1067.0239 1067.0239 Loop time of 140.499 on 1 procs for 1000 steps with 8000 atoms Performance: 0.615 ns/day, 39.027 hours/ns, 7.118 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 | 140.16 | 140.16 | 140.16 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04995 | 0.04995 | 0.04995 | 0.0 | 0.04 Output | 9.7244e-05 | 9.7244e-05 | 9.7244e-05 | 0.0 | 0.00 Modify | 0.25887 | 0.25887 | 0.25887 | 0.0 | 0.18 Other | | 0.02935 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.5198e+06 ave 1.5198e+06 max 1.5198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519802 Ave neighs/atom = 189.97525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.312736700835, Press = -10.8101132559452 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58310.473 -58310.473 -58632.716 -58632.716 311.6607 311.6607 45288.008 45288.008 1067.0239 1067.0239 16000 -58307.51 -58307.51 -58628.687 -58628.687 310.6305 310.6305 45325.077 45325.077 -2206.972 -2206.972 Loop time of 140.441 on 1 procs for 1000 steps with 8000 atoms Performance: 0.615 ns/day, 39.011 hours/ns, 7.120 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 | 140.1 | 140.1 | 140.1 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05001 | 0.05001 | 0.05001 | 0.0 | 0.04 Output | 9.1402e-05 | 9.1402e-05 | 9.1402e-05 | 0.0 | 0.00 Modify | 0.25854 | 0.25854 | 0.25854 | 0.0 | 0.18 Other | | 0.0296 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519824 Ave neighs/atom = 189.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.146060744503, Press = -0.379359034437582 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58307.51 -58307.51 -58628.687 -58628.687 310.6305 310.6305 45325.077 45325.077 -2206.972 -2206.972 17000 -58311.39 -58311.39 -58633.849 -58633.849 311.87031 311.87031 45265.187 45265.187 3293.0217 3293.0217 Loop time of 140.678 on 1 procs for 1000 steps with 8000 atoms Performance: 0.614 ns/day, 39.077 hours/ns, 7.108 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 | 140.34 | 140.34 | 140.34 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050012 | 0.050012 | 0.050012 | 0.0 | 0.04 Output | 8.969e-05 | 8.969e-05 | 8.969e-05 | 0.0 | 0.00 Modify | 0.25837 | 0.25837 | 0.25837 | 0.0 | 0.18 Other | | 0.02946 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51977e+06 ave 1.51977e+06 max 1.51977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519772 Ave neighs/atom = 189.9715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.136258560649, Press = -4.27048985736401 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58311.39 -58311.39 -58633.849 -58633.849 311.87031 311.87031 45265.187 45265.187 3293.0217 3293.0217 18000 -58303.811 -58303.811 -58630.826 -58630.826 316.2766 316.2766 45329.455 45329.455 -2717.1407 -2717.1407 Loop time of 140.642 on 1 procs for 1000 steps with 8000 atoms Performance: 0.614 ns/day, 39.067 hours/ns, 7.110 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 | 140.3 | 140.3 | 140.3 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050273 | 0.050273 | 0.050273 | 0.0 | 0.04 Output | 9.3106e-05 | 9.3106e-05 | 9.3106e-05 | 0.0 | 0.00 Modify | 0.25835 | 0.25835 | 0.25835 | 0.0 | 0.18 Other | | 0.02936 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51988e+06 ave 1.51988e+06 max 1.51988e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519876 Ave neighs/atom = 189.9845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.021794189555, Press = -5.76680908123517 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58303.811 -58303.811 -58630.826 -58630.826 316.2766 316.2766 45329.455 45329.455 -2717.1407 -2717.1407 19000 -58310.237 -58310.237 -58637.248 -58637.248 316.27207 316.27207 45291.918 45291.918 432.27655 432.27655 Loop time of 140.209 on 1 procs for 1000 steps with 8000 atoms Performance: 0.616 ns/day, 38.947 hours/ns, 7.132 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 | 139.87 | 139.87 | 139.87 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050412 | 