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: 23483.2338195995 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_924736622203_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8509.8399 -8509.8399 -8580.4194 -8580.4194 273.15 273.15 23483.234 23483.234 3210.2212 3210.2212 1000 -8436.3395 -8436.3395 -8504.0388 -8504.0388 262.00349 262.00349 23734.657 23734.657 -1570.3261 -1570.3261 Loop time of 60.2986 on 1 procs for 1000 steps with 2000 atoms Performance: 1.433 ns/day, 16.750 hours/ns, 16.584 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.218 | 60.218 | 60.218 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015105 | 0.015105 | 0.015105 | 0.0 | 0.03 Output | 0.00013624 | 0.00013624 | 0.00013624 | 0.0 | 0.00 Modify | 0.059971 | 0.059971 | 0.059971 | 0.0 | 0.10 Other | | 0.005396 | | | 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8436.3395 -8436.3395 -8504.0388 -8504.0388 262.00349 262.00349 23734.657 23734.657 -1570.3261 -1570.3261 2000 -8436.5125 -8436.5125 -8505.6925 -8505.6925 267.73361 267.73361 23709.968 23709.968 -26.539256 -26.539256 Loop time of 63.2857 on 1 procs for 1000 steps with 2000 atoms Performance: 1.365 ns/day, 17.579 hours/ns, 15.801 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 | 63.204 | 63.204 | 63.204 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015982 | 0.015982 | 0.015982 | 0.0 | 0.03 Output | 6.5434e-05 | 6.5434e-05 | 6.5434e-05 | 0.0 | 0.00 Modify | 0.060651 | 0.060651 | 0.060651 | 0.0 | 0.10 Other | | 0.005518 | | | 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: 213060 ave 213060 max 213060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213060 Ave neighs/atom = 106.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8436.5125 -8436.5125 -8505.6925 -8505.6925 267.73361 267.73361 23709.968 23709.968 -26.539256 -26.539256 3000 -8437.8435 -8437.8435 -8506.7126 -8506.7126 266.53082 266.53082 23700.482 23700.482 491.86441 491.86441 Loop time of 63.6329 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.676 hours/ns, 15.715 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 | 63.551 | 63.551 | 63.551 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015773 | 0.015773 | 0.015773 | 0.0 | 0.02 Output | 0.00019844 | 0.00019844 | 0.00019844 | 0.0 | 0.00 Modify | 0.060373 | 0.060373 | 0.060373 | 0.0 | 0.09 Other | | 0.005438 | | | 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: 213732 ave 213732 max 213732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213732 Ave neighs/atom = 106.866 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 everyy 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 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 255.10539 255.10539 23702.663 23702.663 -1090.7569 -1090.7569 4000 -8445.9179 -8445.9179 -8510.6538 -8510.6538 250.53462 250.53462 23683.896 23683.896 771.80592 771.80592 Loop time of 63.6428 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.679 hours/ns, 15.713 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.563 | 63.563 | 63.563 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015058 | 0.015058 | 0.015058 | 0.0 | 0.02 Output | 4.6317e-05 | 4.6317e-05 | 4.6317e-05 | 0.0 | 0.00 Modify | 0.05943 | 0.05943 | 0.05943 | 0.0 | 0.09 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: 214680 ave 214680 max 214680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214680 Ave neighs/atom = 107.34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 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 250.53462 250.53462 23683.896 23683.896 771.80592 771.80592 5000 -8449.0329 -8449.0329 -8513.471 -8513.471 249.38185 249.38185 23686.114 23686.114 78.941603 78.941603 Loop time of 63.8341 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.732 hours/ns, 15.666 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.754 | 63.754 | 63.754 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014918 | 0.014918 | 0.014918 | 0.0 | 0.02 Output | 3.7461e-05 | 3.7461e-05 | 3.7461e-05 | 0.0 | 0.00 Modify | 0.059681 | 0.059681 | 0.059681 | 0.0 | 0.09 Other | | 0.005308 | | | 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: 214922 ave 214922 max 214922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214922 Ave neighs/atom = 107.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.697451317379, Press = -297.280291335443 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8449.0329 -8449.0329 -8513.471 -8513.471 249.38185 249.38185 23686.114 23686.114 78.941603 78.941603 6000 -8446.9742 -8446.9742 -8509.7688 -8509.7688 243.02155 243.02155 23676.153 23676.153 1482.5461 1482.5461 Loop time of 63.6619 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.684 hours/ns, 15.708 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 | 63.58 | 63.58 | 63.58 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01498 | 0.01498 | 0.01498 | 0.0 | 0.02 Output | 7.5413e-05 | 7.5413e-05 | 7.5413e-05 | 0.0 | 0.00 Modify | 0.06203 | 0.06203 | 0.06203 | 0.0 | 0.10 Other | | 0.005271 | | | 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: 214650 ave 214650 max 214650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214650 Ave neighs/atom = 107.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.627214248479, Press = -2.25693101646041 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 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 243.02155 243.02155 23676.153 23676.153 1482.5461 1482.5461 7000 -8447.2576 -8447.2576 -8513.7031 -8513.7031 257.15094 257.15094 23717.085 23717.085 -1907.1308 -1907.1308 Loop time of 63.7049 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.696 hours/ns, 15.697 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 | 63.621 | 63.621 | 63.621 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015677 | 0.015677 | 0.015677 | 0.0 | 0.02 Output | 4.5335e-05 | 4.5335e-05 | 4.5335e-05 | 0.0 | 0.00 Modify | 0.062983 | 0.062983 | 0.062983 | 0.0 | 0.10 Other | | 0.005465 | | | 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: 214640 ave 214640 max 214640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214640 Ave neighs/atom = 107.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.702030697695, Press = -37.4151532745528 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 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 257.15094 257.15094 23717.085 23717.085 -1907.1308 -1907.1308 8000 -8446.7617 -8446.7617 -8513.4688 -8513.4688 258.16368 258.16368 23687.424 23687.424 156.64724 156.64724 Loop time of 63.4882 on 1 procs for 1000 steps with 2000 atoms Performance: 1.361 ns/day, 17.636 hours/ns, 15.751 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 | 63.405 | 63.405 | 63.405 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015165 | 0.015165 | 0.015165 | 0.0 | 0.02 Output | 4.1768e-05 | 4.1768e-05 | 4.1768e-05 | 0.0 | 0.00 Modify | 0.062397 | 0.062397 | 0.062397 | 0.0 | 0.10 Other | | 0.005449 | | | 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: 214490 ave 214490 max 214490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214490 Ave neighs/atom = 107.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.307736220697, Press = 23.3305228061895 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 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 -8513.4688 -8513.4688 258.16368 258.16368 23687.424 23687.424 156.64724 156.64724 9000 -8445.6066 -8445.6066 -8512.5475 -8512.5475 259.06811 259.06811 23681.249 23681.249 729.13787 729.13787 Loop time of 63.7258 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.702 hours/ns, 15.692 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 | 63.643 | 63.643 | 63.643 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015172 | 0.015172 | 0.015172 | 0.0 | 0.02 Output | 8.6663e-05 | 8.6663e-05 | 8.6663e-05 | 0.0 | 0.00 Modify | 0.062062 | 0.062062 | 0.062062 | 0.0 | 0.10 Other | | 0.005375 | | | 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: 215004 ave 215004 max 215004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215004 Ave neighs/atom = 107.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.076297200356, Press = -16.9012410308583 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8445.6066 -8445.6066 -8512.5475 -8512.5475 259.06811 259.06811 23681.249 23681.249 729.13787 729.13787 10000 -8447.7922 -8447.7922 -8510.8849 -8510.8849 244.17532 244.17532 23711.28 23711.28 -1152.5334 -1152.5334 Loop time of 63.7359 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.704 hours/ns, 15.690 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 | 63.653 | 63.653 | 63.653 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015084 | 0.015084 | 0.015084 | 0.0 | 0.02 Output | 5.5895e-05 | 5.5895e-05 | 5.5895e-05 | 0.0 | 0.00 Modify | 0.062008 | 0.062008 | 0.062008 | 0.0 | 0.10 Other | | 0.005405 | | | 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: 215078 ave 215078 max 215078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215078 Ave neighs/atom = 107.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.177045372957, Press = 3.88447648096387 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8447.7922 -8447.7922 -8510.8849 -8510.8849 244.17532 244.17532 23711.28 23711.28 -1152.5334 -1152.5334 11000 -8450.2653 -8450.2653 -8513.8893 -8513.8893 246.23133 246.23133 23649.239 23649.239 2758.1436 2758.1436 Loop time of 63.5796 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.661 hours/ns, 15.728 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 | 63.497 | 63.497 | 63.497 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015034 | 0.015034 | 0.015034 | 0.0 | 0.02 Output | 3.9836e-05 | 3.9836e-05 | 3.9836e-05 | 0.0 | 0.00 Modify | 0.062055 | 0.062055 | 0.062055 | 0.0 | 0.10 Other | | 0.005412 | | | 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: 214152 ave 214152 max 214152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214152 Ave neighs/atom = 107.