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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0 0 0) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.636458 28.636458 28.636458) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23483.2330864207 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_343168101490_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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8515.0077 -8515.0077 -8580.4194 -8580.4194 253.15 253.15 23483.233 23483.233 2975.2292 2975.2292 1000 -8447.1048 -8447.1048 -8509.9445 -8509.9445 243.19636 243.19636 23735.876 23735.876 -2921.4023 -2921.4023 Loop time of 53.906 on 1 procs for 1000 steps with 2000 atoms Performance: 1.603 ns/day, 14.974 hours/ns, 18.551 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 | 53.825 | 53.825 | 53.825 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015138 | 0.015138 | 0.015138 | 0.0 | 0.03 Output | 0.00015906 | 0.00015906 | 0.00015906 | 0.0 | 0.00 Modify | 0.059797 | 0.059797 | 0.059797 | 0.0 | 0.11 Other | | 0.005425 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 176000 ave 176000 max 176000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176000 Ave neighs/atom = 88 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8447.1048 -8447.1048 -8509.9445 -8509.9445 243.19636 243.19636 23735.876 23735.876 -2921.4023 -2921.4023 2000 -8447.1338 -8447.1338 -8511.0683 -8511.0683 247.4333 247.4333 23655.988 23655.988 2625.6953 2625.6953 Loop time of 59.621 on 1 procs for 1000 steps with 2000 atoms Performance: 1.449 ns/day, 16.561 hours/ns, 16.773 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 | 59.533 | 59.533 | 59.533 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01695 | 0.01695 | 0.01695 | 0.0 | 0.03 Output | 5.827e-05 | 5.827e-05 | 5.827e-05 | 0.0 | 0.00 Modify | 0.061693 | 0.061693 | 0.061693 | 0.0 | 0.10 Other | | 0.008835 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 191256 ave 191256 max 191256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191256 Ave neighs/atom = 95.628 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8447.1338 -8447.1338 -8511.0683 -8511.0683 247.4333 247.4333 23655.988 23655.988 2625.6953 2625.6953 3000 -8448.3831 -8448.3831 -8514.3001 -8514.3001 255.10544 255.10544 23702.663 23702.663 -1090.7314 -1090.7314 Loop time of 60.1793 on 1 procs for 1000 steps with 2000 atoms Performance: 1.436 ns/day, 16.716 hours/ns, 16.617 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.081 | 60.081 | 60.081 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019786 | 0.019786 | 0.019786 | 0.0 | 0.03 Output | 5.3761e-05 | 5.3761e-05 | 5.3761e-05 | 0.0 | 0.00 Modify | 0.064841 | 0.064841 | 0.064841 | 0.0 | 0.11 Other | | 0.01332 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 193206 ave 193206 max 193206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193206 Ave neighs/atom = 96.603 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8448.3831 -8448.3831 -8514.3001 -8514.3001 255.10544 255.10544 23702.663 23702.663 -1090.7314 -1090.7314 4000 -8445.9179 -8445.9179 -8510.6538 -8510.6538 250.53449 250.53449 23683.897 23683.897 771.78212 771.78212 Loop time of 60.0704 on 1 procs for 1000 steps with 2000 atoms Performance: 1.438 ns/day, 16.686 hours/ns, 16.647 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 | 59.973 | 59.973 | 59.973 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019791 | 0.019791 | 0.019791 | 0.0 | 0.03 Output | 4.9844e-05 | 4.9844e-05 | 4.9844e-05 | 0.0 | 0.00 Modify | 0.064742 | 0.064742 | 0.064742 | 0.0 | 0.11 Other | | 0.01326 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192290 ave 192290 max 192290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192290 Ave neighs/atom = 96.145 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8445.9179 -8445.9179 -8510.6538 -8510.6538 250.53449 250.53449 23683.897 23683.897 771.78212 771.78212 5000 -8449.033 -8449.033 -8513.471 -8513.471 249.38188 249.38188 23686.114 23686.114 78.959784 78.959784 Loop time of 60.2925 on 1 procs for 1000 steps with 2000 atoms Performance: 1.433 ns/day, 16.748 hours/ns, 16.586 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.194 | 60.194 | 60.194 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01963 | 0.01963 | 0.01963 | 0.0 | 0.03 Output | 3.5416e-05 | 3.5416e-05 | 3.5416e-05 | 0.0 | 0.00 Modify | 0.065015 | 0.065015 | 0.065015 | 0.0 | 0.11 Other | | 0.01334 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192662 ave 192662 max 192662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192662 Ave neighs/atom = 96.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.697424398621, Press = -297.284379480409 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8449.033 -8449.033 -8513.471 -8513.471 249.38188 249.38188 23686.114 23686.114 78.959784 78.959784 6000 -8446.9742 -8446.9742 -8509.7688 -8509.7688 243.02159 243.02159 23676.154 23676.154 1482.4885 1482.4885 Loop time of 60.0835 on 1 procs for 1000 steps with 2000 atoms Performance: 1.438 ns/day, 16.690 hours/ns, 16.644 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 | 59.982 | 59.982 | 59.982 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019687 | 0.019687 | 0.019687 | 0.0 | 0.03 Output | 4.6758e-05 | 4.6758e-05 | 4.6758e-05 | 0.0 | 0.00 Modify | 0.067747 | 0.067747 | 0.067747 | 0.0 | 0.11 Other | | 0.01353 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192786 ave 192786 max 192786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192786 Ave neighs/atom = 96.393 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.627210992668, Press = -2.256927649483 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8446.9742 -8446.9742 -8509.7688 -8509.7688 243.02159 243.02159 23676.154 23676.154 1482.4885 1482.4885 7000 -8447.2576 -8447.2576 -8513.7031 -8513.7031 257.15108 257.15108 23717.083 23717.083 -1907.0327 -1907.0327 Loop time of 60.1165 on 1 procs for 1000 steps with 2000 atoms Performance: 1.437 ns/day, 16.699 hours/ns, 16.634 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.022 | 60.022 | 60.022 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018159 | 0.018159 | 0.018159 | 0.0 | 0.03 Output | 3.6188e-05 | 3.6188e-05 | 3.6188e-05 | 0.0 | 0.00 Modify | 0.065616 | 0.065616 | 0.065616 | 0.0 | 0.11 Other | | 0.01085 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192734 ave 192734 max 192734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192734 Ave neighs/atom = 96.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.702031175586, Press = -37.4151955894391 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8447.2576 -8447.2576 -8513.7031 -8513.7031 257.15108 257.15108 23717.083 23717.083 -1907.0327 -1907.0327 8000 -8446.7617 -8446.7617 -8513.4689 -8513.4689 258.16359 258.16359 23687.425 23687.425 156.55424 156.55424 Loop time of 59.8318 on 1 procs for 1000 steps with 2000 atoms Performance: 1.444 ns/day, 16.620 hours/ns, 16.714 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 | 59.75 | 59.75 | 59.75 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014866 | 0.014866 | 0.014866 | 0.0 | 0.02 Output | 3.5888e-05 | 3.5888e-05 | 3.5888e-05 | 0.0 | 0.00 Modify | 0.061737 | 0.061737 | 0.061737 | 0.0 | 0.10 Other | | 0.005257 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 191954 ave 191954 max 191954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191954 Ave neighs/atom = 95.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.307726680525, Press = 23.3303235324353 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8446.7617 -8446.7617 -8513.4689 -8513.4689 258.16359 258.16359 23687.425 23687.425 156.55424 156.55424 9000 -8445.6065 -8445.6065 -8512.5474 -8512.5474 259.06825 259.06825 23681.249 23681.249 729.19627 729.19627 Loop time of 59.9514 on 1 procs for 1000 steps with 2000 atoms Performance: 1.441 ns/day, 16.653 hours/ns, 16.680 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 | 59.869 | 59.869 | 59.869 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015018 | 0.015018 | 0.015018 | 0.0 | 0.03 Output | 3.2592e-05 | 3.2592e-05 | 3.2592e-05 | 0.0 | 0.00 Modify | 0.061706 | 0.061706 | 0.061706 | 0.0 | 0.10 Other | | 0.005204 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192710 ave 192710 max 192710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192710 Ave neighs/atom = 96.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.076289433258, Press = -16.9012123119771 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8445.6065 -8445.6065 -8512.5474 -8512.5474 259.06825 259.06825 23681.249 23681.249 729.19627 729.19627 10000 -8447.7923 -8447.7923 -8510.885 -8510.885 244.17535 244.17535 23711.28 23711.28 -1152.5188 -1152.5188 Loop time of 60.0594 on 1 procs for 1000 steps with 2000 atoms Performance: 1.439 ns/day, 16.683 hours/ns, 16.650 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 | 59.978 | 59.978 | 59.978 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014956 | 0.014956 | 0.014956 | 0.0 | 0.02 Output | 3.2932e-05 | 3.2932e-05 | 3.2932e-05 | 0.0 | 0.00 Modify | 0.061727 | 0.061727 | 0.061727 | 0.0 | 0.10 Other | | 0.005185 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192920 ave 192920 max 192920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192920 Ave neighs/atom = 96.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.177051367974, Press = 3.88428234654348 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8447.7923 -8447.7923 -8510.885 -8510.885 244.17535 244.17535 23711.28 23711.28 -1152.5188 -1152.5188 11000 -8450.2659 -8450.2659 -8513.8896 -8513.8896 246.23018 246.23018 23649.238 23649.238 2758.1705 2758.1705 Loop time of 59.8528 on 1 procs for 1000 steps with 2000 atoms Performance: 1.444 ns/day, 16.626 hours/ns, 16.708 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 | 59.771 | 59.771 | 59.771 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014895 | 0.014895 | 0.014895 | 0.0 | 0.02 Output | 3.3453e-05 | 3.3453e-05 | 3.3453e-05 | 0.0 | 0.00 Modify | 0.061724 | 0.061724 | 0.061724 | 0.0 | 0.10 Other | | 0.00523 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192040 ave 192040 max 192040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192040 Ave neighs/atom = 96.