0.050412 | 0.050412 | 0.0 | 0.04 Output | 9.504e-05 | 9.504e-05 | 9.504e-05 | 0.0 | 0.00 Modify | 0.25867 | 0.25867 | 0.25867 | 0.0 | 0.18 Other | | 0.02934 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51978e+06 ave 1.51978e+06 max 1.51978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519782 Ave neighs/atom = 189.97275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.021350205149, Press = -1.63378266531345 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58310.237 -58310.237 -58637.248 -58637.248 316.27207 316.27207 45291.918 45291.918 432.27655 432.27655 20000 -58303.561 -58303.561 -58628.718 -58628.718 314.47995 314.47995 45304.124 45304.124 -109.75015 -109.75015 Loop time of 140.626 on 1 procs for 1000 steps with 8000 atoms Performance: 0.614 ns/day, 39.063 hours/ns, 7.111 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 | 140.29 | 140.29 | 140.29 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050255 | 0.050255 | 0.050255 | 0.0 | 0.04 Output | 9.3606e-05 | 9.3606e-05 | 9.3606e-05 | 0.0 | 0.00 Modify | 0.25811 | 0.25811 | 0.25811 | 0.0 | 0.18 Other | | 0.02969 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519848 Ave neighs/atom = 189.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.019595957963, Press = -4.50003919720186 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58303.561 -58303.561 -58628.718 -58628.718 314.47995 314.47995 45304.124 45304.124 -109.75015 -109.75015 21000 -58306.258 -58306.258 -58629.776 -58629.776 312.89385 312.89385 45310.719 45310.719 -803.66624 -803.66624 Loop time of 140.406 on 1 procs for 1000 steps with 8000 atoms Performance: 0.615 ns/day, 39.002 hours/ns, 7.122 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 | 140.07 | 140.07 | 140.07 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050453 | 0.050453 | 0.050453 | 0.0 | 0.04 Output | 9.542e-05 | 9.542e-05 | 9.542e-05 | 0.0 | 0.00 Modify | 0.25866 | 0.25866 | 0.25866 | 0.0 | 0.18 Other | | 0.02954 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519816 Ave neighs/atom = 189.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.990183023026, Press = -2.02986837919251 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58306.258 -58306.258 -58629.776 -58629.776 312.89385 312.89385 45310.719 45310.719 -803.66624 -803.66624 22000 -58306.305 -58306.305 -58631.85 -58631.85 314.85527 314.85527 45280.678 45280.678 1971.6072 1971.6072 Loop time of 140.667 on 1 procs for 1000 steps with 8000 atoms Performance: 0.614 ns/day, 39.074 hours/ns, 7.109 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 | 140.33 | 140.33 | 140.33 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050416 | 0.050416 | 0.050416 | 0.0 | 0.04 Output | 9.8436e-05 | 9.8436e-05 | 9.8436e-05 | 0.0 | 0.00 Modify | 0.25799 | 0.25799 | 0.25799 | 0.0 | 0.18 Other | | 0.02938 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51981e+06 ave 1.51981e+06 max 1.51981e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519810 Ave neighs/atom = 189.97625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.955280679058, Press = -2.91299706609768 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58306.305 -58306.305 -58631.85 -58631.85 314.85527 314.85527 45280.678 45280.678 1971.6072 1971.6072 23000 -58306.292 -58306.292 -58629.276 -58629.276 312.37748 312.37748 45339.354 45339.354 -3610.5862 -3610.5862 Loop time of 140.224 on 1 procs for 1000 steps with 8000 atoms Performance: 0.616 ns/day, 38.951 hours/ns, 7.131 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 | 139.89 | 139.89 | 139.89 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050024 | 0.050024 | 0.050024 | 0.0 | 0.04 Output | 0.00010122 | 0.00010122 | 0.00010122 | 0.0 | 0.00 Modify | 0.2582 | 0.2582 | 0.2582 | 0.0 | 0.18 Other | | 0.02959 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51981e+06 ave 1.51981e+06 max 1.51981e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519812 Ave neighs/atom = 