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158254900419, Press = -1.6882935664534 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8450.2653 -8450.2653 -8513.8893 -8513.8893 246.23133 246.23133 23649.239 23649.239 2758.1436 2758.1436 12000 -8445.698 -8445.698 -8510.6911 -8510.6911 251.53024 251.53024 23723.548 23723.548 -1926.3981 -1926.3981 Loop time of 63.7054 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.696 hours/ns, 15.697 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 | 63.623 | 63.623 | 63.623 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015031 | 0.015031 | 0.015031 | 0.0 | 0.02 Output | 3.9966e-05 | 3.9966e-05 | 3.9966e-05 | 0.0 | 0.00 Modify | 0.061977 | 0.061977 | 0.061977 | 0.0 | 0.10 Other | | 0.0054 | | | 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: 215536 ave 215536 max 215536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215536 Ave neighs/atom = 107.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.958223663261, Press = -4.35326625372413 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8445.698 -8445.698 -8510.6911 -8510.6911 251.53024 251.53024 23723.548 23723.548 -1926.3981 -1926.3981 13000 -8449.4297 -8449.4297 -8514.4961 -8514.4961 251.81399 251.81399 23675.176 23675.176 769.28208 769.28208 Loop time of 63.7658 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.713 hours/ns, 15.682 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 | 63.683 | 63.683 | 63.683 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015218 | 0.015218 | 0.015218 | 0.0 | 0.02 Output | 4.793e-05 | 4.793e-05 | 4.793e-05 | 0.0 | 0.00 Modify | 0.062221 | 0.062221 | 0.062221 | 0.0 | 0.10 Other | | 0.005382 | | | 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: 214294 ave 214294 max 214294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214294 Ave neighs/atom = 107.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.855268701095, Press = 0.557124114279556 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8449.4297 -8449.4297 -8514.4961 -8514.4961 251.81399 251.81399 23675.176 23675.176 769.28208 769.28208 14000 -8445.9903 -8445.9903 -8511.3026 -8511.3026 252.76529 252.76529 23699.549 23699.549 -267.60296 -267.60296 Loop time of 63.8121 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.726 hours/ns, 15.671 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 | 63.729 | 63.729 | 63.729 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015035 | 0.015035 | 0.015035 | 0.0 | 0.02 Output | 5.9863e-05 | 5.9863e-05 | 5.9863e-05 | 0.0 | 0.00 Modify | 0.061983 | 0.061983 | 0.061983 | 0.0 | 0.10 Other | | 0.005565 | | | 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: 215230 ave 215230 max 215230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215230 Ave neighs/atom = 107.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.659860922146, Press = -2.41340262198449 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8445.9903 -8445.9903 -8511.3026 -8511.3026 252.76529 252.76529 23699.549 23699.549 -267.60296 -267.60296 15000 -8446.1184 -8446.1184 -8511.8969 -8511.8969 254.56957 254.56957 23692.112 23692.112 106.21241 106.21241 Loop time of 63.9174 on 1 procs for 1000 steps with 2000 atoms Performance: 1.352 ns/day, 17.755 hours/ns, 15.645 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 | 63.835 | 63.835 | 63.835 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014972 | 0.014972 | 0.014972 | 0.0 | 0.02 Output | 2.9356e-05 | 2.9356e-05 | 2.9356e-05 | 0.0 | 0.00 Modify | 0.061966 | 0.061966 | 0.061966 | 0.0 | 0.10 Other | | 0.005548 | | | 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: 214792 ave 214792 max 214792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214792 Ave neighs/atom = 107.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.574709029484, Press = 0.391268621212906 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8446.1184 -8446.1184 -8511.8969 -8511.8969 254.56957 254.56957 23692.112 23692.112 106.21241 106.21241 16000 -8449.3868 -8449.3868 -8513.6088 -8513.6088 248.54597 248.54597 23685.905 23685.905 141.84764 141.84764 Loop time of 63.7257 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.702 hours/ns, 15.692 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 | 63.643 | 63.643 | 63.643 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014971 | 0.014971 | 0.014971 | 0.0 | 0.02 Output | 2.9085e-05 | 2.9085e-05 | 2.9085e-05 | 0.0 | 0.00 Modify | 0.061794 | 0.061794 | 0.061794 | 0.0 | 0.10 Other | | 0.005476 | | | 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: 214872 ave 214872 max 214872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214872 Ave neighs/atom = 107.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.462383324545, Press = -4.12656800994439 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8449.3868 -8449.3868 -8513.6088 -8513.6088 248.54597 248.54597 23685.905 23685.905 141.84764 141.84764 17000 -8446.861 -8446.861 -8512.8381 -8512.8381 255.33826 255.33826 23701.44 23701.44 -802.84274 -802.84274 Loop time of 63.6015 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.667 hours/ns, 15.723 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 | 63.519 | 63.519 | 63.519 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014945 | 0.014945 | 0.014945 | 0.0 | 0.02 Output | 2.9366e-05 | 2.9366e-05 | 2.9366e-05 | 0.0 | 0.00 Modify | 0.061687 | 0.061687 | 0.061687 | 0.0 | 0.10 Other | | 0.005385 | | | 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: 215036 ave 215036 max 215036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215036 Ave neighs/atom = 107.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.436119896361, Press = 4.591734190913 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8446.861 -8446.861 -8512.8381 -8512.8381 255.33826 255.33826 23701.44 23701.44 -802.84274 -802.84274 18000 -8448.7823 -8448.7823 -8514.1478 -8514.1478 252.97118 252.97118 23666.164 23666.164 1510.2507 1510.2507 Loop time of 63.5355 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.649 hours/ns, 15.739 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.453 | 63.453 | 63.453 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014941 | 0.014941 | 0.014941 | 0.0 | 0.02 Output | 2.9255e-05 | 2.9255e-05 | 2.9255e-05 | 0.0 | 0.00 Modify | 0.061766 | 0.061766 | 0.061766 | 0.0 | 0.10 Other | | 0.005367 | | | 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: 214758 ave 214758 max 214758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214758 Ave neighs/atom = 107.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.367011953532, Press = -5.84696648522201 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8448.7823 -8448.7823 -8514.1478 -8514.1478 252.97118 252.97118 23666.164 23666.164 1510.2507 1510.2507 19000 -8446.7635 -8446.7635 -8511.7779 -8511.7779 251.61276 251.61276 23719.319 23719.319 -1838.7067 -1838.7067 Loop time of 63.9371 on 1 procs for 1000 steps with 2000 atoms Performance: 1.351 ns/day, 17.760 hours/ns, 15.640 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 | 63.855 | 63.855 | 63.855 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014957 | 0.014957 | 0.014957 | 0.0 | 0.02 Output | 3.4054e-05 | 3.4054e-05 | 3.4054e-05 | 0.0 | 0.00 Modify | 0.061895 | 0.061895 | 0.061895 | 0.0 | 0.10 Other | | 0.005467 | | | 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: 215294 ave 215294 max 215294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215294 Ave neighs/atom = 107.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.408681023842, Press = 1.15079923012634 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8446.7635 -8446.7635 -8511.7779 -8511.7779 251.61276 251.61276 23719.319 23719.319 -1838.7067 -1838.7067 20000 -8449.058 -8449.058 -8514.6275 -8514.6275 253.76103 253.76103 23654.723 23654.723 2253.398 2253.398 Loop time of 63.5901 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.664 hours/ns, 15.726 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 | 63.508 | 63.508 | 63.508 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015081 | 0.015081 | 0.015081 | 0.0 | 0.02 Output | 2.9275e-05 | 2.9275e-05 | 2.9275e-05 | 0.0 | 0.00 Modify | 0.061744 | 0.061744 | 0.061744 | 0.0 | 0.10 Other | | 0.005392 | | | 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: 214238 ave 214238 max 214238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214238 Ave neighs/atom = 107.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.332058519613, Press = -1.05749967691007 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8449.058 -8449.058 -8514.6275 -8514.6275 253.76103 253.76103 23654.723 23654.723 2253.398 2253.398 21000 -8448.1378 -8448.1378 -8513.2479 -8513.2479 251.98306 251.98306 23708.679 23708.679 -1423.9179 -1423.9179 Loop time of 63.7777 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.716 hours/ns, 15.679 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 | 63.696 | 63.696 | 63.696 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014881 | 0.014881 | 0.014881 | 0.0 | 0.02 Output | 2.9456e-05 | 2.9456e-05 | 2.9456e-05 | 0.0 | 0.00 Modify | 0.061755 | 0.061755 | 0.061755 | 0.0 | 0.10 Other | | 0.005388 | | | 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: 215256 ave 215256 max 215256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215256 Ave neighs/atom = 107.628 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.459400103763, Press = -2.03366456546163 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8448.1378 -8448.1378 -8513.2479 -8513.2479 251.98306 251.98306 23708.679 23708.679 -1423.9179 -1423.9179 22000 -8443.7526 -8443.7526 -8509.1904 -8509.1904 253.25091 253.25091 23691.875 23691.875 611.60282 611.60282 Loop time of 63.5401 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.650 hours/ns, 15.738 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 | 63.458 | 63.458 | 63.458 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01499 | 0.01499 | 0.01499 | 0.0 | 0.02 Output | 2.9125e-05 | 2.9125e-05 | 2.9125e-05 | 0.0 | 0.00 Modify | 0.06172 | 0.06172 | 0.06172 | 0.0 | 0.10 Other | | 0.005356 | | | 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: 214738 ave 214738 max 214738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214738 Ave neighs/atom = 107.