LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.072935 4.072935 4.072935 Created orthogonal box = (0 0 0) to (40.72935 40.72935 40.72935) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.72935 40.72935 40.72935) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 67565.1043772862 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_774911580446_001#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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15558.129 -15558.129 -15720 -15720 313.15 313.15 67565.104 67565.104 2558.9713 2558.9713 1000 -15388.049 -15388.049 -15555.418 -15555.418 323.78603 323.78603 68653.746 68653.746 1357.4138 1357.4138 Loop time of 36.2213 on 1 procs for 1000 steps with 4000 atoms Performance: 2.385 ns/day, 10.061 hours/ns, 27.608 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 | 36.067 | 36.067 | 36.067 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022513 | 0.022513 | 0.022513 | 0.0 | 0.06 Output | 0.00015852 | 0.00015852 | 0.00015852 | 0.0 | 0.00 Modify | 0.12035 | 0.12035 | 0.12035 | 0.0 | 0.33 Other | | 0.01078 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15388.049 -15388.049 -15555.418 -15555.418 323.78603 323.78603 68653.746 68653.746 1357.4138 1357.4138 2000 -15401.033 -15401.033 -15563.927 -15563.927 315.12993 315.12993 68704.096 68704.096 -817.61616 -817.61616 Loop time of 37.5184 on 1 procs for 1000 steps with 4000 atoms Performance: 2.303 ns/day, 10.422 hours/ns, 26.654 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 | 37.367 | 37.367 | 37.367 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02184 | 0.02184 | 0.02184 | 0.0 | 0.06 Output | 4.9733e-05 | 4.9733e-05 | 4.9733e-05 | 0.0 | 0.00 Modify | 0.11867 | 0.11867 | 0.11867 | 0.0 | 0.32 Other | | 0.01037 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270398 ave 270398 max 270398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270398 Ave neighs/atom = 67.5995 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15401.033 -15401.033 -15563.927 -15563.927 315.12993 315.12993 68704.096 68704.096 -817.61616 -817.61616 3000 -15396.706 -15396.706 -15563.18 -15563.18 322.05441 322.05441 68681.486 68681.486 -124.42824 -124.42824 Loop time of 37.4485 on 1 procs for 1000 steps with 4000 atoms Performance: 2.307 ns/day, 10.402 hours/ns, 26.703 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 | 37.298 | 37.298 | 37.298 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021863 | 0.021863 | 0.021863 | 0.0 | 0.06 Output | 3.211e-05 | 3.211e-05 | 3.211e-05 | 0.0 | 0.00 Modify | 0.1182 | 0.1182 | 0.1182 | 0.0 | 0.32 Other | | 0.01032 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270384 ave 270384 max 270384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270384 Ave neighs/atom = 67.596 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15396.706 -15396.706 -15563.18 -15563.18 322.05441 322.05441 68681.486 68681.486 -124.42824 -124.42824 4000 -15399.532 -15399.532 -15562.735 -15562.735 315.72632 315.72632 68639.501 68639.501 968.40991 968.40991 Loop time of 37.319 on 1 procs for 1000 steps with 4000 atoms Performance: 2.315 ns/day, 10.366 hours/ns, 26.796 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 | 37.168 | 37.168 | 37.168 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021772 | 0.021772 | 0.021772 | 0.0 | 0.06 Output | 5.0445e-05 | 5.0445e-05 | 5.0445e-05 | 0.0 | 0.00 Modify | 0.1182 | 0.1182 | 0.1182 | 0.0 | 0.32 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270292 ave 270292 max 270292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270292 Ave neighs/atom = 67.573 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15399.532 -15399.532 -15562.735 -15562.735 315.72632 315.72632 68639.501 68639.501 968.40991 968.40991 5000 -15398.92 -15398.92 -15564.069 -15564.069 319.49242 319.49242 68631.885 68631.885 1081.4037 1081.4037 Loop time of 37.2391 on 1 procs for 1000 steps with 4000 atoms Performance: 2.320 ns/day, 10.344 hours/ns, 26.853 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 | 37.089 | 37.089 | 37.089 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021798 | 0.021798 | 0.021798 | 0.0 | 0.06 Output | 2.8534e-05 | 2.8534e-05 | 2.8534e-05 | 0.0 | 0.00 Modify | 0.1181 | 0.1181 | 0.1181 | 0.0 | 0.32 Other | | 0.01048 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270808 ave 270808 max 270808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270808 Ave neighs/atom = 67.