189.9765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892315929457, Press = -5.05390646886777 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58306.292 -58306.292 -58629.276 -58629.276 312.37748 312.37748 45339.354 45339.354 -3610.5862 -3610.5862 24000 -58305.066 -58305.066 -58627.686 -58627.686 312.02591 312.02591 45279.019 45279.019 2311.8083 2311.8083 Loop time of 140.488 on 1 procs for 1000 steps with 8000 atoms Performance: 0.615 ns/day, 39.024 hours/ns, 7.118 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 | 140.15 | 140.15 | 140.15 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050437 | 0.050437 | 0.050437 | 0.0 | 0.04 Output | 9.7244e-05 | 9.7244e-05 | 9.7244e-05 | 0.0 | 0.00 Modify | 0.25862 | 0.25862 | 0.25862 | 0.0 | 0.18 Other | | 0.02955 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51977e+06 ave 1.51977e+06 max 1.51977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519768 Ave neighs/atom = 189.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900440587009, Press = 1.66690583776218 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58305.066 -58305.066 -58627.686 -58627.686 312.02591 312.02591 45279.019 45279.019 2311.8083 2311.8083 25000 -58308.395 -58308.395 -58632.103 -58632.103 313.07843 313.07843 45302.021 45302.021 -138.23984 -138.23984 Loop time of 140.454 on 1 procs for 1000 steps with 8000 atoms Performance: 0.615 ns/day, 39.015 hours/ns, 7.120 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 | 140.12 | 140.12 | 140.12 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050085 | 0.050085 | 0.050085 | 0.0 | 0.04 Output | 9.3988e-05 | 9.3988e-05 | 9.3988e-05 | 0.0 | 0.00 Modify | 0.25833 | 0.25833 | 0.25833 | 0.0 | 0.18 Other | | 0.02948 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519870 Ave neighs/atom = 189.98375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892479001951, Press = -5.37195489706687 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58308.395 -58308.395 -58632.103 -58632.103 313.07843 313.07843 45302.021 45302.021 -138.23984 -138.23984 26000 -58304.749 -58304.749 -58629.697 -58629.697 314.27801 314.27801 45309.958 45309.958 -658.04928 -658.04928 Loop time of 140.302 on 1 procs for 1000 steps with 8000 atoms Performance: 0.616 ns/day, 38.973 hours/ns, 7.127 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 | 139.96 | 139.96 | 139.96 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050352 | 0.050352 | 0.050352 | 0.0 | 0.04 Output | 8.8056e-05 | 8.8056e-05 | 8.8056e-05 | 0.0 | 0.00 Modify | 0.25841 | 0.25841 | 0.25841 | 0.0 | 0.18 Other | | 0.02929 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519816 Ave neighs/atom = 189.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928150228777, Press = -0.811476660456823 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58304.749 -58304.749 -58629.697 -58629.697 314.27801 314.27801 45309.958 45309.958 -658.04928 -658.04928 27000 -58297.772 -58297.772 -58625.44 -58625.44 316.90854 316.90854 45300.823 45300.823 505.86943 505.86943 Loop time of 140.636 on 1 procs for 1000 steps with 8000 atoms Performance: 0.614 ns/day, 39.066 hours/ns, 7.111 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 | 140.3 | 140.3 | 140.3 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050313 | 0.050313 | 0.050313 | 0.0 | 0.04 Output | 9.4258e-05 | 9.4258e-05 | 9.4258e-05 | 0.0 | 0.00 Modify | 0.25846 | 0.25846 | 0.25846 | 0.0 | 0.18 Other | | 0.02941 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.5198e+06 ave 1.5198e+06 max 1.5198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519800 Ave neighs/atom = 189.