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158188697234, Press = -1.68727875614904 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8450.2659 -8450.2659 -8513.8896 -8513.8896 246.23018 246.23018 23649.238 23649.238 2758.1705 2758.1705 12000 -8445.6999 -8445.6999 -8510.6924 -8510.6924 251.5279 251.5279 23723.534 23723.534 -1925.7107 -1925.7107 Loop time of 60.0902 on 1 procs for 1000 steps with 2000 atoms Performance: 1.438 ns/day, 16.692 hours/ns, 16.642 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.008 | 60.008 | 60.008 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014892 | 0.014892 | 0.014892 | 0.0 | 0.02 Output | 3.2752e-05 | 3.2752e-05 | 3.2752e-05 | 0.0 | 0.00 Modify | 0.061731 | 0.061731 | 0.061731 | 0.0 | 0.10 Other | | 0.00528 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 193812 ave 193812 max 193812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193812 Ave neighs/atom = 96.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.957802477233, Press = -4.35429290669652 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8445.6999 -8445.6999 -8510.6924 -8510.6924 251.5279 251.5279 23723.534 23723.534 -1925.7107 -1925.7107 13000 -8449.3834 -8449.3834 -8514.4668 -8514.4668 251.87938 251.87938 23675.302 23675.302 766.13499 766.13499 Loop time of 60.0567 on 1 procs for 1000 steps with 2000 atoms Performance: 1.439 ns/day, 16.682 hours/ns, 16.651 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 | 59.975 | 59.975 | 59.975 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014951 | 0.014951 | 0.014951 | 0.0 | 0.02 Output | 3.2552e-05 | 3.2552e-05 | 3.2552e-05 | 0.0 | 0.00 Modify | 0.061683 | 0.061683 | 0.061683 | 0.0 | 0.10 Other | | 0.005197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 191778 ave 191778 max 191778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191778 Ave neighs/atom = 95.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.848667194992, Press = 0.549271710921277 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8449.3834 -8449.3834 -8514.4668 -8514.4668 251.87938 251.87938 23675.302 23675.302 766.13499 766.13499 14000 -8445.9641 -8445.9641 -8511.2818 -8511.2818 252.78625 252.78625 23700.032 23700.032 -298.2525 -298.2525 Loop time of 60.1112 on 1 procs for 1000 steps with 2000 atoms Performance: 1.437 ns/day, 16.698 hours/ns, 16.636 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.029 | 60.029 | 60.029 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014991 | 0.014991 | 0.014991 | 0.0 | 0.02 Output | 3.2982e-05 | 3.2982e-05 | 3.2982e-05 | 0.0 | 0.00 Modify | 0.061731 | 0.061731 | 0.061731 | 0.0 | 0.10 Other | | 0.005187 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192972 ave 192972 max 192972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192972 Ave neighs/atom = 96.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.65117645454, Press = -2.40442148970584 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8445.9641 -8445.9641 -8511.2818 -8511.2818 252.78625 252.78625 23700.032 23700.032 -298.2525 -298.2525 15000 -8446.1124 -8446.1124 -8511.8993 -8511.8993 254.60235 254.60235 23692.353 23692.353 89.18721 89.18721 Loop time of 60.0697 on 1 procs for 1000 steps with 2000 atoms Performance: 1.438 ns/day, 16.686 hours/ns, 16.647 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 | 59.988 | 59.988 | 59.988 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014896 | 0.014896 | 0.014896 | 0.0 | 0.02 Output | 3.3052e-05 | 3.3052e-05 | 3.3052e-05 | 0.0 | 0.00 Modify | 0.061718 | 0.061718 | 0.061718 | 0.0 | 0.10 Other | | 0.005255 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192206 ave 192206 max 192206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192206 Ave neighs/atom = 96.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.557845084313, Press = 0.477325976682687 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8446.1124 -8446.1124 -8511.8993 -8511.8993 254.60235 254.60235 23692.353 23692.353 89.18721 89.18721 16000 -8449.6042 -8449.6042 -8513.7295 -8513.7295 248.17157 248.17157 23685.488 23685.488 146.113 146.113 Loop time of 60.0161 on 1 procs for 1000 steps with 2000 atoms Performance: 1.440 ns/day, 16.671 hours/ns, 16.662 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 | 59.934 | 59.934 | 59.934 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014901 | 0.014901 | 0.014901 | 0.0 | 0.02 Output | 3.2952e-05 | 3.2952e-05 | 3.2952e-05 | 0.0 | 0.00 Modify | 0.061651 | 0.061651 | 0.061651 | 0.0 | 0.10 Other | | 0.005245 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192386 ave 192386 max 192386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192386 Ave neighs/atom = 96.193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.424442195283, Press = -4.2411319129128 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8449.6042 -8449.6042 -8513.7295 -8513.7295 248.17157 248.17157 23685.488 23685.488 146.113 146.113 17000 -8448.3366 -8448.3366 -8513.6285 -8513.6285 252.68633 252.68633 23698.871 23698.871 -793.07409 -793.07409 Loop time of 60.0004 on 1 procs for 1000 steps with 2000 atoms Performance: 1.440 ns/day, 16.667 hours/ns, 16.667 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 | 59.919 | 59.919 | 59.919 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014884 | 0.014884 | 0.014884 | 0.0 | 0.02 Output | 3.2711e-05 | 3.2711e-05 | 3.2711e-05 | 0.0 | 0.00 Modify | 0.061719 | 0.061719 | 0.061719 | 0.0 | 0.10 Other | | 0.005226 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192814 ave 192814 max 192814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192814 Ave neighs/atom = 96.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.409396000698, Press = 5.12085782636404 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8448.3366 -8448.3366 -8513.6285 -8513.6285 252.68633 252.68633 23698.871 23698.871 -793.07409 -793.07409 18000 -8444.9501 -8444.9501 -8512.1825 -8512.1825 260.19626 260.19626 23669.972 23669.972 1673.5037 1673.5037 Loop time of 59.8694 on 1 procs for 1000 steps with 2000 atoms Performance: 1.443 ns/day, 16.630 hours/ns, 16.703 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 | 59.787 | 59.787 | 59.787 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014991 | 0.014991 | 0.014991 | 0.0 | 0.03 Output | 3.3012e-05 | 3.3012e-05 | 3.3012e-05 | 0.0 | 0.00 Modify | 0.061745 | 0.061745 | 0.061745 | 0.0 | 0.10 Other | | 0.005201 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192468 ave 192468 max 192468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192468 Ave neighs/atom = 96.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.509095866737, Press = -5.85954193325794 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8444.9501 -8444.9501 -8512.1825 -8512.1825 260.19626 260.19626 23669.972 23669.972 1673.5037 1673.5037 19000 -8447.9527 -8447.9527 -8512.4275 -8512.4275 249.52432 249.52432 23717.729 23717.729 -1862.3764 -1862.3764 Loop time of 60.1257 on 1 procs for 1000 steps with 2000 atoms Performance: 1.437 ns/day, 16.702 hours/ns, 16.632 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.043 | 60.043 | 60.043 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015017 | 0.015017 | 0.015017 | 0.0 | 0.02 Output | 3.2502e-05 | 3.2502e-05 | 3.2502e-05 | 0.0 | 0.00 Modify | 0.061781 | 0.061781 | 0.061781 | 0.0 | 0.10 Other | | 0.00538 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 193124 ave 193124 max 193124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193124 Ave neighs/atom = 96.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.632975535373, Press = 0.926623384175396 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8447.9527 -8447.9527 -8512.4275 -8512.4275 249.52432 249.52432 23717.729 23717.729 -1862.3764 -1862.3764 20000 -8446.492 -8446.492 -8513.3194 -8513.3194 258.62915 258.62915 23657.157 23657.157 2366.3238 2366.3238 Loop time of 59.8939 on 1 procs for 1000 steps with 2000 atoms Performance: 1.443 ns/day, 16.637 hours/ns, 16.696 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 | 59.812 | 59.812 | 59.812 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 0.02 Output | 3.2751e-05 | 3.2751e-05 | 3.2751e-05 | 0.0 | 0.00 Modify | 0.061674 | 0.061674 | 0.061674 | 0.0 | 0.10 Other | | 0.005319 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192044 ave 192044 max 192044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192044 Ave neighs/atom = 96.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.846373984654, Press = -1.06954493972416 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8446.492 -8446.492 -8513.3194 -8513.3194 258.62915 258.62915 23657.157 23657.157 2366.3238 2366.3238 21000 -8446.8278 -8446.8278 -8512.6144 -8512.6144 254.60117 254.60117 23711.706 23711.706 -1495.5999 -1495.5999 Loop time of 60.1577 on 1 procs for 1000 steps with 2000 atoms Performance: 1.436 ns/day, 16.710 hours/ns, 16.623 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.076 | 60.076 | 60.076 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 0.02 Output | 3.2972e-05 | 3.2972e-05 | 3.2972e-05 | 0.0 | 0.00 Modify | 0.06167 | 0.06167 | 0.06167 | 0.0 | 0.10 Other | | 0.005221 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 193426 ave 193426 max 193426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193426 Ave neighs/atom = 96.