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.42843792446, Press = 47.0162198673031 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15398.92 -15398.92 -15564.069 -15564.069 319.49242 319.49242 68631.885 68631.885 1081.4037 1081.4037 6000 -15396.319 -15396.319 -15560.101 -15560.101 316.84854 316.84854 68693.01 68693.01 78.692689 78.692689 Loop time of 37.2587 on 1 procs for 1000 steps with 4000 atoms Performance: 2.319 ns/day, 10.350 hours/ns, 26.839 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 | 37.105 | 37.105 | 37.105 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021904 | 0.021904 | 0.021904 | 0.0 | 0.06 Output | 4.3612e-05 | 4.3612e-05 | 4.3612e-05 | 0.0 | 0.00 Modify | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.33 Other | | 0.01055 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270786 ave 270786 max 270786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270786 Ave neighs/atom = 67.6965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.848652955473, Press = 26.829320894539 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15396.319 -15396.319 -15560.101 -15560.101 316.84854 316.84854 68693.01 68693.01 78.692689 78.692689 7000 -15396.21 -15396.21 -15558.952 -15558.952 314.83477 314.83477 68753.453 68753.453 -1166.9213 -1166.9213 Loop time of 37.217 on 1 procs for 1000 stesteps with 4000 atoms Performance: 2.337 ns/day, 10.269 hours/ns, 27.050 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 | 36.814 | 36.814 | 36.814 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022397 | 0.022397 | 0.022397 | 0.0 | 0.06 Output | 3.0227e-05 | 3.0227e-05 | 3.0227e-05 | 0.0 | 0.00 Modify | 0.12148 | 0.12148 | 0.12148 | 0.0 | 0.33 Other | | 0.01031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272084 ave 272084 max 272084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272084 Ave neighs/atom = 68.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.020459791203, Press = 7.54917064689053 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15436.54 -15436.54 -15580.951 -15580.951 279.37209 279.37209 68516.259 68516.259 1340.5082 1340.5082 8000 -15442.414 -15442.414 -15582.266 -15582.266 270.55349 270.55349 68493.214 68493.214 1725.557 1725.557 Loop time of 37.3508 on 1 procs for 1000 steps with 4000 atoms Performance: 2.313 ns/day, 10.375 hours/ns, 26.773 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 | 37.188 | 37.188 | 37.188 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024015 | 0.024015 | 0.024015 | 0.0 | 0.06 Output | 4.4774e-05 | 4.4774e-05 | 4.4774e-05 | 0.0 | 0.00 Modify | 0.12357 | 0.12357 | 0.12357 | 0.0 | 0.33 Other | | 0.0152 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272532 ave 272532 max 272532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272532 Ave neighs/atom = 68.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.005455720822, Press = -4.40929502091293 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15442.414 -15442.414 -15582.266 -15582.266 270.55349 270.55349 68493.214 68493.214 1725.557 1725.557 9000 -15437.201 -15437.201 -15579.155 -15579.155 274.61985 274.61985 68574.513 68574.513 174.15951 174.15951 Loop time of 37.6605 on 1 procs for 1000 steps with 4000 atoms Performance: 2.294 ns/day, 10.461 hours/ns, 26.553 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 | 37.502 | 37.502 | 37.502 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022733 | 0.022733 | 0.022733 | 0.0 | 0.06 Output | 4.3401e-05 | 4.3401e-05 | 4.3401e-05 | 0.0 | 0.00 Modify | 0.12381 | 0.12381 | 0.12381 | 0.0 | 0.33 Other | | 0.01241 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272822 ave 272822 max 272822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272822 Ave neighs/atom = 68.2055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.664376283712, Press = -3.9298253019341 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15437.201 -15437.201 -15579.155 -15579.155 274.61985 274.61985 68574.513 68574.513 174.15951 174.15951 10000 -15439.221 -15439.221 -15580.465 -15580.465 273.24455 273.24455 68559.434 68559.434 363.49678 363.49678 Loop time of 37.6305 on 1 procs for 1000 steps with 4000 atoms Performance: 2.296 ns/day, 10.453 hours/ns, 26.574 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 | 37.469 | 37.469 | 37.469 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02337 | 0.02337 | 0.02337 | 0.0 | 0.06 Output | 4.5936e-05 | 4.5936e-05 | 4.5936e-05 | 0.0 | 0.00 Modify | 0.12406 | 0.12406 | 0.12406 | 0.0 | 0.33 Other | | 0.01398 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271956 ave 271956 max 271956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271956 Ave neighs/atom = 67.