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.962575684753, Press = -2.31587481133629 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58297.772 -58297.772 -58625.44 -58625.44 316.90854 316.90854 45300.823 45300.823 505.86943 505.86943 28000 -58311.081 -58311.081 -58629.852 -58629.852 308.30287 308.30287 45302.81 45302.81 -179.76444 -179.76444 Loop time of 140.643 on 1 procs for 1000 steps with 8000 atoms Performance: 0.614 ns/day, 39.067 hours/ns, 7.110 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 | 140.3 | 140.3 | 140.3 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049988 | 0.049988 | 0.049988 | 0.0 | 0.04 Output | 9.3467e-05 | 9.3467e-05 | 9.3467e-05 | 0.0 | 0.00 Modify | 0.25846 | 0.25846 | 0.25846 | 0.0 | 0.18 Other | | 0.02918 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.5198e+06 ave 1.5198e+06 max 1.5198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519800 Ave neighs/atom = 189.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.01630397654, Press = -2.21089852138175 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58311.081 -58311.081 -58629.852 -58629.852 308.30287 308.30287 45302.81 45302.81 -179.76444 -179.76444 29000 -58304.532 -58304.532 -58632.811 -58632.811 317.49909 317.49909 45298.382 45298.382 258.3588 258.3588 Loop time of 140.431 on 1 procs for 1000 steps with 8000 atoms Performance: 0.615 ns/day, 39.009 hours/ns, 7.121 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 | 140.09 | 140.09 | 140.09 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049818 | 0.049818 | 0.049818 | 0.0 | 0.04 Output | 9.1573e-05 | 9.1573e-05 | 9.1573e-05 | 0.0 | 0.00 Modify | 0.25868 | 0.25868 | 0.25868 | 0.0 | 0.18 Other | | 0.02932 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519854 Ave neighs/atom = 189.98175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.049016306005, Press = -2.07356077308944 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58304.532 -58304.532 -58632.811 -58632.811 317.49909 317.49909 45298.382 45298.382 258.3588 258.3588 30000 -58309.611 -58309.611 -58628.848 -58628.848 308.75412 308.75412 45312.001 45312.001 -921.65513 -921.65513 Loop time of 140.599 on 1 procs for 1000 steps with 8000 atoms Performance: 0.615 ns/day, 39.055 hours/ns, 7.112 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 | 140.26 | 140.26 | 140.26 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050128 | 0.050128 | 0.050128 | 0.0 | 0.04 Output | 9.1853e-05 | 9.1853e-05 | 9.1853e-05 | 0.0 | 0.00 Modify | 0.25858 | 0.25858 | 0.25858 | 0.0 | 0.18 Other | | 0.02938 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519866 Ave neighs/atom = 189.98325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.10108520467, Press = -2.60660449066398 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58309.611 -58309.611 -58628.848 -58628.848 308.75412 308.75412 45312.001 45312.001 -921.65513 -921.65513 31000 -58301.896 -58301.896 -58629.742 -58629.742 317.08081 317.08081 45285.645 45285.645 1626.4056 1626.4056 Loop time of 140.385 on 1 procs for 1000 steps with 8000 atoms Performance: 0.615 ns/day, 38.996 hours/ns, 7.123 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 | 140.05 | 140.05 | 140.05 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050432 | 0.050432 | 0.050432 | 0.0 | 0.04 Output | 9.3657e-05 | 9.3657e-05 | 9.3657e-05 | 0.0 | 0.00 Modify | 0.25862 | 0.25862 | 0.25862 | 0.0 | 0.18 Other | | 0.02932 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.5198e+06 ave 1.5198e+06 max 1.5198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519796 Ave neighs/atom = 189.9745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.094978686783, Press = -0.404994461741755 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58301.896 -58301.896 -58629.742 -58629.742 317.08081 317.08081 45285.645 45285.645 1626.4056 1626.4056 32000 -58307.614 -58307.614 -58631.923 -58631.923 313.66006 313.66006 45312.317 45312.317 -1059.7372 -1059.7372 Loop time of 140.677 on 1 procs for 1000 steps with 8000 atoms Performance: 0.614 ns/day, 39.077 hours/ns, 7.108 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 | 140.34 | 140.34 | 140.34 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050139 | 0.050139 | 0.050139 | 0.0 | 0.04 Output | 9.3066e-05 | 9.3066e-05 | 9.3066e-05 | 0.0 | 