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.608164293765, Press = -0.262966286345891 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8443.7526 -8443.7526 -8509.1904 -8509.1904 253.25091 253.25091 23691.875 23691.875 611.60282 611.60282 23000 -8447.5899 -8447.5899 -8511.8042 -8511.8042 248.516 248.516 23695.506 23695.506 -183.00927 -183.00927 Loop time of 63.5836 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.662 hours/ns, 15.727 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 | 63.502 | 63.502 | 63.502 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014969 | 0.014969 | 0.014969 | 0.0 | 0.02 Output | 2.8974e-05 | 2.8974e-05 | 2.8974e-05 | 0.0 | 0.00 Modify | 0.061633 | 0.061633 | 0.061633 | 0.0 | 0.10 Other | | 0.005355 | | | 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: 214446 ave 214446 max 214446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214446 Ave neighs/atom = 107.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.69639206556, Press = -1.10726599100393 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8447.5899 -8447.5899 -8511.8042 -8511.8042 248.516 248.516 23695.506 23695.506 -183.00927 -183.00927 24000 -8450.3593 -8450.3593 -8514.4497 -8514.4497 248.03654 248.03654 23683.01 23683.01 183.8632 183.8632 Loop time of 63.6103 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.670 hours/ns, 15.721 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 | 63.528 | 63.528 | 63.528 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014936 | 0.014936 | 0.014936 | 0.0 | 0.02 Output | 2.9546e-05 | 2.9546e-05 | 2.9546e-05 | 0.0 | 0.00 Modify | 0.061657 | 0.061657 | 0.061657 | 0.0 | 0.10 Other | | 0.005395 | | | 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: 214584 ave 214584 max 214584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214584 Ave neighs/atom = 107.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.744937073764, Press = 0.00270004858913978 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8450.3593 -8450.3593 -8514.4497 -8514.4497 248.03654 248.03654 23683.01 23683.01 183.8632 183.8632 25000 -8446.5865 -8446.5865 -8512.9436 -8512.9436 256.8091 256.8091 23696.545 23696.545 -425.14159 -425.14159 Loop time of 63.8652 on 1 procs for 1000 steps with 2000 atoms Performance: 1.353 ns/day, 17.740 hours/ns, 15.658 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 | 63.783 | 63.783 | 63.783 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014995 | 0.014995 | 0.014995 | 0.0 | 0.02 Output | 2.9666e-05 | 2.9666e-05 | 2.9666e-05 | 0.0 | 0.00 Modify | 0.061817 | 0.061817 | 0.061817 | 0.0 | 0.10 Other | | 0.005397 | | | 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: 215122 ave 215122 max 215122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215122 Ave neighs/atom = 107.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.692995650834, Press = -2.80725401493913 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8446.5865 -8446.5865 -8512.9436 -8512.9436 256.8091 256.8091 23696.545 23696.545 -425.14159 -425.14159 26000 -8450.8736 -8450.8736 -8514.1713 -8514.1713 244.96838 244.96838 23699.126 23699.126 -901.48572 -901.48572 Loop time of 63.7048 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.696 hours/ns, 15.697 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 | 63.623 | 63.623 | 63.623 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014956 | 0.014956 | 0.014956 | 0.0 | 0.02 Output | 2.9847e-05 | 2.9847e-05 | 2.9847e-05 | 0.0 | 0.00 Modify | 0.061762 | 0.061762 | 0.061762 | 0.0 | 0.10 Other | | 0.00536 | | | 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: 214914 ave 214914 max 214914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214914 Ave neighs/atom = 107.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.631124465966, Press = 1.80789985153286 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8450.8736 -8450.8736 -8514.1713 -8514.1713 244.96838 244.96838 23699.126 23699.126 -901.48572 -901.48572 27000 -8446.3732 -8446.3732 -8511.1816 -8511.1816 250.81546 250.81546 23656.986 23656.986 2799.5619 2799.5619 Loop time of 63.5657 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.657 hours/ns, 15.732 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 | 63.484 | 63.484 | 63.484 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014842 | 0.014842 | 0.014842 | 0.0 | 0.02 Output | 2.9385e-05 | 2.9385e-05 | 2.9385e-05 | 0.0 | 0.00 Modify | 0.061725 | 0.061725 | 0.061725 | 0.0 | 0.10 Other | | 0.005365 | | | 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: 214806 ave 214806 max 214806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214806 Ave neighs/atom = 107.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.591581514707, Press = -3.02783415169399 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8446.3732 -8446.3732 -8511.1816 -8511.1816 250.81546 250.81546 23656.986 23656.986 2799.5619 2799.5619 28000 -8448.1407 -8448.1407 -8512.8378 -8512.8378 250.38429 250.38429 23711.38 23711.38 -1376.6188 -1376.6188 Loop time of 63.6274 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.674 hours/ns, 15.716 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 | 63.545 | 63.545 | 63.545 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015005 | 0.015005 | 0.015005 | 0.0 | 0.02 Output | 2.9936e-05 | 2.9936e-05 | 2.9936e-05 | 0.0 | 0.00 Modify | 0.061718 | 0.061718 | 0.061718 | 0.0 | 0.10 Other | | 0.005344 | | | 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: 215366 ave 215366 max 215366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215366 Ave neighs/atom = 107.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.638167595739, Press = -0.0567419190483358 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8448.1407 -8448.1407 -8512.8378 -8512.8378 250.38429 250.38429 23711.38 23711.38 -1376.6188 -1376.6188 29000 -8448.2221 -8448.2221 -8513.264 -8513.264 251.7185 251.7185 23682.924 23682.924 491.6718 491.6718 Loop time of 63.6283 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.675 hours/ns, 15.716 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 | 63.546 | 63.546 | 63.546 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015033 | 0.015033 | 0.015033 | 0.0 | 0.02 Output | 3.187e-05 | 3.187e-05 | 3.187e-05 | 0.0 | 0.00 Modify | 0.061746 | 0.061746 | 0.061746 | 0.0 | 0.10 Other | | 0.005385 | | | 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: 214664 ave 214664 max 214664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214664 Ave neighs/atom = 107.332 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.654652418698, Press = -0.983461652399892 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8448.2221 -8448.2221 -8513.264 -8513.264 251.7185 251.7185 23682.924 23682.924 491.6718 491.6718 30000 -8447.1787 -8447.1787 -8513.1211 -8513.1211 255.2039 255.2039 23699.872 23699.872 -601.05265 -601.05265 Loop time of 63.7084 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.697 hours/ns, 15.697 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 | 63.626 | 63.626 | 63.626 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014954 | 0.014954 | 0.014954 | 0.0 | 0.02 Output | 2.8854e-05 | 2.8854e-05 | 2.8854e-05 | 0.0 | 0.00 Modify | 0.061774 | 0.061774 | 0.061774 | 0.0 | 0.10 Other | | 0.005386 | | | 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: 214944 ave 214944 max 214944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214944 Ave neighs/atom = 107.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.611143626056, Press = -0.895461276494787 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8447.1787 -8447.1787 -8513.1211 -8513.1211 255.2039 255.2039 23699.872 23699.872 -601.05265 -601.05265 31000 -8450.9285 -8450.9285 -8513.5549 -8513.5549 242.37064 242.37064 23679.578 23679.578 604.44924 604.44924 Loop time of 63.6665 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.685 hours/ns, 15.707 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 | 63.584 | 63.584 | 63.584 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014946 | 0.014946 | 0.014946 | 0.0 | 0.02 Output | 2.9977e-05 | 2.9977e-05 | 2.9977e-05 | 0.0 | 0.00 Modify | 0.061886 | 0.061886 | 0.061886 | 0.0 | 0.10 Other | | 0.005375 | | | 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: 214768 ave 214768 max 214768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214768 Ave neighs/atom = 107.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.583522769844, Press = 0.0061269513150122 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8450.9285 -8450.9285 -8513.5549 -8513.5549 242.37064 242.37064 23679.578 23679.578 604.44924 604.44924 32000 -8446.8193 -8446.8193 -8512.1059 -8512.1059 252.66614 252.66614 23687.749 23687.749 444.15973 444.15973 Loop time of 63.8273 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.730 hours/ns, 15.667 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 | 63.745 | 63.745 | 63.745 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014846 | 0.014846 | 0.014846 | 0.0 | 0.02 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.061755 | 0.061755 | 0.061755 | 0.0 | 0.10 Other | | 0.00533 | | | 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: 215312 ave 215312 max 215312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215312 Ave neighs/atom = 107.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.583047203224, Press = -2.17099373903198 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8446.8193 -8446.8193 -8512.1059 -8512.1059 252.66614 252.66614 23687.749 23687.749 444.15973 444.15973 33000 -8447.97 -8447.97 -8513.4395 -8513.4395 253.37358 253.37358 23715.544 23715.544 -1793.8447 -1793.8447 Loop time of 63.5091 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.641 hours/ns, 15.746 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 | 63.427 | 63.427 | 63.427 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014871 | 0.014871 | 0.014871 | 0.0 | 0.02 Output | 2.654e-05 | 2.654e-05 | 2.654e-05 | 0.0 | 0.00 Modify | 0.061711 | 0.061711 | 0.061711 | 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: 214638 ave 214638 max 214638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214638 Ave neighs/atom = 107.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.638547853959, Press = 0.632844285501747 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8447.97 -8447.97 -8513.4395 -8513.4395 253.37358 253.37358 23715.544 23715.544 -1793.8447 -1793.8447 34000 -8444.2987 -8444.2987 -8513.0289 -8513.0289 265.99288 265.99288 23661.821 23661.821 2239.5664 2239.5664 Loop time of 63.6606 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.684 hours/ns, 15.708 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 | 63.579 | 63.579 | 63.579 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014874 | 0.014874 | 0.014874 | 0.0 | 0.02 Output | 2.8273e-05 | 2.8273e-05 | 2.8273e-05 | 0.0 | 0.00 Modify | 0.061709 | 0.061709 | 0.061709 | 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: 214642 ave 214642 max 214642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214642 Ave neighs/atom = 107.