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.687232361295, Press = -3.30901984777262 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15439.221 -15439.221 -15580.465 -15580.465 273.24455 273.24455 68559.434 68559.434 363.49678 363.49678 11000 -15435.994 -15435.994 -15578.813 -15578.813 276.29282 276.29282 68566.932 68566.932 230.19808 230.19808 Loop time of 37.6541 on 1 procs for 1000 steps with 4000 atoms Performance: 2.295 ns/day, 10.459 hours/ns, 26.558 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 | 37.498 | 37.498 | 37.498 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022205 | 0.022205 | 0.022205 | 0.0 | 0.06 Output | 5.7748e-05 | 5.7748e-05 | 5.7748e-05 | 0.0 | 0.00 Modify | 0.12356 | 0.12356 | 0.12356 | 0.0 | 0.33 Other | | 0.01044 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272004 ave 272004 max 272004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272004 Ave neighs/atom = 68.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.676031035479, Press = 1.01381900596308 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15435.994 -15435.994 -15578.813 -15578.813 276.29282 276.29282 68566.932 68566.932 230.19808 230.19808 12000 -15439.885 -15439.885 -15578.587 -15578.587 268.32873 268.32873 68492.055 68492.055 2184.3692 2184.3692 Loop time of 37.6436 on 1 procs for 1000 steps with 4000 atoms Performance: 2.295 ns/day, 10.457 hours/ns, 26.565 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 | 37.486 | 37.486 | 37.486 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022551 | 0.022551 | 0.022551 | 0.0 | 0.06 Output | 4.0296e-05 | 4.0296e-05 | 4.0296e-05 | 0.0 | 0.00 Modify | 0.12377 | 0.12377 | 0.12377 | 0.0 | 0.33 Other | | 0.01161 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271810 ave 271810 max 271810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271810 Ave neighs/atom = 67.9525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.819845372027, Press = -0.934178720454172 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15439.885 -15439.885 -15578.587 -15578.587 268.32873 268.32873 68492.055 68492.055 2184.3692 2184.3692 13000 -15437.591 -15437.591 -15577.919 -15577.919 271.47408 271.47408 68535.496 68535.496 1347.273 1347.273 Loop time of 37.3985 on 1 procs for 1000 steps with 4000 atoms Performance: 2.310 ns/day, 10.388 hours/ns, 26.739 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 | 37.243 | 37.243 | 37.243 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022039 | 0.022039 | 0.022039 | 0.0 | 0.06 Output | 2.8904e-05 | 2.8904e-05 | 2.8904e-05 | 0.0 | 0.00 Modify | 0.12272 | 0.12272 | 0.12272 | 0.0 | 0.33 Other | | 0.01038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272650 ave 272650 max 272650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272650 Ave neighs/atom = 68.1625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.068539129973, Press = -3.2498049090985 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15437.591 -15437.591 -15577.919 -15577.919 271.47408 271.47408 68535.496 68535.496 1347.273 1347.273 14000 -15440.784 -15440.784 -15580.398 -15580.398 270.09267 270.09267 68607.835 68607.835 -1001.9434 -1001.9434 Loop time of 37.503 on 1 procs for 1000 steps with 4000 atoms Performance: 2.304 ns/day, 10.418 hours/ns, 26.665 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 | 37.347 | 37.347 | 37.347 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022233 | 0.022233 | 0.022233 | 0.0 | 0.06 Output | 4.1949e-05 | 4.1949e-05 | 4.1949e-05 | 0.0 | 0.00 Modify | 0.12333 | 0.12333 | 0.12333 | 0.0 | 0.33 Other | | 0.01042 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272196 ave 272196 max 272196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272196 Ave neighs/atom = 68.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.120412158151, Press = -5.48902088130201 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15440.784 -15440.784 -15580.398 -15580.398 270.09267 270.09267 68607.835 68607.835 -1001.9434 -1001.9434 15000 -15439.064 -15439.064 -15580.904 -15580.904 274.40029 274.40029 68591.799 68591.799 -702.34704 -702.34704 Loop time of 37.597 on 1 procs for 1000 steps with 4000 atoms Performance: 2.298 ns/day, 10.444 hours/ns, 26.598 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 | 37.44 | 37.44 | 37.44 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022438 | 0.022438 | 0.022438 | 0.0 | 0.06 Output | 3.2721e-05 | 3.2721e-05 | 3.2721e-05 | 0.0 | 0.00 Modify | 0.12337 | 0.12337 | 0.12337 | 0.0 | 0.33 Other | | 0.01151 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271904 ave 271904 max 271904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271904 Ave neighs/atom = 67.