0.00 Modify | 0.25841 | 0.25841 | 0.25841 | 0.0 | 0.18 Other | | 0.02936 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519842 Ave neighs/atom = 189.98025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.145115565944, Press = -4.32333035685682 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58307.614 -58307.614 -58631.923 -58631.923 313.66006 313.66006 45312.317 45312.317 -1059.7372 -1059.7372 33000 -58300.838 -58300.838 -58629.218 -58629.218 317.59713 317.59713 45313.138 45313.138 -900.20266 -900.20266 Loop time of 140.681 on 1 procs for 1000 steps with 8000 atoms Performance: 0.614 ns/day, 39.078 hours/ns, 7.108 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 | 140.34 | 140.34 | 140.34 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050119 | 0.050119 | 0.050119 | 0.0 | 0.04 Output | 9.3376e-05 | 9.3376e-05 | 9.3376e-05 | 0.0 | 0.00 Modify | 0.25835 | 0.25835 | 0.25835 | 0.0 | 0.18 Other | | 0.02919 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.5198e+06 ave 1.5198e+06 max 1.5198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519802 Ave neighs/atom = 189.97525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.164775225253, Press = 1.08581080846743 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58300.838 -58300.838 -58629.218 -58629.218 317.59713 317.59713 45313.138 45313.138 -900.20266 -900.20266 34000 -58307.819 -58307.819 -58629.849 -58629.849 311.45542 311.45542 45268.451 45268.451 3180.2327 3180.2327 Loop time of 140.665 on 1 procs for 1000 steps with 8000 atoms Performance: 0.614 ns/day, 39.074 hours/ns, 7.109 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 | 140.33 | 140.33 | 140.33 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050149 | 0.050149 | 0.050149 | 0.0 | 0.04 Output | 9.1633e-05 | 9.1633e-05 | 9.1633e-05 | 0.0 | 0.00 Modify | 0.25837 | 0.25837 | 0.25837 | 0.0 | 0.18 Other | | 0.02943 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519856 Ave neighs/atom = 189.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.175698279097, Press = -3.66404590456716 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58307.819 -58307.819 -58629.849 -58629.849 311.45542 311.45542 45268.451 45268.451 3180.2327 3180.2327 35000 -58303.058 -58303.058 -58632.522 -58632.522 318.64526 318.64526 45332.746 45332.746 -2971.4682 -2971.4682 Loop time of 140.732 on 1 procs for 1000 steps with 8000 atoms Performance: 0.614 ns/day, 39.092 hours/ns, 7.106 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 | 140.39 | 140.39 | 140.39 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050327 | 0.050327 | 0.050327 | 0.0 | 0.04 Output | 8.5381e-05 | 8.5381e-05 | 8.5381e-05 | 0.0 | 0.00 Modify | 0.2586 | 0.2586 | 0.2586 | 0.0 | 0.18 Other | | 0.02932 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519844 Ave neighs/atom = 189.9805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.175114106587, Press = -1.50621476089587 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58303.058 -58303.058 -58632.522 -58632.522 318.64526 318.64526 45332.746 45332.746 -2971.4682 -2971.4682 36000 -58307.857 -58307.857 -58635.252 -58635.252 316.64427 316.64427 45287.887 45287.887 1067.7828 1067.7828 Loop time of 140.657 on 1 procs for 1000 steps with 8000 atoms Performance: 0.614 ns/day, 39.071 hours/ns, 7.109 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 | 140.32 | 140.32 | 140.32 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050174 | 0.050174 | 0.050174 | 0.0 | 0.04 Output | 8.9909e-05 | 8.9909e-05 | 8.9909e-05 | 0.0 | 0.00 Modify | 0.25838 | 0.25838 | 0.25838 | 0.0 | 0.18 Other | | 0.02932 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51979e+06 ave 1.51979e+06 max 1.51979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519790 Ave neighs/atom = 189.97375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.17225890843, Press = -1.10930855230669 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58307.857 -58307.857 -58635.252 -58635.252 316.64427 316.64427 45287.887 45287.887 1067.7828 1067.7828 37000 -58315.425 -58315.425 -58630.979 -58630.979 305.19252 305.19252 45304.758 45304.758 -530.89838 -530.89838 Loop time of 140.