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.706858745073, Press = -1.20933688078467 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8444.2987 -8444.2987 -8513.0289 -8513.0289 265.99288 265.99288 23661.821 23661.821 2239.5664 2239.5664 35000 -8447.3615 -8447.3615 -8513.6646 -8513.6646 256.59984 256.59984 23719.896 23719.896 -2132.2376 -2132.2376 Loop time of 63.6448 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.679 hours/ns, 15.712 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 | 63.563 | 63.563 | 63.563 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01489 | 0.01489 | 0.01489 | 0.0 | 0.02 Output | 2.655e-05 | 2.655e-05 | 2.655e-05 | 0.0 | 0.00 Modify | 0.0617 | 0.0617 | 0.0617 | 0.0 | 0.10 Other | | 0.005212 | | | 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: 215354 ave 215354 max 215354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215354 Ave neighs/atom = 107.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.725599287935, Press = -1.06390387310117 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8447.3615 -8447.3615 -8513.6646 -8513.6646 256.59984 256.59984 23719.896 23719.896 -2132.2376 -2132.2376 36000 -8447.4216 -8447.4216 -8512.9723 -8512.9723 253.68774 253.68774 23670.535 23670.535 1432.3714 1432.3714 Loop time of 63.6026 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.667 hours/ns, 15.723 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 | 63.521 | 63.521 | 63.521 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014953 | 0.014953 | 0.014953 | 0.0 | 0.02 Output | 2.7802e-05 | 2.7802e-05 | 2.7802e-05 | 0.0 | 0.00 Modify | 0.061699 | 0.061699 | 0.061699 | 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: 214710 ave 214710 max 214710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214710 Ave neighs/atom = 107.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.748800191963, Press = 0.135562310913815 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8447.4216 -8447.4216 -8512.9723 -8512.9723 253.68774 253.68774 23670.535 23670.535 1432.3714 1432.3714 37000 -8448.4354 -8448.4354 -8514.5861 -8514.5861 256.01002 256.01002 23712.413 23712.413 -1711.124 -1711.124 Loop time of 63.6952 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.693 hours/ns, 15.700 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 | 63.613 | 63.613 | 63.613 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014947 | 0.014947 | 0.014947 | 0.0 | 0.02 Output | 2.7613e-05 | 2.7613e-05 | 2.7613e-05 | 0.0 | 0.00 Modify | 0.061837 | 0.061837 | 0.061837 | 0.0 | 0.10 Other | | 0.005206 | | | 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: 214938 ave 214938 max 214938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214938 Ave neighs/atom = 107.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.699512287528, Press = -2.03760545908179 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8448.4354 -8448.4354 -8514.5861 -8514.5861 256.01002 256.01002 23712.413 23712.413 -1711.124 -1711.124 38000 -8448.153 -8448.153 -8512.5513 -8512.5513 249.22825 249.22825 23680.97 23680.97 806.72917 806.72917 Loop time of 63.6679 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.686 hours/ns, 15.706 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 | 63.586 | 63.586 | 63.586 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014898 | 0.014898 | 0.014898 | 0.0 | 0.02 Output | 2.7622e-05 | 2.7622e-05 | 2.7622e-05 | 0.0 | 0.00 Modify | 0.061788 | 0.061788 | 0.061788 | 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: 214758 ave 214758 max 214758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214758 Ave neighs/atom = 107.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.711281153507, Press = 0.586133302803972 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8448.153 -8448.153 -8512.5513 -8512.5513 249.22825 249.22825 23680.97 23680.97 806.72917 806.72917 39000 -8444.6065 -8444.6065 -8511.82 -8511.82 260.12292 260.12292 23694.069 23694.069 1.753793 1.753793 Loop time of 63.6016 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.667 hours/ns, 15.723 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 | 63.52 | 63.52 | 63.52 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014885 | 0.014885 | 0.014885 | 0.0 | 0.02 Output | 2.7341e-05 | 2.7341e-05 | 2.7341e-05 | 0.0 | 0.00 Modify | 0.061704 | 0.061704 | 0.061704 | 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: 215072 ave 215072 max 215072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215072 Ave neighs/atom = 107.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.69105561807, Press = -2.16017094859039 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8444.6065 -8444.6065 -8511.82 -8511.82 260.12292 260.12292 23694.069 23694.069 1.753793 1.753793 40000 -8447.6461 -8447.6461 -8512.6869 -8512.6869 251.71468 251.71468 23715.696 23715.696 -1573.8687 -1573.8687 Loop time of 63.5036 on 1 procs for 1000 steps with 2000 atoms Performance: 1.361 ns/day, 17.640 hours/ns, 15.747 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 | 63.422 | 63.422 | 63.422 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014836 | 0.014836 | 0.014836 | 0.0 | 0.02 Output | 2.7622e-05 | 2.7622e-05 | 2.7622e-05 | 0.0 | 0.00 Modify | 0.061662 | 0.061662 | 0.061662 | 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: 214624 ave 214624 max 214624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214624 Ave neighs/atom = 107.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.760579941318, Press = 0.446491660883144 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8447.6461 -8447.6461 -8512.6869 -8512.6869 251.71468 251.71468 23715.696 23715.696 -1573.8687 -1573.8687 41000 -8445.1401 -8445.1401 -8512.3449 -8512.3449 260.08976 260.08976 23672.746 23672.746 1505.9587 1505.9587 Loop time of 63.5886 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.663 hours/ns, 15.726 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 | 63.507 | 63.507 | 63.507 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014852 | 0.014852 | 0.014852 | 0.0 | 0.02 Output | 2.7472e-05 | 2.7472e-05 | 2.7472e-05 | 0.0 | 0.00 Modify | 0.061677 | 0.061677 | 0.061677 | 0.0 | 0.10 Other | | 0.005184 | | | 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: 214568 ave 214568 max 214568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214568 Ave neighs/atom = 107.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.786436725502, Press = -0.886600477991691 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8445.1401 -8445.1401 -8512.3449 -8512.3449 260.08976 260.08976 23672.746 23672.746 1505.9587 1505.9587 42000 -8448.1306 -8448.1306 -8512.722 -8512.722 249.97526 249.97526 23703.094 23703.094 -829.6222 -829.6222 Loop time of 63.6594 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.683 hours/ns, 15.709 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 | 63.577 | 63.577 | 63.577 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014914 | 0.014914 | 0.014914 | 0.0 | 0.02 Output | 3.1339e-05 | 3.1339e-05 | 3.1339e-05 | 0.0 | 0.00 Modify | 0.061783 | 0.061783 | 0.061783 | 0.0 | 0.10 Other | | 0.005193 | | | 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: 215026 ave 215026 max 215026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215026 Ave neighs/atom = 107.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.820507843525, Press = -0.531907441470996 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8448.1306 -8448.1306 -8512.722 -8512.722 249.97526 249.97526 23703.094 23703.094 -829.6222 -829.6222 43000 -8447.4432 -8447.4432 -8512.6385 -8512.6385 252.3126 252.3126 23685.073 23685.073 490.46564 490.46564 Loop time of 63.4796 on 1 procs for 1000 steps with 2000 atoms Performance: 1.361 ns/day, 17.633 hours/ns, 15.753 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 | 63.398 | 63.398 | 63.398 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014902 | 0.014902 | 0.014902 | 0.0 | 0.02 Output | 3.2251e-05 | 3.2251e-05 | 3.2251e-05 | 0.0 | 0.00 Modify | 0.061789 | 0.061789 | 0.061789 | 0.0 | 0.10 Other | | 0.005194 | | | 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: 214440 ave 214440 max 214440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214440 Ave neighs/atom = 107.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.826084227124, Press = -0.551639315528817 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8447.4432 -8447.4432 -8512.6385 -8512.6385 252.3126 252.3126 23685.073 23685.073 490.46564 490.46564 44000 -8444.976 -8444.976 -8512.6614 -8512.6614 261.94924 261.94924 23698.453 23698.453 -434.1253 -434.1253 Loop time of 63.49 on 1 procs for 1000 steps with 2000 atoms Performance: 1.361 ns/day, 17.636 hours/ns, 15.751 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 | 63.408 | 63.408 | 63.408 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 0.02 Output | 3.0487e-05 | 3.0487e-05 | 3.0487e-05 | 0.0 | 0.00 Modify | 0.061804 | 0.061804 | 0.061804 | 0.0 | 0.10 Other | | 0.005186 | | | 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: 214972 ave 214972 max 214972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214972 Ave neighs/atom = 107.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.841495862634, Press = -0.883175653357057 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8444.976 -8444.976 -8512.6614 -8512.6614 261.94924 261.94924 23698.453 23698.453 -434.1253 -434.1253 45000 -8448.4142 -8448.4142 -8512.8497 -8512.8497 249.37208 249.37208 23685.328 23685.328 368.26013 368.26013 Loop time of 63.5606 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.656 hours/ns, 15.733 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 | 63.479 | 63.479 | 63.479 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014884 | 0.014884 | 0.014884 | 0.0 | 0.02 Output | 3.0788e-05 | 3.0788e-05 | 3.0788e-05 | 0.0 | 0.00 Modify | 0.061786 | 0.061786 | 0.061786 | 0.0 | 0.10 Other | | 0.00519 | | | 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: 214600 ave 214600 max 214600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214600 Ave neighs/atom = 107.