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.173587200875, Press = -0.671205580739479 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15439.064 -15439.064 -15580.904 -15580.904 274.40029 274.40029 68591.799 68591.799 -702.34704 -702.34704 16000 -15437.336 -15437.336 -15578.664 -15578.664 273.40954 273.40954 68540.965 68540.965 1002.4194 1002.4194 Loop time of 37.6794 on 1 procs for 1000 steps with 4000 atoms Performance: 2.293 ns/day, 10.467 hours/ns, 26.540 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 | 37.523 | 37.523 | 37.523 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022457 | 0.022457 | 0.022457 | 0.0 | 0.06 Output | 4.5094e-05 | 4.5094e-05 | 4.5094e-05 | 0.0 | 0.00 Modify | 0.12376 | 0.12376 | 0.12376 | 0.0 | 0.33 Other | | 0.01063 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271510 ave 271510 max 271510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271510 Ave neighs/atom = 67.8775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.173013667401, Press = 1.39458070083421 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15437.336 -15437.336 -15578.664 -15578.664 273.40954 273.40954 68540.965 68540.965 1002.4194 1002.4194 17000 -15443.451 -15443.451 -15580.403 -15580.403 264.94307 264.94307 68558.575 68558.575 129.49675 129.49675 Loop time of 37.8565 on 1 procs for 1000 steps with 4000 atoms Performance: 2.282 ns/day, 10.516 hours/ns, 26.416 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 | 37.699 | 37.699 | 37.699 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022463 | 0.022463 | 0.022463 | 0.0 | 0.06 Output | 4.2229e-05 | 4.2229e-05 | 4.2229e-05 | 0.0 | 0.00 Modify | 0.1243 | 0.1243 | 0.1243 | 0.0 | 0.33 Other | | 0.01115 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: : 5839 ave 5839 max 5839 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: 269512 ave 269512 max 269512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269512 Ave neighs/atom = 67.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.776908184767, Press = -4.23340512413065 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15371.265 -15371.265 -15549.754 -15549.754 345.29892 345.29892 68683.101 68683.101 1984.0578 1984.0578 18000 -15379.316 -15379.316 -15551.726 -15551.726 333.53985 333.53985 68748.15 68748.15 -223.11727 -223.11727 Loop time of 37.2577 on 1 procs for 1000 steps with 4000 atoms Performance: 2.319 ns/day, 10.349 hours/ns, 26.840 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 | 37.104 | 37.104 | 37.104 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021645 | 0.021645 | 0.021645 | 0.0 | 0.06 Output | 6.919e-05 | 6.919e-05 | 6.919e-05 | 0.0 | 0.00 Modify | 0.12164 | 0.12164 | 0.12164 | 0.0 | 0.33 Other | | 0.01044 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 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: 270074 ave 270074 max 270074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270074 Ave neighs/atom = 67.5185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.852034801076, Press = -0.0970895802427745 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15379.316 -15379.316 -15551.726 -15551.726 333.53985 333.53985 68748.15 68748.15 -223.11727 -223.11727 19000 -15377.807 -15377.807 -15549.211 -15549.211 331.59172 331.59172 68810.594 68810.594 -1357.9149 -1357.9149 Loop time of 37.2024 on 1 procs for 1000 steps with 4000 atoms Performance: 2.322 ns/day, 10.334 hours/ns, 26.880 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 | 37.048 | 37.048 | 37.048 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021753 | 0.021753 | 0.021753 | 0.0 | 0.06 Output | 5.34e-05 | 5.34e-05 | 5.34e-05 | 0.0 | 0.00 Modify | 0.12184 | 0.12184 | 0.12184 | 0.0 | 0.33 Other | | 0.01049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 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: 269494 ave 269494 max 269494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269494 Ave neighs/atom = 67.3735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.781558275036, Press = -2.26481254787708 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15377.807 -15377.807 -15549.211 -15549.211 331.59172 331.59172 68810.594 68810.594 -1357.9149 -1357.9149 20000 -15382.202 -15382.202 -15554.194 -15554.194 332.72981 332.72981 68715.273 68715.273 259.85473 259.85473 Loop time of 37.2294 on 1 procs for 1000 steps with 4000 atoms Performance: 2.321 ns/day, 10.342 hours/ns, 26.860 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 | 37.075 | 37.075 | 37.075 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021884 | 0.021884 | 0.021884 | 0.0 | 0.06 Output | 4.0125e-05 | 4.0125e-05 | 4.0125e-05 | 0.0 | 0.00 Modify | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.33 Other | | 0.01046 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 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: 268948 ave 268948 max 268948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268948 Ave neighs/atom = 67.