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.868258340597, Press = -2.25343651734669 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8446.8278 -8446.8278 -8512.6144 -8512.6144 254.60117 254.60117 23711.706 23711.706 -1495.5999 -1495.5999 22000 -8445.8814 -8445.8814 -8510.3326 -8510.3326 249.4328 249.4328 23690.88 23690.88 430.28785 430.28785 Loop time of 59.8613 on 1 procs for 1000 steps with 2000 atoms Performance: 1.443 ns/day, 16.628 hours/ns, 16.705 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 | 59.779 | 59.779 | 59.779 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014896 | 0.014896 | 0.014896 | 0.0 | 0.02 Output | 3.2832e-05 | 3.2832e-05 | 3.2832e-05 | 0.0 | 0.00 Modify | 0.06166 | 0.06166 | 0.06166 | 0.0 | 0.10 Other | | 0.005205 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192242 ave 192242 max 192242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192242 Ave neighs/atom = 96.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.912632394284, Press = -0.160913965752219 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8445.8814 -8445.8814 -8510.3326 -8510.3326 249.4328 249.4328 23690.88 23690.88 430.28785 430.28785 23000 -8446.8754 -8446.8754 -8511.42 -8511.42 249.79434 249.79434 23694.208 23694.208 -13.477185 -13.477185 Loop time of 60.0114 on 1 procs for 1000 steps with 2000 atoms Performance: 1.440 ns/day, 16.670 hours/ns, 16.663 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.93 | 59.93 | 59.93 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014853 | 0.014853 | 0.014853 | 0.0 | 0.02 Output | 3.3333e-05 | 3.3333e-05 | 3.3333e-05 | 0.0 | 0.00 Modify | 0.0616 | 0.0616 | 0.0616 | 0.0 | 0.10 Other | | 0.005183 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192444 ave 192444 max 192444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192444 Ave neighs/atom = 96.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.851937472702, Press = -1.16543213014998 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8446.8754 -8446.8754 -8511.42 -8511.42 249.79434 249.79434 23694.208 23694.208 -13.477185 -13.477185 24000 -8446.5145 -8446.5145 -8512.355 -8512.355 254.80948 254.80948 23696.213 23696.213 -308.20905 -308.20905 Loop time of 59.9988 on 1 procs for 1000 steps with 2000 atoms Performance: 1.440 ns/day, 16.666 hours/ns, 16.667 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 | 59.917 | 59.917 | 59.917 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014917 | 0.014917 | 0.014917 | 0.0 | 0.02 Output | 3.2521e-05 | 3.2521e-05 | 3.2521e-05 | 0.0 | 0.00 Modify | 0.061627 | 0.061627 | 0.061627 | 0.0 | 0.10 Other | | 0.005292 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192522 ave 192522 max 192522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192522 Ave neighs/atom = 96.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.797640952298, Press = -0.424580936440058 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8446.5145 -8446.5145 -8512.355 -8512.355 254.80948 254.80948 23696.213 23696.213 -308.20905 -308.20905 25000 -8448.5721 -8448.5721 -8514.1731 -8514.1731 253.88265 253.88265 23687.007 23687.007 6.0505504 6.0505504 Loop time of 60.0718 on 1 procs for 1000 steps with 2000 atoms Performance: 1.438 ns/day, 16.687 hours/ns, 16.647 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 | 59.99 | 59.99 | 59.99 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014904 | 0.014904 | 0.014904 | 0.0 | 0.02 Output | 3.4155e-05 | 3.4155e-05 | 3.4155e-05 | 0.0 | 0.00 Modify | 0.061611 | 0.061611 | 0.061611 | 0.0 | 0.10 Other | | 0.005211 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192344 ave 192344 max 192344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192344 Ave neighs/atom = 96.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.721149770896, Press = -1.7036174500528 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8448.5721 -8448.5721 -8514.1731 -8514.1731 253.88265 253.88265 23687.007 23687.007 6.0505504 6.0505504 26000 -8448.1668 -8448.1668 -8512.4263 -8512.4263 248.69067 248.69067 23709.839 23709.839 -1306.159 -1306.159 Loop time of 59.9838 on 1 procs for 1000 steps with 2000 atoms Performance: 1.440 ns/day, 16.662 hours/ns, 16.671 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 | 59.902 | 59.902 | 59.902 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014898 | 0.014898 | 0.014898 | 0.0 | 0.02 Output | 3.3182e-05 | 3.3182e-05 | 3.3182e-05 | 0.0 | 0.00 Modify | 0.061661 | 0.061661 | 0.061661 | 0.0 | 0.10 Other | | 0.005173 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192792 ave 192792 max 192792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192792 Ave neighs/atom = 96.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.712941086221, Press = -0.294065234123262 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8448.1668 -8448.1668 -8512.4263 -8512.4263 248.69067 248.69067 23709.839 23709.839 -1306.159 -1306.159 27000 -8446.4697 -8446.4697 -8511.102 -8511.102 250.13361 250.13361 23656.886 23656.886 2817.9878 2817.9878 Loop time of 59.9233 on 1 procs for 1000 steps with 2000 atoms Performance: 1.442 ns/day, 16.645 hours/ns, 16.688 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 | 59.842 | 59.842 | 59.842 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014856 | 0.014856 | 0.014856 | 0.0 | 0.02 Output | 3.3713e-05 | 3.3713e-05 | 3.3713e-05 | 0.0 | 0.00 Modify | 0.061648 | 0.061648 | 0.061648 | 0.0 | 0.10 Other | | 0.005177 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 191982 ave 191982 max 191982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191982 Ave neighs/atom = 95.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.61850650458, Press = -1.40347736855544 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8446.4697 -8446.4697 -8511.102 -8511.102 250.13361 250.13361 23656.886 23656.886 2817.9878 2817.9878 28000 -8449.4833 -8449.4833 -8513.4375 -8513.4375 247.50949 247.50949 23719.126 23719.126 -2067.3291 -2067.3291 Loop time of 60.1036 on 1 procs for 1000 steps with 2000 atoms Performance: 1.438 ns/day, 16.695 hours/ns, 16.638 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.022 | 60.022 | 60.022 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01492 | 0.01492 | 0.01492 | 0.0 | 0.02 Output | 3.3223e-05 | 3.3223e-05 | 3.3223e-05 | 0.0 | 0.00 Modify | 0.061644 | 0.061644 | 0.061644 | 0.0 | 0.10 Other | | 0.005198 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 193282 ave 193282 max 193282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193282 Ave neighs/atom = 96.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.587550458652, Press = -1.42731629917411 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8449.4833 -8449.4833 -8513.4375 -8513.4375 247.50949 247.50949 23719.126 23719.126 -2067.3291 -2067.3291 29000 -8445.8563 -8445.8563 -8511.9416 -8511.9416 255.75673 255.75673 23672.086 23672.086 1543.4758 1543.4758 Loop time of 59.9448 on 1 procs for 1000 steps with 2000 atoms Performance: 1.441 ns/day, 16.651 hours/ns, 16.682 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 | 59.863 | 59.863 | 59.863 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015005 | 0.015005 | 0.015005 | 0.0 | 0.03 Output | 3.2722e-05 | 3.2722e-05 | 3.2722e-05 | 0.0 | 0.00 Modify | 0.061634 | 0.061634 | 0.061634 | 0.0 | 0.10 Other | | 0.005168 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 191972 ave 191972 max 191972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191972 Ave neighs/atom = 95.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.581984847534, Press = 0.651562802304806 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8445.8563 -8445.8563 -8511.9416 -8511.9416 255.75673 255.75673 23672.086 23672.086 1543.4758 1543.4758 30000 -8448.7761 -8448.7761 -8514.0533 -8514.0533 252.62941 252.62941 23703.762 23703.762 -1089.815 -1089.815 Loop time of 60.1025 on 1 procs for 1000 steps with 2000 atoms Performance: 1.438 ns/day, 16.695 hours/ns, 16.638 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.021 | 60.021 | 60.021 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0149 | 0.0149 | 0.0149 | 0.0 | 0.02 Output | 3.2842e-05 | 3.2842e-05 | 3.2842e-05 | 0.0 | 0.00 Modify | 0.061599 | 0.061599 | 0.061599 | 0.0 | 0.10 Other | | 0.00518 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 193032 ave 193032 max 193032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193032 Ave neighs/atom = 96.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.593027212073, Press = -2.90539944991372 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8448.7761 -8448.7761 -8514.0533 -8514.0533 252.62941 252.62941 23703.762 23703.762 -1089.815 -1089.815 31000 -8447.3561 -8447.3561 -8511.5927 -8511.5927 248.60263 248.60263 23693.346 23693.346 48.204441 48.204441 Loop time of 59.8623 on 1 procs for 1000 steps with 2000 atoms Performance: 1.443 ns/day, 16.628 hours/ns, 16.705 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 | 59.78 | 59.78 | 59.78 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014932 | 0.014932 | 0.014932 | 0.0 | 0.02 Output | 3.2912e-05 | 3.2912e-05 | 3.2912e-05 | 0.0 | 0.00 Modify | 0.061651 | 0.061651 | 0.061651 | 0.0 | 0.10 Other | | 0.0052 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192432 ave 192432 max 192432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192432 Ave neighs/atom = 96.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.615485509342, Press = 1.88398314108252 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8447.3561 -8447.3561 -8511.5927 -8511.5927 248.60263 248.60263 23693.346 23693.346 48.204441 48.204441 32000 -8449.3439 -8449.3439 -8513.4963 -8513.4963 248.2763 248.2763 23669.819 23669.819 1424.2592 1424.2592 Loop time of 59.9874 on 1 procs for 1000 steps with 2000 atoms Performance: 1.440 ns/day, 16.663 hours/ns, 16.670 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 | 59.906 | 59.906 | 59.906 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01491 | 0.01491 | 0.01491 | 0.0 | 0.02 Output | 3.2712e-05 | 3.2712e-05 | 3.2712e-05 | 0.0 | 0.00 Modify | 0.061646 | 0.061646 | 0.061646 | 0.0 | 0.10 Other | | 0.005174 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192466 ave 192466 max 192466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192466 Ave neighs/atom = 96.