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.867708472332, Press = -0.276921317541773 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8448.4142 -8448.4142 -8512.8497 -8512.8497 249.37208 249.37208 23685.328 23685.328 368.26013 368.26013 46000 -8447.1372 -8447.1372 -8512.4317 -8512.4317 252.6966 252.6966 23694.06 23694.06 -116.52433 -116.52433 Loop time of 63.5492 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.653 hours/ns, 15.736 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 | 63.467 | 63.467 | 63.467 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014869 | 0.014869 | 0.014869 | 0.0 | 0.02 Output | 2.8323e-05 | 2.8323e-05 | 2.8323e-05 | 0.0 | 0.00 Modify | 0.061748 | 0.061748 | 0.061748 | 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: 214996 ave 214996 max 214996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214996 Ave neighs/atom = 107.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.877245629599, Press = -0.945876554241788 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8447.1372 -8447.1372 -8512.4317 -8512.4317 252.6966 252.6966 23694.06 23694.06 -116.52433 -116.52433 47000 -8447.6324 -8447.6324 -8513.2671 -8513.2671 254.01308 254.01308 23691.855 23691.855 -182.17792 -182.17792 Loop time of 63.5108 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.642 hours/ns, 15.745 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 | 63.429 | 63.429 | 63.429 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014868 | 0.014868 | 0.014868 | 0.0 | 0.02 Output | 2.9716e-05 | 2.9716e-05 | 2.9716e-05 | 0.0 | 0.00 Modify | 0.061734 | 0.061734 | 0.061734 | 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: 214710 ave 214710 max 214710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214710 Ave neighs/atom = 107.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.895650578745, Press = -0.651783021585728 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8447.6324 -8447.6324 -8513.2671 -8513.2671 254.01308 254.01308 23691.855 23691.855 -182.17792 -182.17792 48000 -8445.6638 -8445.6638 -8511.7247 -8511.7247 255.66243 255.66243 23674.284 23674.284 1440.5827 1440.5827 Loop time of 63.583 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.662 hours/ns, 15.727 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 | 63.501 | 63.501 | 63.501 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014882 | 0.014882 | 0.014882 | 0.0 | 0.02 Output | 3.0066e-05 | 3.0066e-05 | 3.0066e-05 | 0.0 | 0.00 Modify | 0.061773 | 0.061773 | 0.061773 | 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: 214632 ave 214632 max 214632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214632 Ave neighs/atom = 107.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.900897551165, Press = -0.626811653019942 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8445.6638 -8445.6638 -8511.7247 -8511.7247 255.66243 255.66243 23674.284 23674.284 1440.5827 1440.5827 49000 -8449.6413 -8449.6413 -8513.3644 -8513.3644 246.61501 246.61501 23718.956 23718.956 -2055.6963 -2055.6963 Loop time of 63.6977 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.694 hours/ns, 15.699 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 | 63.616 | 63.616 | 63.616 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014897 | 0.014897 | 0.014897 | 0.0 | 0.02 Output | 2.9636e-05 | 2.9636e-05 | 2.9636e-05 | 0.0 | 0.00 Modify | 0.061724 | 0.061724 | 0.061724 | 0.0 | 0.10 Other | | 0.005195 | | | 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: 214796 ave 214796 max 214796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214796 Ave neighs/atom = 107.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.842388767897, Press = -1.93550999564566 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8449.6413 -8449.6413 -8513.3644 -8513.3644 246.61501 246.61501 23718.956 23718.956 -2055.6963 -2055.6963 50000 -8446.8986 -8446.8986 -8511.9746 -8511.9746 251.85062 251.85062 23678.797 23678.797 967.32942 967.32942 Loop time of 63.4365 on 1 procs for 1000 steps with 2000 atoms Performance: 1.362 ns/day, 17.621 hours/ns, 15.764 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 | 63.355 | 63.355 | 63.355 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014872 | 0.014872 | 0.014872 | 0.0 | 0.02 Output | 2.9766e-05 | 2.9766e-05 | 2.9766e-05 | 0.0 | 0.00 Modify | 0.061753 | 0.061753 | 0.061753 | 0.0 | 0.10 Other | | 0.005191 | | | 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: 214682 ave 214682 max 214682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214682 Ave neighs/atom = 107.341 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.838986227247, Press = 1.03543099383579 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8446.8986 -8446.8986 -8511.9746 -8511.9746 251.85062 251.85062 23678.797 23678.797 967.32942 967.32942 51000 -8450.5065 -8450.5065 -8513.687 -8513.687 244.51507 244.51507 23681.424 23681.424 403.83864 403.83864 Loop time of 63.5864 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.663 hours/ns, 15.727 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 | 63.504 | 63.504 | 63.504 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01494 | 0.01494 | 0.01494 | 0.0 | 0.02 Output | 2.9886e-05 | 2.9886e-05 | 2.9886e-05 | 0.0 | 0.00 Modify | 0.061805 | 0.061805 | 0.061805 | 0.0 | 0.10 Other | | 0.005186 | | | 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: 214806 ave 214806 max 214806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214806 Ave neighs/atom = 107.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.7952913547, Press = -1.60813085384059 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8450.5065 -8450.5065 -8513.687 -8513.687 244.51507 244.51507 23681.424 23681.424 403.83864 403.83864 52000 -8448.2358 -8448.2358 -8512.2878 -8512.2878 247.88801 247.88801 23695.876 23695.876 -403.67769 -403.67769 Loop time of 63.5485 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.652 hours/ns, 15.736 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 | 63.467 | 63.467 | 63.467 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014824 | 0.014824 | 0.014824 | 0.0 | 0.02 Output | 2.9295e-05 | 2.9295e-05 | 2.9295e-05 | 0.0 | 0.00 Modify | 0.061806 | 0.061806 | 0.061806 | 0.0 | 0.10 Other | | 0.005195 | | | 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: 214782 ave 214782 max 214782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214782 Ave neighs/atom = 107.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.805385591003, Press = -0.206151357595602 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8448.2358 -8448.2358 -8512.2878 -8512.2878 247.88801 247.88801 23695.876 23695.876 -403.67769 -403.67769 53000 -8447.8188 -8447.8188 -8512.3033 -8512.3033 249.56181 249.56181 23686.292 23686.292 466.15008 466.15008 Loop time of 63.4819 on 1 procs for 1000 steps with 2000 atoms Performance: 1.361 ns/day, 17.634 hours/ns, 15.753 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 | 63.4 | 63.4 | 63.4 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014901 | 0.014901 | 0.014901 | 0.0 | 0.02 Output | 3.0197e-05 | 3.0197e-05 | 3.0197e-05 | 0.0 | 0.00 Modify | 0.061742 | 0.061742 | 0.061742 | 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: 214468 ave 214468 max 214468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214468 Ave neighs/atom = 107.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.763454656028, Press = -0.751673160613782 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8447.8188 -8447.8188 -8512.3033 -8512.3033 249.56181 249.56181 23686.292 23686.292 466.15008 466.15008 54000 -8448.1929 -8448.1929 -8514.0329 -8514.0329 254.80752 254.80752 23694.926 23694.926 -489.67704 -489.67704 Loop time of 63.6193 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.672 hours/ns, 15.718 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 | 63.537 | 63.537 | 63.537 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 0.02 Output | 2.8954e-05 | 2.8954e-05 | 2.8954e-05 | 0.0 | 0.00 Modify | 0.061794 | 0.061794 | 0.061794 | 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: 214860 ave 214860 max 214860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214860 Ave neighs/atom = 107.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.764995486199, Press = -0.660128320658587 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8448.1929 -8448.1929 -8514.0329 -8514.0329 254.80752 254.80752 23694.926 23694.926 -489.67704 -489.67704 55000 -8449.4865 -8449.4865 -8513.3403 -8513.3403 247.12089 247.12089 23678.093 23678.093 751.25397 751.25397 Loop time of 63.644 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.679 hours/ns, 15.712 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 | 63.562 | 63.562 | 63.562 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014835 | 0.014835 | 0.014835 | 0.0 | 0.02 Output | 2.9907e-05 | 2.9907e-05 | 2.9907e-05 | 0.0 | 0.00 Modify | 0.061764 | 0.061764 | 0.061764 | 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: 214974 ave 214974 max 214974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214974 Ave neighs/atom = 107.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.740838299652, Press = -0.615423475056286 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8449.4865 -8449.4865 -8513.3403 -8513.3403 247.12089 247.12089 23678.093 23678.093 751.25397 751.25397 56000 -8446.6506 -8446.6506 -8512.6885 -8512.6885 255.57349 255.57349 23712.762 23712.762 -1566.9195 -1566.9195 Loop time of 63.5852 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.663 hours/ns, 15.727 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 | 63.503 | 63.503 | 63.503 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014984 | 0.014984 | 0.014984 | 0.0 | 0.02 Output | 2.8944e-05 | 2.8944e-05 | 2.8944e-05 | 0.0 | 0.00 Modify | 0.061748 | 0.061748 | 0.061748 | 0.0 | 0.10 Other | | 0.005175 | | | 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: 214844 ave 214844 max 214844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214844 Ave neighs/atom = 107.