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.754290696908, Press = -0.99024325988619 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15382.202 -15382.202 -15554.194 -15554.194 332.72981 332.72981 68715.273 68715.273 259.85473 259.85473 21000 -15375.288 -15375.288 -15550.108 -15550.108 338.20218 338.20218 68726.831 68726.831 576.8984 576.8984 Loop time of 37.2443 on 1 procs for 1000 steps with 4000 atoms Performance: 2.320 ns/day, 10.346 hours/ns, 26.850 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 | 37.09 | 37.09 | 37.09 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021685 | 0.021685 | 0.021685 | 0.0 | 0.06 Output | 2.8854e-05 | 2.8854e-05 | 2.8854e-05 | 0.0 | 0.00 Modify | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.33 Other | | 0.01046 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270028 ave 270028 max 270028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270028 Ave neighs/atom = 67.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.651665422112, Press = 0.154334719842773 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15375.288 -15375.288 -15550.108 -15550.108 338.20218 338.20218 68726.831 68726.831 576.8984 576.8984 22000 -15384.894 -15384.894 -15554.039 -15554.039 327.22292 327.22292 68660.413 68660.413 1791.7974 1791.7974 Loop time of 37.2527 on 1 procs for 1000 steps with 4000 atoms Performance: 2.319 ns/day, 10.348 hours/ns, 26.844 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.099 | 37.099 | 37.099 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021718 | 0.021718 | 0.021718 | 0.0 | 0.06 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.12175 | 0.12175 | 0.12175 | 0.0 | 0.33 Other | | 0.01046 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269644 ave 269644 max 269644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269644 Ave neighs/atom = 67.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.568794976647, Press = 2.46709356478546 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15384.894 -15384.894 -15554.039 -15554.039 327.22292 327.22292 68660.413 68660.413 1791.7974 1791.7974 23000 -15375.023 -15375.023 -15548.919 -15548.919 336.41338 336.41338 68824.221 68824.221 -1812.6338 -1812.6338 Loop time of 37.2557 on 1 procs for 1000 steps with 4000 atoms Performance: 2.319 ns/day, 10.349 hours/ns, 26.841 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 | 37.102 | 37.102 | 37.102 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021675 | 0.021675 | 0.021675 | 0.0 | 0.06 Output | 2.8734e-05 | 2.8734e-05 | 2.8734e-05 | 0.0 | 0.00 Modify | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.33 Other | | 0.0104 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270420 ave 270420 max 270420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270420 Ave neighs/atom = 67.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.506475726388, Press = 0.388733717010628 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15375.023 -15375.023 -15548.919 -15548.919 336.41338 336.41338 68824.221 68824.221 -1812.6338 -1812.6338 24000 -15381.767 -15381.767 -15554.151 -15554.151 333.48884 333.48884 68724.366 68724.366 298.92125 298.92125 Loop time of 37.1868 on 1 procs for 1000 steps with 4000 atoms Performance: 2.323 ns/day, 10.330 hours/ns, 26.891 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 | 37.033 | 37.033 | 37.033 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021731 | 0.021731 | 0.021731 | 0.0 | 0.06 Output | 4.9031e-05 | 4.9031e-05 | 4.9031e-05 | 0.0 | 0.00 Modify | 0.12174 | 0.12174 | 0.12174 | 0.0 | 0.33 Other | | 0.01045 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268964 ave 268964 max 268964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268964 Ave neighs/atom = 67.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.500950954888, Press = -1.92175312562356 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15381.767 -15381.767 -15554.151 -15554.151 333.48884 333.48884 68724.366 68724.366 298.92125 298.92125 25000 -15377.543 -15377.543 -15551.542 -15551.542 336.61125 336.61125 68775.851 68775.851 -747.51813 -747.51813 Loop time of 37.2205 on 1 procs for 1000 steps with 4000 atoms Performance: 2.321 ns/day, 10.339 hours/ns, 26.867 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 | 37.067 | 37.067 | 37.067 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021583 | 0.021583 | 0.021583 | 0.0 | 0.06 Output | 3.8282e-05 | 3.8282e-05 | 3.8282e-05 | 0.0 | 0.00 Modify | 0.12164 | 0.12164 | 0.12164 | 0.0 | 0.33 Other | | 0.01046 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269754 ave 269754 max 269754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269754 Ave neighs/atom = 67.4385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.410752680972, Press = 0.600698945399992 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15377.543 -15377.543 -15551.542 -15551.542 336.61125 336.61125 