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.629254393104, Press = -2.0545021829502 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8449.3439 -8449.3439 -8513.4963 -8513.4963 248.2763 248.2763 23669.819 23669.819 1424.2592 1424.2592 33000 -8448.9351 -8448.9351 -8513.8545 -8513.8545 251.24466 251.24466 23712.926 23712.926 -1708.7063 -1708.7063 Loop time of 59.9677 on 1 procs for 1000 steps with 2000 atoms Performance: 1.441 ns/day, 16.658 hours/ns, 16.676 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 | 59.886 | 59.886 | 59.886 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014964 | 0.014964 | 0.014964 | 0.0 | 0.02 Output | 3.3182e-05 | 3.3182e-05 | 3.3182e-05 | 0.0 | 0.00 Modify | 0.061669 | 0.061669 | 0.061669 | 0.0 | 0.10 Other | | 0.005196 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 193092 ave 193092 max 193092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193092 Ave neighs/atom = 96.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.629438688743, Press = -0.18756780299794 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8448.9351 -8448.9351 -8513.8545 -8513.8545 251.24466 251.24466 23712.926 23712.926 -1708.7063 -1708.7063 34000 -8447.0261 -8447.0261 -8514.3077 -8514.3077 260.38691 260.38691 23676.823 23676.823 858.90154 858.90154 Loop time of 59.9596 on 1 procs for 1000 steps with 2000 atoms Performance: 1.441 ns/day, 16.655 hours/ns, 16.678 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 | 59.878 | 59.878 | 59.878 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014896 | 0.014896 | 0.014896 | 0.0 | 0.02 Output | 3.2171e-05 | 3.2171e-05 | 3.2171e-05 | 0.0 | 0.00 Modify | 0.061576 | 0.061576 | 0.061576 | 0.0 | 0.10 Other | | 0.005172 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 191908 ave 191908 max 191908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191908 Ave neighs/atom = 95.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.562901101626, Press = -0.666111262263668 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8447.0261 -8447.0261 -8514.3077 -8514.3077 260.38691 260.38691 23676.823 23676.823 858.90154 858.90154 35000 -8449.8654 -8449.8654 -8515.3059 -8515.3059 253.26152 253.26152 23695.003 23695.003 -711.52086 -711.52086 Loop time of 60.0128 on 1 procs for 1000 steps with 2000 atoms Performance: 1.440 ns/day, 16.670 hours/ns, 16.663 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.931 | 59.931 | 59.931 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014919 | 0.014919 | 0.014919 | 0.0 | 0.02 Output | 3.3143e-05 | 3.3143e-05 | 3.3143e-05 | 0.0 | 0.00 Modify | 0.06163 | 0.06163 | 0.06163 | 0.0 | 0.10 Other | | 0.005168 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192944 ave 192944 max 192944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192944 Ave neighs/atom = 96.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.543440514473, Press = -0.829184150808906 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8449.8654 -8449.8654 -8515.3059 -8515.3059 253.26152 253.26152 23695.003 23695.003 -711.52086 -711.52086 36000 -8446.611 -8446.611 -8512.4118 -8512.4118 254.65575 254.65575 23691.634 23691.634 -9.3675918 -9.3675918 Loop time of 59.9802 on 1 procs for 1000 steps with 2000 atoms Performance: 1.440 ns/day, 16.661 hours/ns, 16.672 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 | 59.898 | 59.898 | 59.898 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014888 | 0.014888 | 0.014888 | 0.0 | 0.02 Output | 2.1871e-05 | 2.1871e-05 | 2.1871e-05 | 0.0 | 0.00 Modify | 0.0616 | 0.0616 | 0.0616 | 0.0 | 0.10 Other | | 0.00518 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192542 ave 192542 max 192542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192542 Ave neighs/atom = 96.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.558196022555, Press = -0.568375021363216 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8446.611 -8446.611 -8512.4118 -8512.4118 254.65575 254.65575 23691.634 23691.634 -9.3675918 -9.3675918 37000 -8444.5871 -8444.5871 -8512.6848 -8512.6848 263.54518 263.54518 23704.35 23704.35 -730.11334 -730.11334 Loop time of 59.9046 on 1 procs for 1000 steps with 2000 atoms Performance: 1.442 ns/day, 16.640 hours/ns, 16.693 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 | 59.823 | 59.823 | 59.823 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014868 | 0.014868 | 0.014868 | 0.0 | 0.02 Output | 3.191e-05 | 3.191e-05 | 3.191e-05 | 0.0 | 0.00 Modify | 0.061574 | 0.061574 | 0.061574 | 0.0 | 0.10 Other | | 0.005189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192530 ave 192530 max 192530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192530 Ave neighs/atom = 96.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.592837170663, Press = -1.05966807756144 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8444.5871 -8444.5871 -8512.6848 -8512.6848 263.54518 263.54518 23704.35 23704.35 -730.11334 -730.11334 38000 -8447.2688 -8447.2688 -8512.2919 -8512.2919 251.64624 251.64624 23686.879 23686.879 405.84843 405.84843 Loop time of 59.8757 on 1 procs for 1000 steps with 2000 atoms Performance: 1.443 ns/day, 16.632 hours/ns, 16.701 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 | 59.794 | 59.794 | 59.794 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 0.02 Output | 3.2752e-05 | 3.2752e-05 | 3.2752e-05 | 0.0 | 0.00 Modify | 0.061605 | 0.061605 | 0.061605 | 0.0 | 0.10 Other | | 0.00518 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192256 ave 192256 max 192256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192256 Ave neighs/atom = 96.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.672558983041, Press = -0.640070510942745 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8447.2688 -8447.2688 -8512.2919 -8512.2919 251.64624 251.64624 23686.879 23686.879 405.84843 405.84843 39000 -8449.4024 -8449.4024 -8514.7269 -8514.7269 252.81267 252.81267 23692.664 23692.664 -524.90369 -524.90369 Loop time of 59.9667 on 1 procs for 1000 steps with 2000 atoms Performance: 1.441 ns/day, 16.657 hours/ns, 16.676 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 | 59.885 | 59.885 | 59.885 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01489 | 0.01489 | 0.01489 | 0.0 | 0.02 Output | 3.2141e-05 | 3.2141e-05 | 3.2141e-05 | 0.0 | 0.00 Modify | 0.06165 | 0.06165 | 0.06165 | 0.0 | 0.10 Other | | 0.005188 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192636 ave 192636 max 192636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192636 Ave neighs/atom = 96.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.641905826862, Press = -1.26415044823125 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8449.4024 -8449.4024 -8514.7269 -8514.7269 252.81267 252.81267 23692.664 23692.664 -524.90369 -524.90369 40000 -8446.05 -8446.05 -8512.0858 -8512.0858 255.56508 255.56508 23712.725 23712.725 -1253.3894 -1253.3894 Loop time of 59.9975 on 1 procs for 1000 steps with 2000 atoms Performance: 1.440 ns/day, 16.666 hours/ns, 16.667 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 | 59.916 | 59.916 | 59.916 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014889 | 0.014889 | 0.014889 | 0.0 | 0.02 Output | 3.3664e-05 | 3.3664e-05 | 3.3664e-05 | 0.0 | 0.00 Modify | 0.061576 | 0.061576 | 0.061576 | 0.0 | 0.10 Other | | 0.005173 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192794 ave 192794 max 192794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192794 Ave neighs/atom = 96.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.627641745071, Press = 0.747393690657055 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8446.05 -8446.05 -8512.0858 -8512.0858 255.56508 255.56508 23712.725 23712.725 -1253.3894 -1253.3894 41000 -8449.7243 -8449.7243 -8514.7707 -8514.7707 251.73611 251.73611 23643.478 23643.478 3038.2657 3038.2657 Loop time of 59.9325 on 1 procs for 1000 steps with 2000 atoms Performance: 1.442 ns/day, 16.648 hours/ns, 16.685 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 | 59.851 | 59.851 | 59.851 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014877 | 0.014877 | 0.014877 | 0.0 | 0.02 Output | 3.3022e-05 | 3.3022e-05 | 3.3022e-05 | 0.0 | 0.00 Modify | 0.061687 | 0.061687 | 0.061687 | 0.0 | 0.10 Other | | 0.005224 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192136 ave 192136 max 192136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192136 Ave neighs/atom = 96.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.601101498358, Press = -1.96434082865625 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8449.7243 -8449.7243 -8514.7707 -8514.7707 251.73611 251.73611 23643.478 23643.478 3038.2657 3038.2657 42000 -8445.418 -8445.418 -8511.091 -8511.091 254.16144 254.16144 23725.682 23725.682 -2137.9428 -2137.9428 Loop time of 60.2259 on 1 procs for 1000 steps with 2000 atoms Performance: 1.435 ns/day, 16.729 hours/ns, 16.604 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.144 | 60.144 | 60.144 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014962 | 0.014962 | 0.014962 | 0.0 | 0.02 Output | 3.2431e-05 | 3.2431e-05 | 3.2431e-05 | 0.0 | 0.00 Modify | 0.061631 | 0.061631 | 0.061631 | 0.0 | 0.10 Other | | 0.005179 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 193928 ave 193928 max 193928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193928 Ave neighs/atom = 96.