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.614 ns/day, 39.064 hours/ns, 7.111 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 | 140.29 | 140.29 | 140.29 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050086 | 0.050086 | 0.050086 | 0.0 | 0.04 Output | 9.1363e-05 | 9.1363e-05 | 9.1363e-05 | 0.0 | 0.00 Modify | 0.2586 | 0.2586 | 0.2586 | 0.0 | 0.18 Other | | 0.02935 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519874 Ave neighs/atom = 189.98425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.154569068451, Press = -2.14180401181847 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58315.425 -58315.425 -58630.979 -58630.979 305.19252 305.19252 45304.758 45304.758 -530.89838 -530.89838 38000 -58305.965 -58305.965 .788 254.98178 254.98178 45250.18 45250.18 -1086.7433 -1086.7433 Loop time of 140.622 on 1 procs for 1000 steps with 8000 atoms Performance: 0.614 ns/day, 39.062 hours/ns, 7.111 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 | 140.29 | 140.29 | 140.29 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050151 | 0.050151 | 0.050151 | 0.0 | 0.04 Output | 0.00019387 | 0.00019387 | 0.00019387 | 0.0 | 0.00 Modify | 0.25517 | 0.25517 | 0.25517 | 0.0 | 0.18 Other | | 0.02973 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519946 Ave neighs/atom = 189.99325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.49182012293, Press = -0.499957668251435 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58432.149 -58432.149 -58695.788 -58695.788 254.98178 254.98178 45250.18 45250.18 -1086.7433 -1086.7433 39000 -58438.64 -58438.64 -58698.919 -58698.919 251.73216 251.73216 45217.86 45217.86 1712.5005 1712.5005 Loop time of 140.509 on 1 procs for 1000 steps with 8000 atoms Performance: 0.615 ns/day, 39.030 hours/ns, 7.117 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 | 140.17 | 140.17 | 140.17 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050195 | 0.050195 | 0.050195 | 0.0 | 0.04 Output | 9.1632e-05 | 9.1632e-05 | 9.1632e-05 | 0.0 | 0.00 Modify | 0.25437 | 0.25437 | 0.25437 | 0.0 | 0.18 Other | | 0.02932 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519972 Ave neighs/atom = 189.9965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.465688491834, Press = 1.29748608831954 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58438.64 -58438.64 -58698.919 -58698.919 251.73216 251.73216 45217.86 45217.86 1712.5005 1712.5005 40000 -58430.561 -58430.561 -58691.444 -58691.444 252.31693 252.31693 45251.023 45251.023 -900.72846 -900.72846 Loop time of 140.746 on 1 procs for 1000 steps with 8000 atoms Performance: 0.614 ns/day, 39.096 hours/ns, 7.105 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 | 140.42 | 140.42 | 140.42 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049908 | 0.049908 | 0.049908 | 0.0 | 0.04 Output | 9.2224e-05 | 9.2224e-05 | 9.2224e-05 | 0.0 | 0.00 Modify | 0.25285 | 0.25285 | 0.25285 | 0.0 | 0.18 Other | | 0.02745 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.9955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.445049509061, Press = 1.66962219378361 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58430.561 -58430.561 -58691.444 -58691.444 252.31693 252.31693 45251.023 45251.023 -900.72846 -900.72846 41000 -58437.64 -58437.64 -58696.359 -58696.359 250.22412 250.22412 45241.779 45241.779 -442.54662 -442.54662 Loop time of 141.655 on 1 procs for 1000 steps with 8000 atoms Performance: 0.610 ns/day, 39.349 hours/ns, 7.059 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 | 141.32 | 141.32 | 141.32 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049673 | 0.049673 | 0.049673 | 0.0 | 0.04 Output | 7.956e-05 | 7.956e-05 | 7.956e-05 | 0.0 | 0.00 Modify | 0.25345 | 0.25345 | 0.25345 | 0.0 | 0.18 Other | | 0.0278 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519954 Ave neighs/atom = 189.99425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.405859627814, Press = -0.225066111370589 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58437.64 -58437.64 -58696.359 -58696.359 250.22412 250.22412 45241.779 45241.779 -442.54662 -442.54662 42000 -58430.49 -58430.49 -58693.781 -58693.781 254.64557 254.64557 45203.438 45203.438 3563.0003 3563.0003 Loop time of 141.634 on 1 procs for 1000 steps with 8000 atoms Performance: 0.610 ns/day, 39.343 hours/ns, 7.060 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 | 141.3 | 141.3 | 141.3 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049637 | 0.049637 | 0.049637 | 0.0 | 0.04 Output | 9.3025e-05 | 9.3025e-05 | 9.3025e-05 | 0.0 | 0.00 Modify | 0.25394 | 0.25394 | 0.25394 | 0.0 | 0.18 Other | | 0.02739 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519984 Ave neighs/atom = 189.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.37331153968, Press = 1.97232778547997 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58430.49 -58430.49 -58693.781 -58693.781 254.64557 254.64557 45203.438 45203.438 3563.0003 3563.0003 43000 -58430.048 -58430.048 -58692.943 -58692.943 254.26255 254.26255 45277.818 45277.818 -3553.7846 -3553.7846 Loop time of 141.269 on 1 procs for 1000 steps with 8000 atoms Performance: 0.612 ns/day, 39.241 hours/ns, 7.079 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 | 140.94 | 140.94 | 140.94 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04938 | 0.04938 | 0.04938 | 0.0 | 0.03 Output | 9.6833e-05 | 9.6833e-05 | 9.6833e-05 | 0.0 | 0.00 Modify | 0.25331 | 0.25331 | 0.25331 | 0.0 | 0.18 Other | | 0.02745 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519966 Ave neighs/atom = 189.99575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.354028799575, Press = 2.39025917554625 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58430.048 -58430.048 -58692.943 -58692.943 254.26255 254.26255 45277.818 45277.818 -3553.7846 -3553.7846 44000 -58434.392 -58434.392 -58696.825 -58696.825 253.81459 253.81459 45241.285 45241.285 -358.05823 -358.05823 Loop time of 140.997 on 1 procs for 1000 steps with 8000 atoms Performance: 0.613 ns/day, 39.166 hours/ns, 7.092 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 | 140.67 | 140.67 | 140.67 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049222 | 0.049222 | 0.049222 | 0.0 | 0.03 Output | 9.3306e-05 | 9.3306e-05 | 9.3306e-05 | 0.0 | 0.00 Modify | 0.25359 | 0.25359 | 0.25359 | 0.0 | 0.18 Other | | 0.0275 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519946 Ave neighs/atom = 189.99325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.35452358932, Press = -0.285938937544416 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58434.392 -58434.392 -58696.825 -58696.825 253.81459 253.81459 45241.285 45241.285 -358.05823 -358.05823 45000 -58429.989 -58429.989 -58690.236 -58690.236 251.70146 251.70146 45225.503 45225.503 1588.4963 1588.4963 Loop time of 140.964 on 1 procs for 1000 steps with 8000 atoms Performance: 0.613 ns/day, 39.157 hours/ns, 7.094 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 | 140.63 | 140.63 | 140.63 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049638 | 0.049638 | 0.049638 | 0.0 | 0.04 Output | 9.0782e-05 | 9.0782e-05 | 9.0782e-05 | 0.0 | 0.00 Modify | 0.25295 | 0.25295 | 0.25295 | 0.0 | 0.18 Other | | 0.02743 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519952 Ave neighs/atom = 189.