68775.851 68775.851 -747.51813 -747.51813 26000 -15376.666 -15376.666 -15552.517 -15552.517 340.19551 340.19551 68780.424 68780.424 -974.62577 -974.62577 Loop time of 37.1963 on 1 procs for 1000 steps with 4000 atoms Performance: 2.323 ns/day, 10.332 hours/ns, 26.884 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 | 37.042 | 37.042 | 37.042 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021763 | 0.021763 | 0.021763 | 0.0 | 0.06 Output | 3.3562e-05 | 3.3562e-05 | 3.3562e-05 | 0.0 | 0.00 Modify | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.33 Other | | 0.01042 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269420 ave 269420 max 269420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269420 Ave neighs/atom = 67.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.382274745861, Press = -1.61862816572001 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15376.666 -15376.666 -15552.517 -15552.517 340.19551 340.19551 68780.424 68780.424 -974.62577 -974.62577 27000 -15376.666 -15376.666 -15550.152 -15550.152 335.62088 335.62088 68748.228 68748.228 -42.565288 -42.565288 Loop time of 37.2332 on 1 procs for 1000 steps with 4000 atoms Performance: 2.321 ns/day, 10.343 hours/ns, 26.858 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 | 37.079 | 37.079 | 37.079 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021702 | 0.021702 | 0.021702 | 0.0 | 0.06 Output | 5.1767e-05 | 5.1767e-05 | 5.1767e-05 | 0.0 | 0.00 Modify | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.33 Other | | 0.01048 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269550 ave 269550 max 269550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269550 Ave neighs/atom = 67.3875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.276210374984, Press = -2.55157643701192 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15376.666 -15376.666 -15550.152 -15550.152 335.62088 335.62088 68748.228 68748.228 -42.565288 -42.565288 28000 -15378.408 -15378.408 -15551.887 -15551.887 335.60752 335.60752 68698.366 68698.366 1163.698 1163.698 Loop time of 37.2146 on 1 procs for 1000 steps with 4000 atoms Performance: 2.322 ns/day, 10.337 hours/ns, 26.871 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 | 37.061 | 37.061 | 37.061 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021672 | 0.021672 | 0.021672 | 0.0 | 0.06 Output | 3.709e-05 | 3.709e-05 | 3.709e-05 | 0.0 | 0.00 Modify | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.33 Other | | 0.0104 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 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: 269482 ave 269482 max 269482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269482 Ave neighs/atom = 67.3705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.221508136896, Press = -0.712699133159216 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15378.408 -15378.408 -15551.887 -15551.887 335.60752 335.60752 68698.366 68698.366 1163.698 1163.698 29000 -15374.544 -15374.544 -15550.221 -15550.221 339.85796 339.85796 68744.539 68744.539 305.83432 305.83432 Loop time of 37.2767 on 1 procs for 1000 steps with 4000 atoms Performance: 2.318 ns/day, 10.355 hours/ns, 26.826 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 | 37.123 | 37.123 | 37.123 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021558 | 0.021558 | 0.021558 | 0.0 | 0.06 Output | 3.3162e-05 | 3.3162e-05 | 3.3162e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.33 Other | | 0.01045 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269846 ave 269846 max 269846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269846 Ave neighs/atom = 67.4615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.245239558989, Press = 0.636991834649885 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15374.544 -15374.544 -15550.221 -15550.221 339.85796 339.85796 68744.539 68744.539 305.83432 305.83432 30000 -15378.547 -15378.547 -15552.351 -15552.351 336.23581 336.23581 68708.995 68708.995 847.13231 847.13231 Loop time of 37.2871 on 1 procs for 1000 steps with 4000 atoms Performance: 2.317 ns/day, 10.358 hours/ns, 26.819 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 | 37.133 | 37.133 | 37.133 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021675 | 0.021675 | 0.021675 | 0.0 | 0.06 Output | 3.6649e-05 | 3.6649e-05 | 3.6649e-05 | 0.0 | 0.00 Modify | 0.12159 | 0.12159 | 0.12159 | 0.0 | 0.33 Other | | 0.01042 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840 ave 5840 max 5840 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: 269822 ave 269822 max 269822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269822 Ave neighs/atom = 67.4555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.257397227657, Press = 