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.621628345461, Press = -0.242926658881718 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8445.418 -8445.418 -8511.091 -8511.091 254.16144 254.16144 23725.682 23725.682 -2137.9428 -2137.9428 43000 -8448.0173 -8448.0173 -8513.3339 -8513.3339 252.782 252.782 23670.065 23670.065 1398.6919 1398.6919 Loop time of 59.935 on 1 procs for 1000 steps with 2000 atoms Performance: 1.442 ns/day, 16.649 hours/ns, 16.685 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 | 59.853 | 59.853 | 59.853 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014844 | 0.014844 | 0.014844 | 0.0 | 0.02 Output | 3.2602e-05 | 3.2602e-05 | 3.2602e-05 | 0.0 | 0.00 Modify | 0.06162 | 0.06162 | 0.06162 | 0.0 | 0.10 Other | | 0.00517 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 191820 ave 191820 max 191820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191820 Ave neighs/atom = 95.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.648186730152, Press = -0.358426110514327 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8448.0173 -8448.0173 -8513.3339 -8513.3339 252.782 252.782 23670.065 23670.065 1398.6919 1398.6919 44000 -8448.4181 -8448.4181 -8514.879 -8514.879 257.21086 257.21086 23710.953 23710.953 -1769.8172 -1769.8172 Loop time of 59.935 on 1 procs for 1000 steps with 2000 atoms Performance: 1.442 ns/day, 16.649 hours/ns, 16.685 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 | 59.853 | 59.853 | 59.853 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014896 | 0.014896 | 0.014896 | 0.0 | 0.02 Output | 3.3082e-05 | 3.3082e-05 | 3.3082e-05 | 0.0 | 0.00 Modify | 0.061595 | 0.061595 | 0.061595 | 0.0 | 0.10 Other | | 0.005183 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 193184 ave 193184 max 193184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193184 Ave neighs/atom = 96.592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.642150672096, Press = -1.28545307085162 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8448.4181 -8448.4181 -8514.879 -8514.879 257.21086 257.21086 23710.953 23710.953 -1769.8172 -1769.8172 45000 -8449.4779 -8449.4779 -8513.9247 -8513.9247 249.41613 249.41613 23672.882 23672.882 1048.7783 1048.7783 Loop time of 59.9708 on 1 procs for 1000 steps with 2000 atoms Performance: 1.441 ns/day, 16.659 hours/ns, 16.675 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 | 59.889 | 59.889 | 59.889 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014968 | 0.014968 | 0.014968 | 0.0 | 0.02 Output | 5.3911e-05 | 5.3911e-05 | 5.3911e-05 | 0.0 | 0.00 Modify | 0.061653 | 0.061653 | 0.061653 | 0.0 | 0.10 Other | | 0.00518 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192274 ave 192274 max 192274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192274 Ave neighs/atom = 96.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.670056778204, Press = 0.579235475861044 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8449.4779 -8449.4779 -8513.9247 -8513.9247 249.41613 249.41613 23672.882 23672.882 1048.7783 1048.7783 46000 -8447.35 -8447.35 -8513.0109 -8513.0109 254.11459 254.11459 23690.908 23690.908 -75.605882 -75.605882 Loop time of 59.9221 on 1 procs for 1000 steps with 2000 atoms Performance: 1.442 ns/day, 16.645 hours/ns, 16.688 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 | 59.84 | 59.84 | 59.84 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 0.02 Output | 3.2982e-05 | 3.2982e-05 | 3.2982e-05 | 0.0 | 0.00 Modify | 0.061566 | 0.061566 | 0.061566 | 0.0 | 0.10 Other | | 0.005185 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192904 ave 192904 max 192904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192904 Ave neighs/atom = 96.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.665804043131, Press = -2.0494034265697 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8447.35 -8447.35 -8513.0109 -8513.0109 254.11459 254.11459 23690.908 23690.908 -75.605882 -75.605882 47000 -8447.1995 -8447.1995 -8513.3747 -8513.3747 256.1047 256.1047 23706.02 23706.02 -1202.5144 -1202.5144 Loop time of 59.8212 on 1 procs for 1000 steps with 2000 atoms Performance: 1.444 ns/day, 16.617 hours/ns, 16.716 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 | 59.739 | 59.739 | 59.739 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014887 | 0.014887 | 0.014887 | 0.0 | 0.02 Output | 3.3163e-05 | 3.3163e-05 | 3.3163e-05 | 0.0 | 0.00 Modify | 0.061627 | 0.061627 | 0.061627 | 0.0 | 0.10 Other | | 0.005224 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192504 ave 192504 max 192504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192504 Ave neighs/atom = 96.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.702479013571, Press = 0.512103828439242 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8447.1995 -8447.1995 -8513.3747 -8513.3747 256.1047 256.1047 23706.02 23706.02 -1202.5144 -1202.5144 48000 -8447.693 -8447.693 -8513.1166 -8513.1166 253.19617 253.19617 23660.949 23660.949 2053.2885 2053.2885 Loop time of 59.8283 on 1 procs for 1000 steps with 2000 atoms Performance: 1.444 ns/day, 16.619 hours/ns, 16.715 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 | 59.746 | 59.746 | 59.746 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014967 | 0.014967 | 0.014967 | 0.0 | 0.03 Output | 3.4645e-05 | 3.4645e-05 | 3.4645e-05 | 0.0 | 0.00 Modify | 0.061641 | 0.061641 | 0.061641 | 0.0 | 0.10 Other | | 0.005211 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192112 ave 192112 max 192112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192112 Ave neighs/atom = 96.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.742554142485, Press = -1.17500739251885 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8447.693 -8447.693 -8513.1166 -8513.1166 253.19617 253.19617 23660.949 23660.949 2053.2885 2053.2885 49000 -8446.2105 -8446.2105 -8511.7507 -8511.7507 253.64737 253.64737 23714.604 23714.604 -1438.4917 -1438.4917 Loop time of 60.0723 on 1 procs for 1000 steps with 2000 atoms Performance: 1.438 ns/day, 16.687 hours/ns, 16.647 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 | 59.99 | 59.99 | 59.99 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014962 | 0.014962 | 0.014962 | 0.0 | 0.02 Output | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.00 Modify | 0.0616 | 0.0616 | 0.0616 | 0.0 | 0.10 Other | | 0.005168 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 193454 ave 193454 max 193454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193454 Ave neighs/atom = 96.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.793958496923, Press = -0.57662399264484 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8446.2105 -8446.2105 -8511.7507 -8511.7507 253.64737 253.64737 23714.604 23714.604 -1438.4917 -1438.4917 50000 -8448.6962 -8448.6962 -8514.1347 -8514.1347 253.25383 253.25383 23671.254 23671.254 1151.2675 1151.2675 Loop time of 59.7661 on 1 procs for 1000 steps with 2000 atoms Performance: 1.446 ns/day, 16.602 hours/ns, 16.732 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 | 59.684 | 59.684 | 59.684 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014858 | 0.014858 | 0.014858 | 0.0 | 0.02 Output | 2.9065e-05 | 2.9065e-05 | 2.9065e-05 | 0.0 | 0.00 Modify | 0.061619 | 0.061619 | 0.061619 | 0.0 | 0.10 Other | | 0.005187 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 191816 ave 191816 max 191816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191816 Ave neighs/atom = 95.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.787933924394, Press = -0.163594398748032 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8448.6962 -8448.6962 -8514.1347 -8514.1347 253.25383 253.25383 23671.254 23671.254 1151.2675 1151.2675 51000 -8449.2417 -8449.2417 -8513.943 -8513.943 250.40095 250.40095 23703.805 23703.805 -1153.9424 -1153.9424 Loop time of 60.0162 on 1 procs for 1000 steps with 2000 atoms Performance: 1.440 ns/day, 16.671 hours/ns, 16.662 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 | 59.934 | 59.934 | 59.934 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014959 | 0.014959 | 0.014959 | 0.0 | 0.02 Output | 2.9575e-05 | 2.9575e-05 | 2.9575e-05 | 0.0 | 0.00 Modify | 0.061641 | 0.061641 | 0.061641 | 0.0 | 0.10 Other | | 0.005185 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192834 ave 192834 max 192834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192834 Ave neighs/atom = 96.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.797985053804, Press = -1.57085219763687 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8449.2417 -8449.2417 -8513.943 -8513.943 250.40095 250.40095 23703.805 23703.805 -1153.9424 -1153.9424 52000 -8447.3006 -8447.3006 -8512.0864 -8512.0864 250.72778 250.72778 23685.211 23685.211 544.20512 544.20512 Loop time of 59.9383 on 1 procs for 1000 steps with 2000 atoms Performance: 1.441 ns/day, 16.650 hours/ns, 16.684 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 | 59.857 | 59.857 | 59.857 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014867 | 0.014867 | 0.014867 | 0.0 | 0.02 Output | 2.9656e-05 | 2.9656e-05 | 2.9656e-05 | 0.0 | 0.00 Modify | 0.061612 | 0.061612 | 0.061612 | 0.0 | 0.10 Other | | 0.005192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192470 ave 192470 max 192470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192470 Ave neighs/atom = 96.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.753038607272, Press = 0.949451201986467 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8447.3006 -8447.3006 -8512.0864 -8512.0864 250.72778 250.72778 23685.211 23685.211 544.20512 544.20512 53000 -8448.7516 -8448.7516 -8513.4208 -8513.4208 250.27626 250.27626 23679.702 23679.702 746.70741 746.70741 Loop time of 59.9021 on 1 procs for 1000 steps with 2000 atoms Performance: 1.442 ns/day, 16.639 hours/ns, 16.694 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 | 59.82 | 59.82 | 59.82 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014924 | 0.014924 | 0.014924 | 0.0 | 0.02 Output | 2.9586e-05 | 2.9586e-05 | 2.9586e-05 | 0.0 | 0.00 Modify | 0.061626 | 0.061626 | 0.061626 | 0.0 | 0.10 Other | | 0.005173 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192846 ave 192846 max 192846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192846 Ave neighs/atom = 96.