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.717876754041, Press = -1.17249789877942 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8446.6506 -8446.6506 -8512.6885 -8512.6885 255.57349 255.57349 23712.762 23712.762 -1566.9195 -1566.9195 57000 -8448.9843 -8448.9843 -8511.6712 -8511.6712 242.6048 242.6048 23677.342 23677.342 936.83795 936.83795 Loop time of 63.6469 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.680 hours/ns, 15.712 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 | 63.565 | 63.565 | 63.565 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014815 | 0.014815 | 0.014815 | 0.0 | 0.02 Output | 3.0748e-05 | 3.0748e-05 | 3.0748e-05 | 0.0 | 0.00 Modify | 0.061848 | 0.061848 | 0.061848 | 0.0 | 0.10 Other | | 0.005212 | | | 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: 214564 ave 214564 max 214564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214564 Ave neighs/atom = 107.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.708613279888, Press = 0.816626443396215 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8448.9843 -8448.9843 -8511.6712 -8511.6712 242.6048 242.6048 23677.342 23677.342 936.83795 936.83795 58000 -8446.845 -8446.845 -8511.2729 -8511.2729 249.34252 249.34252 23671.592 23671.592 1548.2515 1548.2515 Loop time of 63.5532 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.654 hours/ns, 15.735 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 | 63.471 | 63.471 | 63.471 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01482 | 0.01482 | 0.01482 | 0.0 | 0.02 Output | 3.1028e-05 | 3.1028e-05 | 3.1028e-05 | 0.0 | 0.00 Modify | 0.061761 | 0.061761 | 0.061761 | 0.0 | 0.10 Other | | 0.00519 | | | 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: 214622 ave 214622 max 214622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214622 Ave neighs/atom = 107.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.709791278837, Press = -1.84953347655846 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8446.845 -8446.845 -8511.2729 -8511.2729 249.34252 249.34252 23671.592 23671.592 1548.2515 1548.2515 59000 -8447.4969 -8447.4969 -8513.9138 -8513.9138 257.04043 257.04043 23714.192 23714.192 -1882.2805 -1882.2805 Loop time of 63.6058 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.668 hours/ns, 15.722 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 | 63.524 | 63.524 | 63.524 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014862 | 0.014862 | 0.014862 | 0.0 | 0.02 Output | 3.0959e-05 | 3.0959e-05 | 3.0959e-05 | 0.0 | 0.00 Modify | 0.061719 | 0.061719 | 0.061719 | 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: 214962 ave 214962 max 214962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214962 Ave neighs/atom = 107.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.675075112613, Press = -0.0338851330801056 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8447.4969 -8447.4969 -8513.9138 -8513.9138 257.04043 257.04043 23714.192 23714.192 -1882.2805 -1882.2805 60000 -8446.39 -8446.39 -8512.5955 -8512.5955 256.22206 256.22206 23668.403 23668.403 1586.4199 1586.4199 Loop time of 63.5829 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.662 hours/ns, 15.727 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 | 63.501 | 63.501 | 63.501 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014864 | 0.014864 | 0.014864 | 0.0 | 0.02 Output | 3.0638e-05 | 3.0638e-05 | 3.0638e-05 | 0.0 | 0.00 Modify | 0.061801 | 0.061801 | 0.061801 | 0.0 | 0.10 Other | | 0.00521 | | | 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: 214614 ave 214614 max 214614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214614 Ave neighs/atom = 107.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.66074864398, Press = -0.668209637242859 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8446.39 -8446.39 -8512.5955 -8512.5955 256.22206 256.22206 23668.403 23668.403 1586.4199 1586.4199 61000 -8447.9341 -8447.9341 -8512.9579 -8512.9579 251.64879 251.64879 23716.041 23716.041 -1851.5395 -1851.5395 Loop time of 63.5776 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.660 hours/ns, 15.729 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 | 63.496 | 63.496 | 63.496 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014883 | 0.014883 | 0.014883 | 0.0 | 0.02 Output | 3.178e-05 | 3.178e-05 | 3.178e-05 | 0.0 | 0.00 Modify | 0.061787 | 0.061787 | 0.061787 | 0.0 | 0.10 Other | | 0.005218 | | | 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: 215070 ave 215070 max 215070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215070 Ave neighs/atom = 107.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.648713935023, Press = -0.770075299948147 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8447.9341 -8447.9341 -8512.9579 -8512.9579 251.64879 251.64879 23716.041 23716.041 -1851.5395 -1851.5395 62000 -8445.924 -8445.924 -8512.8221 -8512.8221 258.90248 258.90248 23656.933 23656.933 2392.5061 2392.5061 Loop time of 63.5251 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.646 hours/ns, 15.742 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 | 63.443 | 63.443 | 63.443 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014861 | 0.014861 | 0.014861 | 0.0 | 0.02 Output | 3.2661e-05 | 3.2661e-05 | 3.2661e-05 | 0.0 | 0.00 Modify | 0.061777 | 0.061777 | 0.061777 | 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: 214614 ave 214614 max 214614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214614 Ave neighs/atom = 107.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.661659146172, Press = 0.162118793855152 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8445.924 -8445.924 -8512.8221 -8512.8221 258.90248 258.90248 23656.933 23656.933 2392.5061 2392.5061 63000 -8447.6276 -8447.6276 -8510.4978 -8510.4978 243.31405 243.31405 23722.604 23722.604 -1983.8301 -1983.8301 Loop time of 63.6928 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.692 hours/ns, 15.700 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 | 63.611 | 63.611 | 63.611 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01501 | 0.01501 | 0.01501 | 0.0 | 0.02 Output | 4.779e-05 | 4.779e-05 | 4.779e-05 | 0.0 | 0.00 Modify | 0.061917 | 0.061917 | 0.061917 | 0.0 | 0.10 Other | | 0.005225 | | | 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: 215122 ave 215122 max 215122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215122 Ave neighs/atom = 107.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.667375806375, Press = -1.78226183440846 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8447.6276 -8447.6276 -8510.4978 -8510.4978 243.31405 243.31405 23722.604 23722.604 -1983.8301 -1983.8301 64000 -8442.2064 -8442.2064 -8510.3383 -8510.3383 263.67727 263.67727 23693.722 23693.722 390.41313 390.41313 Loop time of 63.5305 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.647 hours/ns, 15.740 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 | 63.448 | 63.448 | 63.448 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015115 | 0.015115 | 0.015115 | 0.0 | 0.02 Output | 3.3322e-05 | 3.3322e-05 | 3.3322e-05 | 0.0 | 0.00 Modify | 0.062277 | 0.062277 | 0.062277 | 0.0 | 0.10 Other | | 0.005166 | | | 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: 214254 ave 214254 max 214254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214254 Ave neighs/atom = 107.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.721356324556, Press = 0.175738761723542 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8442.2064 -8442.2064 -8510.3383 -8510.3383 263.67727 263.67727 23693.722 23693.722 390.41313 390.41313 65000 -8448.3914 -8448.3914 -8513.4004 -8513.4004 251.59152 251.59152 23689.814 23689.814 47.616077 47.616077 Loop time of 63.5793 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.661 hours/ns, 15.728 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 | 63.497 | 63.497 | 63.497 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015028 | 0.015028 | 0.015028 | 0.0 | 0.02 Output | 3.1409e-05 | 3.1409e-05 | 3.1409e-05 | 0.0 | 0.00 Modify | 0.062007 | 0.062007 | 0.062007 | 0.0 | 0.10 Other | | 0.005191 | | | 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: 214618 ave 214618 max 214618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214618 Ave neighs/atom = 107.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.731049390045, Press = -0.851809352160783 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8448.3914 -8448.3914 -8513.4004 -8513.4004 251.59152 251.59152 23689.814 23689.814 47.616077 47.616077 66000 -8447.8535 -8447.8535 -8513.9405 -8513.9405 255.76376 255.76376 23710.469 23710.469 -1503.6671 -1503.6671 Loop time of 63.7944 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.721 hours/ns, 15.675 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 | 63.712 | 63.712 | 63.712 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014967 | 0.014967 | 0.014967 | 0.0 | 0.02 Output | 3.0938e-05 | 3.0938e-05 | 3.0938e-05 | 0.0 | 0.00 Modify | 0.06194 | 0.06194 | 0.06194 | 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: 215190 ave 215190 max 215190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215190 Ave neighs/atom = 107.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.731281762338, Press = -0.0559606570232973 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8447.8535 -8447.8535 -8513.9405 -8513.9405 255.76376 255.76376 23710.469 23710.469 -1503.6671 -1503.6671 67000 -8449.9409 -8449.9409 -8513.13 -8513.13 244.54843 244.54843 23646.973 23646.973 3057.8975 3057.8975 Loop time of 63.6439 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.679 hours/ns, 15.712 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 | 63.562 | 63.562 | 63.562 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014834 | 0.014834 | 0.014834 | 0.0 | 0.02 Output | 3.1319e-05 | 3.1319e-05 | 3.1319e-05 | 0.0 | 0.00 Modify | 0.061744 | 0.061744 | 0.061744 | 0.0 | 0.10 Other | | 0.005186 | | | 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: 214794 ave 214794 max 214794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214794 Ave neighs/atom = 107.