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.347368963077, Press = 1.32829963624881 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58429.989 -58429.989 -58690.236 -58690.236 251.70146 251.70146 45225.503 45225.503 1588.4963 1588.4963 46000 -58434.115 -58434.115 -58692.841 -58692.841 250.23006 250.23006 45253.504 45253.504 -1311.6542 -1311.6542 Loop time of 140.852 on 1 procs for 1000 steps with 8000 atoms Performance: 0.613 ns/day, 39.125 hours/ns, 7.100 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 | 140.52 | 140.52 | 140.52 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049327 | 0.049327 | 0.049327 | 0.0 | 0.04 Output | 9.9638e-05 | 9.9638e-05 | 9.9638e-05 | 0.0 | 0.00 Modify | 0.25251 | 0.25251 | 0.25251 | 0.0 | 0.18 Other | | 0.02743 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519936 Ave neighs/atom = 189.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.313384284741, Press = 1.36369968444459 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58434.115 -58434.115 -58692.841 -58692.841 250.23006 250.23006 45253.504 45253.504 -1311.6542 -1311.6542 47000 -58433.334 -58433.334 -58697.851 -58697.851 255.83045 255.83045 45240.877 45240.877 -275.00097 -275.00097 Loop time of 140.941 on 1 procs for 1000 steps with 8000 atoms Performance: 0.613 ns/day, 39.150 hours/ns, 7.095 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 | 140.61 | 140.61 | 140.61 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049467 | 0.049467 | 0.049467 | 0.0 | 0.04 Output | 9.0099e-05 | 9.0099e-05 | 9.0099e-05 | 0.0 | 0.00 Modify | 0.25277 | 0.25277 | 0.25277 | 0.0 | 0.18 Other | | 0.0274 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519954 Ave neighs/atom = 189.99425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.312277136505, Press = -0.545902315612481 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58433.334 -58433.334 -58697.851 -58697.851 255.83045 255.83045 45240.877 45240.877 -275.00097 -275.00097 48000 -58426.772 -58426.772 -58692.162 -58692.162 256.67526 256.67526 45202.004 45202.004 3893.3018 3893.3018 Loop time of 141.027 on 1 procs for 1000 steps with 8000 atoms Performance: 0.613 ns/day, 39.174 hours/ns, 7.091 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 | 140.7 | 140.7 | 140.7 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049507 | 0.049507 | 0.049507 | 0.0 | 0.04 Output | 8.8307e-05 | 8.8307e-05 | 8.8307e-05 | 0.0 | 0.00 Modify | 0.25255 | 0.25255 | 0.25255 | 0.0 | 0.18 Other | | 0.02742 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519962 Ave neighs/atom = 189.99525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.326166650117, Press = 2.04341022698167 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58426.772 -58426.772 -58692.162 -58692.162 256.67526 256.67526 45202.004 45202.004 3893.3018 3893.3018 49000 -58436.887 -58436.887 -58698.188 -58698.188 252.72099 252.72099 45270.428 45270.428 -3296.6965 -3296.6965 Loop time of 141.022 on 1 procs for 1000 steps with 8000 atoms Performance: 0.613 ns/day, 39.173 hours/ns, 7.091 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 | 140.69 | 140.69 | 140.69 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049455 | 0.049455 | 0.049455 | 0.0 | 0.04 Output | 9.6351e-05 | 9.6351e-05 | 9.6351e-05 | 0.0 | 0.00 Modify | 0.25217 | 0.25217 | 0.25217 | 0.0 | 0.18 Other | | 0.02735 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.9955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.329772154171, Press = 1.80484112620222 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58436.887 -58436.887 -58698.188 -58698.188 252.72099 252.72099 45270.428 45270.428 -3296.6965 -3296.6965 50000 -58429.306 -58429.306 -58692.791 -58692.791 254.83326 254.83326 45241.589 45241.589 -28.195835 -28.195835 Loop time of 140.994 on 1 procs for 1000 steps with 8000 atoms Performance: 0.613 ns/day, 39.165 hours/ns, 7.092 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 | 140.66 | 140.66 | 140.66 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049197 | 0.049197 | 0.049197 | 0.0 | 0.03 Output | 8.8587e-05 | 8.8587e-05 | 8.8587e-05 | 0.0 | 0.00 Modify | 0.25298 | 0.25298 | 0.25298 | 0.0 | 0.18 Other | | 0.02738 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519972 Ave neighs/atom = 189.9965 Neighbor list builds = 0 Dangerous builds = 0 45239.670620237 LAMMPS calculation completed