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.75408009062, Press = -1.96631586955317 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8448.7516 -8448.7516 -8513.4208 -8513.4208 250.27626 250.27626 23679.702 23679.702 746.70741 746.70741 54000 -8445.0874 -8445.0874 -8512.0949 -8512.0949 259.32601 259.32601 23715.19 23715.19 -1470.6966 -1470.6966 Loop time of 59.9499 on 1 procs for 1000 steps with 2000 atoms Performance: 1.441 ns/day, 16.653 hours/ns, 16.681 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 | 59.868 | 59.868 | 59.868 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015086 | 0.015086 | 0.015086 | 0.0 | 0.03 Output | 3.0087e-05 | 3.0087e-05 | 3.0087e-05 | 0.0 | 0.00 Modify | 0.061638 | 0.061638 | 0.061638 | 0.0 | 0.10 Other | | 0.005205 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192834 ave 192834 max 192834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192834 Ave neighs/atom = 96.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.787195106477, Press = 0.472370053483349 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8445.0874 -8445.0874 -8512.0949 -8512.0949 259.32601 259.32601 23715.19 23715.19 -1470.6966 -1470.6966 55000 -8447.8442 -8447.8442 -8513.5671 -8513.5671 254.35457 254.35457 23677.05 23677.05 889.73794 889.73794 Loop time of 59.8928 on 1 procs for 1000 steps with 2000 atoms Performance: 1.443 ns/day, 16.637 hours/ns, 16.696 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 | 59.811 | 59.811 | 59.811 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014926 | 0.014926 | 0.014926 | 0.0 | 0.02 Output | 2.9806e-05 | 2.9806e-05 | 2.9806e-05 | 0.0 | 0.00 Modify | 0.06159 | 0.06159 | 0.06159 | 0.0 | 0.10 Other | | 0.005199 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 191982 ave 191982 max 191982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191982 Ave neighs/atom = 95.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.812195536988, Press = -0.743592906247225 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8447.8442 -8447.8442 -8513.5671 -8513.5671 254.35457 254.35457 23677.05 23677.05 889.73794 889.73794 56000 -8445.4747 -8445.4747 -8511.5813 -8511.5813 255.83927 255.83927 23718.034 23718.034 -1639.3357 -1639.3357 Loop time of 59.9752 on 1 procs for 1000 steps with 2000 atoms Performance: 1.441 ns/day, 16.660 hours/ns, 16.674 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 | 59.893 | 59.893 | 59.893 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01487 | 0.01487 | 0.01487 | 0.0 | 0.02 Output | 2.9686e-05 | 2.9686e-05 | 2.9686e-05 | 0.0 | 0.00 Modify | 0.061627 | 0.061627 | 0.061627 | 0.0 | 0.10 Other | | 0.005208 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 193000 ave 193000 max 193000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193000 Ave neighs/atom = 96.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.857770244223, Press = -0.763950553488178 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8445.4747 -8445.4747 -8511.5813 -8511.5813 255.83927 255.83927 23718.034 23718.034 -1639.3357 -1639.3357 57000 -8448.3833 -8448.3833 -8513.5625 -8513.5625 252.25035 252.25035 23669.107 23669.107 1505.058 1505.058 Loop time of 59.888 on 1 procs for 1000 steps with 2000 atoms Performance: 1.443 ns/day, 16.636 hours/ns, 16.698 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 | 59.806 | 59.806 | 59.806 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014843 | 0.014843 | 0.014843 | 0.0 | 0.02 Output | 2.9415e-05 | 2.9415e-05 | 2.9415e-05 | 0.0 | 0.00 Modify | 0.061611 | 0.061611 | 0.061611 | 0.0 | 0.10 Other | | 0.005182 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 191992 ave 191992 max 191992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191992 Ave neighs/atom = 95.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.874779503745, Press = 0.0616269055044602 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8448.3833 -8448.3833 -8513.5625 -8513.5625 252.25035 252.25035 23669.107 23669.107 1505.058 1505.058 58000 -8448.9512 -8448.9512 -8512.7417 -8512.7417 246.87581 246.87581 23718.581 23718.581 -2010.9714 -2010.9714 Loop time of 59.9414 on 1 procs for 1000 steps with 2000 atoms Performance: 1.441 ns/day, 16.650 hours/ns, 16.683 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 | 59.86 | 59.86 | 59.86 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014887 | 0.014887 | 0.014887 | 0.0 | 0.02 Output | 2.8553e-05 | 2.8553e-05 | 2.8553e-05 | 0.0 | 0.00 Modify | 0.061689 | 0.061689 | 0.061689 | 0.0 | 0.10 Other | | 0.005187 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 193158 ave 193158 max 193158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193158 Ave neighs/atom = 96.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.908085332994, Press = -2.18337305785362 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8448.9512 -8448.9512 -8512.7417 -8512.7417 246.87581 246.87581 23718.581 23718.581 -2010.9714 -2010.9714 59000 -8448.3964 -8448.3964 -8513.3499 -8513.3499 251.37678 251.37678 23687.884 23687.884 172.48631 172.48631 Loop time of 59.8201 on 1 procs for 1000 steps with 2000 atoms Performance: 1.444 ns/day, 16.617 hours/ns, 16.717 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 | 59.738 | 59.738 | 59.738 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014942 | 0.014942 | 0.014942 | 0.0 | 0.02 Output | 2.9435e-05 | 2.9435e-05 | 2.9435e-05 | 0.0 | 0.00 Modify | 0.061787 | 0.061787 | 0.061787 | 0.0 | 0.10 Other | | 0.005243 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 191672 ave 191672 max 191672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191672 Ave neighs/atom = 95.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.89522902576, Press = 1.43112016439426 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8448.3964 -8448.3964 -8513.3499 -8513.3499 251.37678 251.37678 23687.884 23687.884 172.48631 172.48631 60000 -8447.5313 -8447.5313 -8513.3124 -8513.3124 254.57974 254.57974 23682.251 23682.251 633.59801 633.59801 Loop time of 59.8769 on 1 procs for 1000 steps with 2000 atoms Performance: 1.443 ns/day, 16.632 hours/ns, 16.701 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 | 59.795 | 59.795 | 59.795 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014887 | 0.014887 | 0.014887 | 0.0 | 0.02 Output | 2.9105e-05 | 2.9105e-05 | 2.9105e-05 | 0.0 | 0.00 Modify | 0.061762 | 0.061762 | 0.061762 | 0.0 | 0.10 Other | | 0.005224 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192730 ave 192730 max 192730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192730 Ave neighs/atom = 96.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90194893245, Press = -1.14857226972871 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8447.5313 -8447.5313 -8513.3124 -8513.3124 254.57974 254.57974 23682.251 23682.251 633.59801 633.59801 61000 -8447.911 -8447.911 -8514.4825 -8514.4825 257.63839 257.63839 23702.352 23702.352 -1069.1545 -1069.1545 Loop time of 60.0921 on 1 procs for 1000 steps with 2000 atoms Performance: 1.438 ns/day, 16.692 hours/ns, 16.641 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.01 | 60.01 | 60.01 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014885 | 0.014885 | 0.014885 | 0.0 | 0.02 Output | 2.8805e-05 | 2.8805e-05 | 2.8805e-05 | 0.0 | 0.00 Modify | 0.06172 | 0.06172 | 0.06172 | 0.0 | 0.10 Other | | 0.005235 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192974 ave 192974 max 192974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192974 Ave neighs/atom = 96.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.865837471759, Press = 0.103280902277257 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8447.911 -8447.911 -8514.4825 -8514.4825 257.63839 257.63839 23702.352 23702.352 -1069.1545 -1069.1545 62000 -8448.3841 -8448.3841 -8511.9313 -8511.9313 245.93416 245.93416 23669.374 23669.374 1694.5702 1694.5702 Loop time of 59.9565 on 1 procs for 1000 steps with 2000 atoms Performance: 1.441 ns/day, 16.655 hours/ns, 16.679 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 | 59.875 | 59.875 | 59.875 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014849 | 0.014849 | 0.014849 | 0.0 | 0.02 Output | 2.8734e-05 | 2.8734e-05 | 2.8734e-05 | 0.0 | 0.00 Modify | 0.061696 | 0.061696 | 0.061696 | 0.0 | 0.10 Other | | 0.005239 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192610 ave 192610 max 192610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192610 Ave neighs/atom = 96.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.877448842005, Press = -0.736855027332732 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8448.3841 -8448.3841 -8511.9313 -8511.9313 245.93416 245.93416 23669.374 23669.374 1694.5702 1694.5702 63000 -8449.1249 -8449.1249 -8513.1149 -8513.1149 247.64806 247.64806 23732.651 23732.651 -3068.3225 -3068.3225 Loop time of 60.0581 on 1 procs for 1000 steps with 2000 atoms Performance: 1.439 ns/day, 16.683 hours/ns, 16.651 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 | 59.976 | 59.976 | 59.976 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014914 | 0.014914 | 0.014914 | 0.0 | 0.02 Output | 2.9115e-05 | 2.9115e-05 | 2.9115e-05 | 0.0 | 0.00 Modify | 0.061696 | 0.061696 | 0.061696 | 0.0 | 0.10 Other | | 0.005267 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 193132 ave 193132 max 193132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193132 Ave neighs/atom = 96.