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.707926035112, Press = -0.66029011055705 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8449.9409 -8449.9409 -8513.13 -8513.13 244.54843 244.54843 23646.973 23646.973 3057.8975 3057.8975 68000 -8447.856 -8447.856 -8512.105 -8512.105 248.65032 248.65032 23754.191 23754.191 -4358.1906 -4358.1906 Loop time of 63.7243 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.701 hours/ns, 15.693 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 | 63.642 | 63.642 | 63.642 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014871 | 0.014871 | 0.014871 | 0.0 | 0.02 Output | 3.0588e-05 | 3.0588e-05 | 3.0588e-05 | 0.0 | 0.00 Modify | 0.061884 | 0.061884 | 0.061884 | 0.0 | 0.10 Other | | 0.005181 | | | 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: 215354 ave 215354 max 215354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215354 Ave neighs/atom = 107.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.732660724213, Press = -1.05010271651924 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8447.856 -8447.856 -8512.105 -8512.105 248.65032 248.65032 23754.191 23754.191 -4358.1906 -4358.1906 69000 -8443.6896 -8443.6896 -8510.5181 -8510.5181 258.63313 258.63313 23674.286 23674.286 1691.0578 1691.0578 Loop time of 63.625 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.674 hours/ns, 15.717 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 | 63.543 | 63.543 | 63.543 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014896 | 0.014896 | 0.014896 | 0.0 | 0.02 Output | 3.0768e-05 | 3.0768e-05 | 3.0768e-05 | 0.0 | 0.00 Modify | 0.061799 | 0.061799 | 0.061799 | 0.0 | 0.10 Other | | 0.005162 | | | 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: 213750 ave 213750 max 213750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213750 Ave neighs/atom = 106.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.763115725244, Press = 0.287075774405726 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8443.6896 -8443.6896 -8510.5181 -8510.5181 258.63313 258.63313 23674.286 23674.286 1691.0578 1691.0578 70000 -8447.5542 -8447.5542 -8512.3356 -8512.3356 250.71085 250.71085 23695.689 23695.689 -301.45953 -301.45953 Loop time of 63.8389 on 1 procs for 1000 steps with 2000 atoms Performance: 1.353 ns/day, 17.733 hours/ns, 15.664 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 | 63.757 | 63.757 | 63.757 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014878 | 0.014878 | 0.014878 | 0.0 | 0.02 Output | 3.1309e-05 | 3.1309e-05 | 3.1309e-05 | 0.0 | 0.00 Modify | 0.061874 | 0.061874 | 0.061874 | 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: 214848 ave 214848 max 214848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214848 Ave neighs/atom = 107.424 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.778577703807, Press = -0.727638370805604 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8447.5542 -8447.5542 -8512.3356 -8512.3356 250.71085 250.71085 23695.689 23695.689 -301.45953 -301.45953 71000 -8445.7022 -8445.7022 -8512.158 -8512.158 257.19111 257.19111 23694.097 23694.097 -93.999104 -93.999104 Loop time of 63.7206 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.700 hours/ns, 15.694 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 | 63.639 | 63.639 | 63.639 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014887 | 0.014887 | 0.014887 | 0.0 | 0.02 Output | 2.7863e-05 | 2.7863e-05 | 2.7863e-05 | 0.0 | 0.00 Modify | 0.061913 | 0.061913 | 0.061913 | 0.0 | 0.10 Other | | 0.005186 | | | 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: 214632 ave 214632 max 214632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214632 Ave neighs/atom = 107.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.78829657431, Press = -0.173520504673195 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8445.7022 -8445.7022 -8512.158 -8512.158 257.19111 257.19111 23694.097 23694.097 -93.999104 -93.999104 72000 -8448.4606 -8448.4606 -8513.3756 -8513.3756 251.22753 251.22753 23682.615 23682.615 456.02351 456.02351 Loop time of 63.7155 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.699 hours/ns, 15.695 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 | 63.634 | 63.634 | 63.634 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014951 | 0.014951 | 0.014951 | 0.0 | 0.02 Output | 2.8995e-05 | 2.8995e-05 | 2.8995e-05 | 0.0 | 0.00 Modify | 0.061826 | 0.061826 | 0.061826 | 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: 214524 ave 214524 max 214524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214524 Ave neighs/atom = 107.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.761355132577, Press = -0.52087116709306 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8448.4606 -8448.4606 -8513.3756 -8513.3756 251.22753 251.22753 23682.615 23682.615 456.02351 456.02351 73000 -8446.9831 -8446.9831 -8511.6068 -8511.6068 250.10016 250.10016 23701.246 23701.246 -579.78234 -579.78234 Loop time of 63.6409 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.678 hours/ns, 15.713 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 | 63.559 | 63.559 | 63.559 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01496 | 0.01496 | 0.01496 | 0.0 | 0.02 Output | 3.0057e-05 | 3.0057e-05 | 3.0057e-05 | 0.0 | 0.00 Modify | 0.061869 | 0.061869 | 0.061869 | 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: 215024 ave 215024 max 215024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215024 Ave neighs/atom = 107.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.751536935533, Press = -0.306677479081676 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8446.9831 -8446.9831 -8511.6068 -8511.6068 250.10016 250.10016 23701.246 23701.246 -579.78234 -579.78234 74000 -8447.7721 -8447.7721 -8512.0228 -8512.0228 248.6567 248.6567 23681.291 23681.291 802.96433 802.96433 Loop time of 63.6588 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.683 hours/ns, 15.709 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 | 63.577 | 63.577 | 63.577 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014955 | 0.014955 | 0.014955 | 0.0 | 0.02 Output | 3.168e-05 | 3.168e-05 | 3.168e-05 | 0.0 | 0.00 Modify | 0.061858 | 0.061858 | 0.061858 | 0.0 | 0.10 Other | | 0.005181 | | | 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: 214564 ave 214564 max 214564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214564 Ave neighs/atom = 107.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.750884860041, Press = -0.418694762626414 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8447.7721 -8447.7721 -8512.0228 -8512.0228 248.6567 248.6567 23681.291 23681.291 802.96433 802.96433 75000 -8442.3948 -8442.3948 -8510.1194 -8510.1194 262.10118 262.10118 23713.768 23713.768 -1026.6447 -1026.6447 Loop time of 63.6257 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.674 hours/ns, 15.717 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 | 63.544 | 63.544 | 63.544 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014883 | 0.014883 | 0.014883 | 0.0 | 0.02 Output | 3.0187e-05 | 3.0187e-05 | 3.0187e-05 | 0.0 | 0.00 Modify | 0.061878 | 0.061878 | 0.061878 | 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: 214782 ave 214782 max 214782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214782 Ave neighs/atom = 107.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.776555125571, Press = -0.911773213143422 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8442.3948 -8442.3948 -8510.1194 -8510.1194 262.10118 262.10118 23713.768 23713.768 -1026.6447 -1026.6447 76000 -8447.555 -8447.555 -8512.0795 -8512.0795 249.71642 249.71642 23685.167 23685.167 441.72215 441.72215 Loop time of 63.6944 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.693 hours/ns, 15.700 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 | 63.612 | 63.612 | 63.612 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014943 | 0.014943 | 0.014943 | 0.0 | 0.02 Output | 3.0788e-05 | 3.0788e-05 | 3.0788e-05 | 0.0 | 0.00 Modify | 0.061871 | 0.061871 | 0.061871 | 0.0 | 0.10 Other | | 0.005193 | | | 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: 214324 ave 214324 max 214324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214324 Ave neighs/atom = 107.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.807559071807, Press = 0.574045988199093 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8447.555 -8447.555 -8512.0795 -8512.0795 249.71642 249.71642 23685.167 23685.167 441.72215 441.72215 77000 -8445.6165 -8445.6165 -8511.2476 -8511.2476 253.99891 253.99891 23679.205 23679.205 1165.2921 1165.2921 Loop time of 63.7037 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.695 hours/ns, 15.698 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 | 63.622 | 63.622 | 63.622 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 0.02 Output | 2.9826e-05 | 2.9826e-05 | 2.9826e-05 | 0.0 | 0.00 Modify | 0.061855 | 0.061855 | 0.061855 | 0.0 | 0.10 Other | | 0.005178 | | | 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: 214862 ave 214862 max 214862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214862 Ave neighs/atom = 107.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.829534414201, Press = -1.22809451222295 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8445.6165 -8445.6165 -8511.2476 -8511.2476 253.99891 253.99891 23679.205 23679.205 1165.2921 1165.2921 78000 -8448.1147 -8448.1147 -8512.1463 -8512.1463 247.80891 247.80891 23711.102 23711.102 -1347.2676 -1347.2676 Loop time of 63.7109 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.697 hours/ns, 15.696 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 | 63.629 | 63.629 | 63.629 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014943 | 0.014943 | 0.014943 | 0.0 | 0.02 Output | 3.1059e-05 | 3.1059e-05 | 3.1059e-05 | 0.0 | 0.00 Modify | 0.061813 | 0.061813 | 0.061813 | 0.0 | 0.10 Other | | 0.005176 | | | 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: 214858 ave 214858 max 214858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214858 Ave neighs/atom = 107.