0.973603758543646 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15378.547 -15378.547 -15552.351 -15552.351 336.23581 336.23581 68708.995 68708.995 847.13231 847.13231 31000 -15380.767 -15380.767 -15553.916 -15553.916 334.96735 334.96735 68725.173 68725.173 341.80201 341.80201 Loop time of 37.2705 on 1 procs for 1000 steps with 4000 atoms Performance: 2.318 ns/day, 10.353 hours/ns, 26.831 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg e | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.973 | 36.973 | 36.973 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021841 | 0.021841 | 0.021841 | 0.0 | 0.06 Output | 2.8303e-05 | 2.8303e-05 | 2.8303e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.33 Other | | 0.01055 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271368 ave 271368 max 271368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271368 Ave neighs/atom = 67.842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.367280330063, Press = -0.378577601209044 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15422.177 -15422.177 -15569.789 -15569.789 285.56562 285.56562 68634.671 68634.671 59.787419 59.787419 32000 -15417.573 -15417.573 -15569.608 -15569.608 294.12145 294.12145 68648.59 68648.59 -325.48701 -325.48701 Loop time of 37.1181 on 1 procs for 1000 steps with 4000 atoms Performance: 2.328 ns/day, 10.311 hours/ns, 26.941 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 | 36.964 | 36.964 | 36.964 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021741 | 0.021741 | 0.021741 | 0.0 | 0.06 Output | 3.7621e-05 | 3.7621e-05 | 3.7621e-05 | 0.0 | 0.00 Modify | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.33 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271340 ave 271340 max 271340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271340 Ave neighs/atom = 67.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.283036867138, Press = -1.12054236156902 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15417.573 -15417.573 -15569.608 -15569.608 294.12145 294.12145 68648.59 68648.59 -325.48701 -325.48701 33000 -15422.749 -15422.749 -15572.687 -15572.687 290.0665 290.0665 68597.037 68597.037 463.68551 463.68551 Loop time of 37.0485 on 1 procs for 1000 steps with 4000 atoms Performance: 2.332 ns/day, 10.291 hours/ns, 26.992 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 | 36.895 | 36.895 | 36.895 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021877 | 0.021877 | 0.021877 | 0.0 | 0.06 Output | 2.9535e-05 | 2.9535e-05 | 2.9535e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.33 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271016 ave 271016 max 271016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271016 Ave neighs/atom = 67.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.268773548496, Press = 0.474428694012589 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15422.749 -15422.749 -15572.687 -15572.687 290.0665 290.0665 68597.037 68597.037 463.68551 463.68551 34000 -15417.734 -15417.734 -15569.126 -15569.126 292.87968 292.87968 68617.489 68617.489 535.48412 535.48412 Loop time of 37.1349 on 1 procs for 1000 steps with 4000 atoms Performance: 2.327 ns/day, 10.315 hours/ns, 26.929 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 | 36.981 | 36.981 | 36.981 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021717 | 0.021717 | 0.021717 | 0.0 | 0.06 Output | 3.6258e-05 | 3.6258e-05 | 3.6258e-05 | 0.0 | 0.00 Modify | 0.12106 | 0.12106 | 0.12106 | 0.0 | 0.33 Other | | 0.01056 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271666 ave 271666 max 271666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271666 Ave neighs/atom = 67.9165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.188935769154, Press = -0.799726182135116 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15417.734 -15417.734 -15569.126 -15569.126 292.87968 292.87968 68617.489 68617.489 535.48412 535.48412 35000 -15418.492 -15418.492 -15572.371 -15572.371 297.68964 297.68964 68676.638 68676.638 -1347.6031 -1347.6031 Loop time of 37.1106 on 1 procs for 1000 steps with 4000 atoms Performance: 2.328 ns/day, 10.308 hours/ns, 26.946 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 | 36.957 | 36.957 | 36.957 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021882 | 0.021882 | 0.021882 | 0.0 | 0.06 Output | 3.6879e-05 | 3.6879e-05 | 3.6879e-05 | 0.0 | 0.00 Modify | 0.12149 | 0.12149 | 0.12149 | 0.0 | 0.33 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271086 ave 271086 max 271086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271086 Ave neighs/atom = 67.7715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.214431159782, Press = -0.558416355824038 