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.885780663818, Press = -0.302543804720531 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8449.1249 -8449.1249 -8513.1149 -8513.1149 247.64806 247.64806 23732.651 23732.651 -3068.3225 -3068.3225 64000 -8444.1494 -8444.1494 -8511.217 -8511.217 259.55854 259.55854 23637.858 23637.858 4221.1794 4221.1794 Loop time of 59.8279 on 1 procs for 1000 steps with 2000 atoms Performance: 1.444 ns/day, 16.619 hours/ns, 16.715 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 | 59.746 | 59.746 | 59.746 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014866 | 0.014866 | 0.014866 | 0.0 | 0.02 Output | 2.8794e-05 | 2.8794e-05 | 2.8794e-05 | 0.0 | 0.00 Modify | 0.061725 | 0.061725 | 0.061725 | 0.0 | 0.10 Other | | 0.00524 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 191450 ave 191450 max 191450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191450 Ave neighs/atom = 95.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.908712403317, Press = 0.415546439020733 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8444.1494 -8444.1494 -8511.217 -8511.217 259.55854 259.55854 23637.858 23637.858 4221.1794 4221.1794 65000 -8448.7181 -8448.7181 -8513.5116 -8513.5116 250.75774 250.75774 23714.539 23714.539 -1845.0342 -1845.0342 Loop time of 60.1357 on 1 procs for 1000 steps with 2000 atoms Performance: 1.437 ns/day, 16.704 hours/ns, 16.629 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.054 | 60.054 | 60.054 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014911 | 0.014911 | 0.014911 | 0.0 | 0.02 Output | 2.8464e-05 | 2.8464e-05 | 2.8464e-05 | 0.0 | 0.00 Modify | 0.061712 | 0.061712 | 0.061712 | 0.0 | 0.10 Other | | 0.00525 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 193672 ave 193672 max 193672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193672 Ave neighs/atom = 96.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.92629214844, Press = -0.941808028076645 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8448.7181 -8448.7181 -8513.5116 -8513.5116 250.75774 250.75774 23714.539 23714.539 -1845.0342 -1845.0342 66000 -8444.4999 -8444.4999 -8512.2742 -8512.2742 262.29362 262.29362 23685.504 23685.504 644.43832 644.43832 Loop time of 59.9232 on 1 procs for 1000 steps with 2000 atoms Performance: 1.442 ns/day, 16.645 hours/ns, 16.688 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 | 59.841 | 59.841 | 59.841 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014905 | 0.014905 | 0.014905 | 0.0 | 0.02 Output | 2.8454e-05 | 2.8454e-05 | 2.8454e-05 | 0.0 | 0.00 Modify | 0.061782 | 0.061782 | 0.061782 | 0.0 | 0.10 Other | | 0.005228 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 191892 ave 191892 max 191892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191892 Ave neighs/atom = 95.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.940501281617, Press = 0.495461067422265 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8444.4999 -8444.4999 -8512.2742 -8512.2742 262.29362 262.29362 23685.504 23685.504 644.43832 644.43832 67000 -8448.2004 -8448.2004 -8512.7426 -8512.7426 249.785 249.785 23682.279 23682.279 580.10857 580.10857 Loop time of 59.8927 on 1 procs for 1000 steps with 2000 atoms Performance: 1.443 ns/day, 16.637 hours/ns, 16.697 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 | 59.811 | 59.811 | 59.811 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014829 | 0.014829 | 0.014829 | 0.0 | 0.02 Output | 2.9145e-05 | 2.9145e-05 | 2.9145e-05 | 0.0 | 0.00 Modify | 0.061766 | 0.061766 | 0.061766 | 0.0 | 0.10 Other | | 0.00524 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192564 ave 192564 max 192564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192564 Ave neighs/atom = 96.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.972791681157, Press = -1.02169977936397 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8448.2004 -8448.2004 -8512.7426 -8512.7426 249.785 249.785 23682.279 23682.279 580.10857 580.10857 68000 -8444.965 -8444.965 -8511.0904 -8511.0904 255.91231 255.91231 23717.35 23717.35 -1548.369 -1548.369 Loop time of 59.968 on 1 procs for 1000 steps with 2000 atoms Performance: 1.441 ns/day, 16.658 hours/ns, 16.676 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 | 59.886 | 59.886 | 59.886 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014886 | 0.014886 | 0.014886 | 0.0 | 0.02 Output | 2.9175e-05 | 2.9175e-05 | 2.9175e-05 | 0.0 | 0.00 Modify | 0.061678 | 0.061678 | 0.061678 | 0.0 | 0.10 Other | | 0.00522 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192702 ave 192702 max 192702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192702 Ave neighs/atom = 96.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.003605855521, Press = 0.248806728074361 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8444.965 -8444.965 -8511.0904 -8511.0904 255.91231 255.91231 23717.35 23717.35 -1548.369 -1548.369 69000 -8446.3394 -8446.3394 -8513.5712 -8513.5712 260.19403 260.19403 23675.286 23675.286 1027.3135 1027.3135 Loop time of 59.8058 on 1 procs for 1000 steps with 2000 atoms Performance: 1.445 ns/day, 16.613 hours/ns, 16.721 timesteps/s 99.7% CPU use with 1 MPI taskOpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.508 | 59.508 | 59.508 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014881 | 0.014881 | 0.014881 | 0.0 | 0.02 Output | 2.7422e-05 | 2.7422e-05 | 2.7422e-05 | 0.0 | 0.00 Modify | 0.06157 | 0.06157 | 0.06157 | 0.0 | 0.10 Other | | 0.00522 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 191752 ave 191752 max 191752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191752 Ave neighs/atom = 95.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.874868957633, Press = -1.505943551512 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8437.8617 -8437.8617 -8507.301 -8507.301 268.73718 268.73718 23722.363 23722.363 -1031.2728 -1031.2728 70000 -8433.3432 -8433.3432 -8504.6433 -8504.6433 275.93893 275.93893 23667.238 23667.238 3503.2715 3503.2715 Loop time of 59.678 on 1 procs for 1000 steps with 2000 atoms Performance: 1.448 ns/day, 16.577 hours/ns, 16.757 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 | 59.596 | 59.596 | 59.596 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014876 | 0.014876 | 0.014876 | 0.0 | 0.02 Output | 2.7522e-05 | 2.7522e-05 | 2.7522e-05 | 0.0 | 0.00 Modify | 0.061624 | 0.061624 | 0.061624 | 0.0 | 0.10 Other | | 0.005241 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 191438 ave 191438 max 191438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191438 Ave neighs/atom = 95.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.907031962153, Press = -0.233687212297496 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8433.3432 -8433.3432 -8504.6433 -8504.6433 275.93893 275.93893 23667.238 23667.238 3503.2715 3503.2715 71000 -8438.0502 -8438.0502 -8507.3284 -8507.3284 268.11375 268.11375 23723.01 23723.01 -1078.822 -1078.822 Loop time of 59.9183 on 1 procs for 1000 steps with 2000 atoms Performance: 1.442 ns/day, 16.644 hours/ns, 16.689 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 | 59.836 | 59.836 | 59.836 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014919 | 0.014919 | 0.014919 | 0.0 | 0.02 Output | 2.7532e-05 | 2.7532e-05 | 2.7532e-05 | 0.0 | 0.00 Modify | 0.061749 | 0.061749 | 0.061749 | 0.0 | 0.10 Other | | 0.005253 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192862 ave 192862 max 192862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192862 Ave neighs/atom = 96.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.921835385562, Press = 0.367052091880093 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8438.0502 -8438.0502 -8507.3284 -8507.3284 268.11375 268.11375 23723.01 23723.01 -1078.822 -1078.822 72000 -8437.8126 -8437.8126 -8508.6962 -8508.6962 274.32688 274.32688 23712.79 23712.79 -524.96277 -524.96277 Loop time of 59.8865 on 1 procs for 1000 steps with 2000 atoms Performance: 1.443 ns/day, 16.635 hours/ns, 16.698 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 | 59.805 | 59.805 | 59.805 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 0.02 Output | 2.7121e-05 | 2.7121e-05 | 2.7121e-05 | 0.0 | 0.00 Modify | 0.061778 | 0.061778 | 0.061778 | 0.0 | 0.10 Other | | 0.005228 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 191548 ave 191548 max 191548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191548 Ave neighs/atom = 95.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.946206209185, Press = -0.908627415107354 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8437.8126 -8437.8126 -8508.6962 -8508.6962 274.32688 274.32688 23712.79 23712.79 -524.96277 -524.96277 73000 -8438.3122 -8438.3122 -8508.9171 -8508.9171 273.24822 273.24822 23700.992 23700.992 146.15668 146.15668 Loop time of 59.7675 on 1 procs for 1000 steps with 2000 atoms Performance: 1.446 ns/day, 16.602 hours/ns, 16.732 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 | 59.686 | 59.686 | 59.686 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014917 | 0.014917 | 0.014917 | 0.0 | 0.02 Output | 2.7181e-05 | 2.7181e-05 | 2.7181e-05 | 0.0 | 0.00 Modify | 0.061774 | 0.061774 | 0.061774 | 0.0 | 0.10 Other | | 0.005213 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 191762 ave 191762 max 191762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191762 Ave neighs/atom = 95.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.971795059329, Press = -0.274643011927933 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8438.3122 -8438.3122 -8508.9171 -8508.9171 273.24822 273.24822 23700.992 23700.992 146.15668 146.15668 74000 -8433.166 -8433.166 -8504.586 -8504.586 276.40284 276.40284 23724.256 23724.256 -629.2505 -629.2505 Loop time of 59.7373 on 1 procs for 1000 steps with 2000 atoms Performance: 1.446 ns/day, 16.594 hours/ns, 16.740 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 | 59.656 | 59.656 | 59.656 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014851 | 0.014851 | 0.014851 | 0.0 | 0.02 Output | 2.7321e-05 | 2.7321e-05 | 2.7321e-05 | 0.0 | 0.00 Modify | 0.061607 | 0.061607 | 0.061607 | 0.0 | 0.10 Other | | 0.005235 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 192058 ave 192058 max 192058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192058 Ave neighs/atom = 96.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.004366479685, Press = -0.517134051081584 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8433.166 -8433.166 -8504.586 -8504.586 276.40284 276.40284 23724.256 23724.256 -629.2505 -629.2505 75000 -8437.6489 -8437.6489 -8508.6944 -8508.6944 274.95342 274.95342 23709.594 23709.594 -316.48876 -316.48876 Loop time of 59.6922 on 1 procs for 1000 steps with 2000 atoms Performance: 1.447 ns/day, 16.581 hours/ns, 16.753 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 | 59.61 | 59.61 | 59.61 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014989 | 0.014989 | 0.014989 | 0.0 | 0.03 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.061617 | 0.061617 | 0.061617 | 0.0 | 0.10 Other | | 0.005219 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 191744 ave 191744 max 191744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191744 Ave neighs/atom = 95.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.016645096904, Press = -0.88571671401397 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8437.6489 -8437.6489 -8508.6944 -8508.6944 274.95342 274.95342 23709.594 23709.594 -316.48876 -316.48876 76000 -8439.0325 -8439.0325 -8507.4977 -8507.4977 330.50497 23742.626 23742.626 1009.6447 1009.6447 Loop time of 58.9419 on 1 procs for 1000 steps with 2000 atoms Performance: 1.466 ns/day, 16.373 hours/ns, 16.966 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 | 58.86 | 58.86 | 58.86 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014951 | 0.014951 | 0.014951 | 0.0 | 0.03 Output | 8.2786e-05 | 8.2786e-05 | 8.2786e-05 | 0.0 | 0.00 Modify | 0.061599 | 0.061599 | 0.061599 | 0.0 | 0.10 Other | | 0.005267 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 190468 ave 190468 max 190468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190468 Ave neighs/atom = 95.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.97322167485, Press = -0.645113659820571 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8406.0897 -8406.0897 -8491.4892 -8491.4892 330.50497 330.50497 23742.626 23742.626 1009.6447 1009.6447 77000 -8407.6064 -8407.6064 -8492.8082 -8492.8082 329.7399 329.7399 23776.965 23776.965 -1572.589 -1572.589 Loop time of 58.8723 on 1 procs for 1000 steps with 2000 atoms Performance: 1.468 ns/day, 16.353 hours/ns, 16.986 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 | 58.791 | 58.791 | 58.791 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014979 | 0.014979 | 0.014979 | 0.0 | 0.03 Output | 4.3242e-05 | 4.3242e-05 | 4.3242e-05 | 0.0 | 0.00 Modify | 0.061523 | 0.061523 | 0.061523 | 0.0 | 0.10 Other | | 0.005278 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 190514 ave 190514 max 190514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190514 Ave neighs/atom = 95.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942704529727, Press = -0.409995288049075 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8407.6064 -8407.6064 -8492.8082 -8492.8082 329.7399 329.7399 23776.965 23776.965 -1572.589 -1572.589 78000 -8405.9894 -8405.9894 -8491.1135 -8491.1135 329.43895 329.43895 23759.894 23759.894 -28.667235 -28.667235 Loop time of 58.8965 on 1 procs for 1000 steps with 2000 atoms Performance: 1.467 ns/day, 16.360 hours/ns, 16.979 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 | 58.815 | 58.815 | 58.815 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014938 | 0.014938 | 0.014938 | 0.0 | 0.03 Output | 4.2721e-05 | 4.2721e-05 | 4.2721e-05 | 0.0 | 0.00 Modify | 0.061571 | 0.061571 | 0.061571 | 0.0 | 0.10 Other | | 0.0053 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 190044 ave 190044 max 190044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190044 Ave neighs/atom = 95.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933443089767, Press = 0.937206061022241 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8405.9894 -8405.9894 -8491.1135 -8491.1135 329.43895 329.43895 23759.894 23759.894 -28.667235 -28.667235 79000 -8402.2552 -8402.2552 -8489.4247 -8489.4247 337.35497 337.35497 23694.61 23694.61 4991.3695 4991.3695 Loop time of 58.8345 on 1 procs for 1000 steps with 2000 atoms Performance: 1.469 ns/day, 16.343 hours/ns, 16.997 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.753 | 58.753 | 58.753 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01501 | 0.01501 | 0.01501 | 0.0 | 0.03 Output | 4.283e-05 | 4.283e-05 | 4.283e-05 | 0.0 | 0.00 Modify | 0.061586 | 0.061586 | 0.061586 | 0.0 | 0.10 Other | | 0.005269 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 190234 ave 190234 max 190234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190234 Ave neighs/atom = 95.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.941321823812, Press = -0.211022500661152 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8402.2552 -8402.2552 -8489.4247 -8489.4247 337.35497 337.35497 23694.61 23694.61 4991.3695 4991.3695 80000 -8404.8027 -8404.8027 -8490.6598 -8490.6598 332.27599 332.27599 23778.779 23778.779 -1228.4593 -1228.4593 Loop time of 59.1364 on 1 procs for 1000 steps with 2000 atoms Performance: 1.461 ns/day, 16.427 hours/ns, 16.910 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.055 | 59.055 | 59.055 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014914 | 0.014914 | 0.014914 | 0.0 | 0.03 Output | 4.4424e-05 | 4.4424e-05 | 4.4424e-05 | 0.0 | 0.00 Modify | 0.061622 | 0.061622 | 0.061622 | 0.0 | 0.10 Other | | 0.00531 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 191576 ave 191576 max 191576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191576 Ave neighs/atom = 95.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932387553836, Press = -1.07486245260065 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8404.8027 -8404.8027 -8490.6598 -8490.6598 332.27599 332.27599 23778.779 23778.779 -1228.4593 -1228.4593 81000 -8398.648 -8398.648 -8487.8799 -8487.8799 345.33684 345.33684 23801.078 23801.078 -2248.7301 -2248.7301 Loop time of 58.8072 on 1 procs for 1000 steps with 2000 atoms Performance: 1.469 ns/day, 16.335 hours/ns, 17.005 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 | 58.725 | 58.725 | 58.725 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014974 | 0.014974 | 0.014974 | 0.0 | 0.03 Output | 3.8563e-05 | 3.8563e-05 | 3.8563e-05 | 0.0 | 0.00 Modify | 0.061532 | 0.061532 | 0.061532 | 0.0 | 0.10 Other | | 0.005264 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 189642 ave 189642 max 189642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189642 Ave neighs/atom = 94.821 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.961782227797, Press = 0.52376525493787 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8398.648 -8398.648 -8487.8799 -8487.8799 345.33684 345.33684 23801.078 23801.078 -2248.7301 -2248.7301 82000 -8406.665 -8406.665 -8492.3877 -8492.3877 331.75554 331.75554 23742.29 23742.29 949.53027 949.53027 Loop time of 58.6361 on 1 procs for 1000 steps with 2000 atoms Performance: 1.473 ns/day, 16.288 hours/ns, 17.054 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.554 | 58.554 | 58.554 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014927 | 0.014927 | 0.014927 | 0.0 | 0.03 Output | 3.4545e-05 | 3.4545e-05 | 3.4545e-05 | 0.0 | 0.00 Modify | 0.061549 | 0.061549 | 0.061549 | 0.0 | 0.10 Other | | 0.005289 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 189114 ave 189114 max 189114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189114 Ave neighs/atom = 94.557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.984136122487, Press = 0.420066433564436 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8406.665 -8406.665 -8492.3877 -8492.3877 331.75554 331.75554 23742.29 23742.29 949.53027 949.53027 83000 -8403.6927 -8403.6927 -8489.3714 -8489.3714 331.58536 331.58536 23753.247 23753.247 744.24926 744.24926 Loop time of 58.7841 on 1 procs for 1000 steps with 2000 atoms Performance: 1.470 ns/day, 16.329 hours/ns, 17.011 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.702 | 58.702 | 58.702 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014962 | 0.014962 | 0.014962 | 0.0 | 0.03 Output | 3.7551e-05 | 3.7551e-05 | 3.7551e-05 | 0.0 | 0.00 Modify | 0.061573 | 0.061573 | 0.061573 | 0.0 | 0.10 Other | | 0.005282 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 190582 ave 190582 max 190582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190582 Ave neighs/atom = 95.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.009349558011, Press = -0.490412575408443 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8403.6927 -8403.6927 -8489.3714 -8489.3714 331.58536 331.58536 23753.247 23753.247 744.24926 744.24926 84000 -8403.6277 -8403.6277 -8488.8145 -8488.8145 329.68174 329.68174 23808.066 23808.066 -3088.7285 -3088.7285 Loop time of 58.7541 on 1 procs for 1000 steps with 2000 atoms Performance: 1.471 ns/day, 16.321 hours/ns, 17.020 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.672 | 58.672 | 58.672 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014906 | 0.014906 | 0.014906 | 0.0 | 0.03 Output | 4.7139e-05 | 4.7139e-05 | 4.7139e-05 | 0.0 | 0.00 Modify | 0.061584 | 0.061584 | 0.061584 | 0.0 | 0.10 Other | | 0.005284 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 190578 ave 190578 max 190578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190578 Ave neighs/atom = 95.289 Neighbor list builds = 0 Dangerous builds = 0 23761.2256890563 LAMMPS calculation completed