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15418.492 -15418.492 -15572.371 -15572.371 297.68964 297.68964 68676.638 68676.638 -1347.6031 -1347.6031 36000 -15418.746 -15418.746 -15569.11 -15569.11 290.88879 290.88879 68618.241 68618.241 604.02765 604.02765 Loop time of 37.162 on 1 procs for 1000 steps with 4000 atoms Performance: 2.325 ns/day, 10.323 hours/ns, 26.909 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 | 37.008 | 37.008 | 37.008 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021697 | 0.021697 | 0.021697 | 0.0 | 0.06 Output | 2.9215e-05 | 2.9215e-05 | 2.9215e-05 | 0.0 | 0.00 Modify | 0.12134 | 0.12134 | 0.12134 | 0.0 | 0.33 Other | | 0.01055 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270906 ave 270906 max 270906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270906 Ave neighs/atom = 67.7265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.16738732144, Press = -0.446275029956677 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15418.746 -15418.746 -15569.11 -15569.11 290.88879 290.88879 68618.241 68618.241 604.02765 604.02765 37000 -15420.157 -15420.157 -15568.47 -15568.47 286.92089 286.92089 68615.485 68615.485 657.31194 657.31194 Loop time of 37.0678 on 1 procs for 1000 steps with 4000 atoms Performance: 2.331 ns/day, 10.297 hours/ns, 26.978 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 | 36.914 | 36.914 | 36.914 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021778 | 0.021778 | 0.021778 | 0.0 | 0.06 Output | 3.768e-05 | 3.768e-05 | 3.768e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.33 Other | | 0.01054 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270906 ave 270906 max 270906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270906 Ave neighs/atom = 67.7265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.119582203147, Press = 0.566564819703129 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15420.157 -15420.157 -15568.47 -15568.47 286.92089 286.92089 68615.485 68615.485 657.31194 657.31194 38000 -15423.164 -15423.164 -15570.291 -15570.291 284.62604 284.62604 68660.885 68660.885 -741.57218 -741.57218 Loop time of 37.1201 on 1 procs for 1000 steps with 4000 atoms Performance: 2.328 ns/day, 10.311 hours/ns, 26.940 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.966 | 36.966 | 36.966 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021839 | 0.021839 | 0.021839 | 0.0 | 0.06 Output | 5.361e-05 | 5.361e-05 | 5.361e-05 | 0.0 | 0.00 Modify | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.33 Other | | 0.01054 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 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: 270900 ave 270900 max 270900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270900 Ave neighs/atom = 67.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.113941506389, Press = -0.621303114500801 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15423.164 -15423.164 -15570.291 -15570.291 284.62604 284.62604 68660.885 68660.885 -741.57218 -741.57218 39000 -15417.924 -15417.924 -15570.842 -15570.842 295.83046 295.83046 68611.639 68611.639 567.83927 567.83927 Loop time of 37.0516 on 1 procs for 1000 steps with 4000 atoms Performance: 2.332 ns/day, 10.292 hours/ns, 26.989 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 | 36.898 | 36.898 | 36.898 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021867 | 0.021867 | 0.021867 | 0.0 | 0.06 Output | 3.8572e-05 | 3.8572e-05 | 3.8572e-05 | 0.0 | 0.00 Modify | 0.12139 | 0.12139 | 0.12139 | 0.0 | 0.33 Other | | 0.01056 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270884 ave 270884 max 270884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270884 Ave neighs/atom = 67.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.138453419415, Press = -0.820330915858304 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15417.924 -15417.924 -15570.842 -15570.842 295.83046 295.83046 68611.639 68611.639 567.83927 567.83927 40000 -15420.852 -15420.852 -15572.242 -15572.242 292.87473 292.87473 68632.92 68632.92 -351.14562 -351.14562 Loop time of 37.1361 on 1 procs for 1000 steps with 4000 atoms Performance: 2.327 ns/day, 10.316 hours/ns, 26.928 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 | 36.982 | 36.982 | 36.982 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021884 | 0.021884 | 0.021884 | 0.0 | 0.06 Output | 2.8634e-05 | 2.8634e-05 | 2.8634e-05 | 0.0 | 0.00 Modify | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.33 Other | | 0.01056 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271276 ave 271276 max 271276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271276 Ave neighs/atom = 67.819 Neighbor list builds = 0 Dangerous builds = 0 68633.7440570785 LAMMPS calculation completed