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.832012675685, Press = -0.129783883553479 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8448.1147 -8448.1147 -8512.1463 -8512.1463 247.80891 247.80891 23711.102 23711.102 -1347.2676 -1347.2676 79000 -8447.3994 -8447.3994 -8512.8195 -8512.8195 253.18225 253.18225 23683.741 23683.741 545.9116 545.9116 Loop time of 63.6126 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.670 hours/ns, 15.720 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 | 63.531 | 63.531 | 63.531 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014919 | 0.014919 | 0.014919 | 0.0 | 0.02 Output | 3.0307e-05 | 3.0307e-05 | 3.0307e-05 | 0.0 | 0.00 Modify | 0.061903 | 0.061903 | 0.061903 | 0.0 | 0.10 Other | | 0.005161 | | | 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: 214460 ave 214460 max 214460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214460 Ave neighs/atom = 107.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.831700231293, Press = -0.429060667020815 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8447.3994 -8447.3994 -8512.8195 -8512.8195 253.18225 253.18225 23683.741 23683.741 545.9116 545.9116 80000 -8447.0658 -8447.0658 -8511.2931 -8511.2931 248.56628 248.56628 23692.04 23692.04 179.28221 179.28221 Loop time of 63.7003 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.695 hours/ns, 15.699 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 | 63.618 | 63.618 | 63.618 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014885 | 0.014885 | 0.014885 | 0.0 | 0.02 Output | 3.0968e-05 | 3.0968e-05 | 3.0968e-05 | 0.0 | 0.00 Modify | 0.061861 | 0.061861 | 0.061861 | 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: 215002 ave 215002 max 215002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215002 Ave neighs/atom = 107.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.804752022511, Press = -0.448972749147447 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8447.0658 -8447.0658 -8511.2931 -8511.2931 248.56628 248.56628 23692.04 23692.04 179.28221 179.28221 81000 -8449.7742 -8449.7742 -8514.0686 -8514.0686 248.82581 248.82581 23690.719 23690.719 -277.60179 -277.60179 Loop time of 63.7392 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.705 hours/ns, 15.689 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 | 63.657 | 63.657 | 63.657 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01493 | 0.01493 | 0.01493 | 0.0 | 0.02 Output | 3.0157e-05 | 3.0157e-05 | 3.0157e-05 | 0.0 | 0.00 Modify | 0.06187 | 0.06187 | 0.06187 | 0.0 | 0.10 Other | | 0.005152 | | | 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: 214794 ave 214794 max 214794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214794 Ave neighs/atom = 107.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.80170645527, Press = -0.565048762848761 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8449.7742 -8449.7742 -8514.0686 -8514.0686 248.82581 248.82581 23690.719 23690.719 -277.60179 -277.60179 82000 -8446.5085 -8446.5085 -8511.818 -8511.818 252.75452 252.75452 23687.157 23687.157 496.46395 496.46395 Loop time of 63.7607 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.711 hours/ns, 15.684 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 | 63.679 | 63.679 | 63.679 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 0.02 Output | 3.0668e-05 | 3.0668e-05 | 3.0668e-05 | 0.0 | 0.00 Modify | 0.061893 | 0.061893 | 0.061893 | 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: 215158 ave 215158 max 215158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215158 Ave neighs/atom = 107.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.784683546263, Press = -0.0561252880103952 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8446.5085 -8446.5085 -8511.818 -8511.818 252.75452 252.75452 23687.157 23687.157 496.46395 496.46395 83000 -8446.0895 -8446.0895 -8511.373 -8511.373 252.6537 252.6537 23692.329 23692.329 248.44993 248.44993 Loop time of 63.5901 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.664 hours/ns, 15.726 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 | 63.508 | 63.508 | 63.508 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014909 | 0.014909 | 0.014909 | 0.0 | 0.02 Output | 3.0126e-05 | 3.0126e-05 | 3.0126e-05 | 0.0 | 0.00 Modify | 0.061895 | 0.061895 | 0.061895 | 0.0 | 0.10 Other | | 0.005171 | | | 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: 214880 ave 214880 max 214880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214880 Ave neighs/atom = 107.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.7694940591, Press = -1.08088112735709 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8446.0895 -8446.0895 -8511.373 -8511.373 252.6537 252.6537 23692.329 23692.329 248.44993 248.44993 84000 -8447.5968 -8447.5968 -8512.4269 -8512.4269 250.89922 250.89922 23710.089 23710.089 -1227.621 -1227.621 Loop time of 63.7233 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.701 hours/ns, 15.693 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 | 63.641 | 63.641 | 63.641 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014869 | 0.014869 | 0.014869 | 0.0 | 0.02 Output | 3.0929e-05 | 3.0929e-05 | 3.0929e-05 | 0.0 | 0.00 Modify | 0.061888 | 0.061888 | 0.061888 | 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: 214850 ave 214850 max 214850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214850 Ave neighs/atom = 107.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.776096788611, Press = 0.175827485315579 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8447.5968 -8447.5968 -8512.4269 -8512.4269 250.89922 250.89922 23710.089 23710.089 -1227.621 -1227.621 85000 -8446.0248 -8446.0248 -8511.9895 -8511.9895 255.29038 255.29038 23667.64 23667.64 2000.191 2000.191 Loop time of 63.6955 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.693 hours/ns, 15.700 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 | 63.614 | 63.614 | 63.614 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014903 | 0.014903 | 0.014903 | 0.0 | 0.02 Output | 3.0748e-05 | 3.0748e-05 | 3.0748e-05 | 0.0 | 0.00 Modify | 0.061793 | 0.061793 | 0.061793 | 0.0 | 0.10 Other | | 0.005162 | | | 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: 214736 ave 214736 max 214736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214736 Ave neighs/atom = 107.368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.771611899378, Press = -0.775427590227592 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8446.0248 -8446.0248 -8511.9895 -8511.9895 255.29038 255.29038 23667.64 23667.64 2000.191 2000.191 86000 -8449.015 -8449.015 -8512.4315 -8512.4315 245.42806 245.42806 23719.178 23719.178 -2027.7827 -2027.7827 Loop time of 63.7404 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.706 hours/ns, 15.689 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 | 63.659 | 63.659 | 63.659 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014902 | 0.014902 | 0.014902 | 0.0 | 0.02 Output | 2.9536e-05 | 2.9536e-05 | 2.9536e-05 | 0.0 | 0.00 Modify | 0.061773 | 0.061773 | 0.061773 | 0.0 | 0.10 Other | | 0.005161 | | | 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: 215152 ave 215152 max 215152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215152 Ave neighs/atom = 107.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.75557745552, Press = -0.433799139427059 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8449.015 -8449.015 -8512.4315 -8512.4315 245.42806 245.42806 23719.178 23719.178 -2027.7827 -2027.7827 87000 -8447.8618 -8447.8618 -8514.2594 -8514.2594 256.96564 256.96564 23667.141 23667.141 1534.4532 1534.4532 Loop time of 63.7471 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.708 hours/ns, 15.687 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 | 63.665 | 63.665 | 63.665 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014889 | 0.014889 | 0.014889 | 0.0 | 0.02 Output | 2.7191e-05 | 2.7191e-05 | 2.7191e-05 | 0.0 | 0.00 Modify | 0.06171 | 0.06171 | 0.06171 | 0.0 | 0.10 Other | | 0.005162 | | | 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: 214156 ave 214156 max 214156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214156 Ave neighs/atom = 107.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.769236074629, Press = -0.185047313295143 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8447.8618 -8447.8618 -8514.2594 -8514.2594 256.96564 256.96564 23667.141 23667.141 1534.4532 1534.4532 88000 -8445.065 -8445.065 -8511.7058 -8511.7058 257.90709 257.90709 23717.718 23717.718 -1628.5265 -1628.5265 Loop time of 63.6617 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.684 hours/ns, 15.708 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 | 63.58 | 63.58 | 63.58 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014858 | 0.014858 | 0.014858 | 0.0 | 0.02 Output | 2.8223e-05 | 2.8223e-05 | 2.8223e-05 | 0.0 | 0.00 Modify | 0.061726 | 0.061726 | 0.061726 | 0.0 | 0.10 Other | | 0.005156 | | | 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: 215210 ave 215210 max 215210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215210 Ave neighs/atom = 107.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.783426920584, Press = -0.697012968798741 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8445.065 -8445.065 -8511.7058 -8511.7058 257.90709 257.90709 23717.718 23717.718 -1628.5265 -1628.5265 89000 -8447.5517 -8447.5517 -8511.7906 -8511.7906 248.6114 248.6114 23670.012 23670.012 1731.4074 1731.4074 Loop time of 63.5596 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.655 hours/ns, 15.733 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 | 63.478 | 63.478 | 63.478 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014975 | 0.014975 | 0.014975 | 0.0 | 0.02 Output | 2.7371e-05 | 2.7371e-05 | 2.7371e-05 | 0.0 | 0.00 Modify | 0.06169 | 0.06169 | 0.06169 | 0.0 | 0.10 Other | | 0.005163 | | | 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: 214400 ave 214400 max 214400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214400 Ave neighs/atom = 107.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.794604848974, Press = 0.0562612858232093 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8447.5517 -8447.5517 -8511.7906 -8511.7906 248.6114 248.6114 23670.012 23670.012 1731.4074 1731.4074 90000 -8444.8784 -8444.8784 -8512.2519 -8512.2519 260.74228 260.74228 23714.766 23714.766 -1409.4779 -1409.4779 Loop time of 63.7354 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.704 hours/ns, 15.690 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 | 63.654 | 63.654 | 63.654 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014875 | 0.014875 | 0.014875 | 0.0 | 0.02 Output | 2.7482e-05 | 2.7482e-05 | 2.7482e-05 | 0.0 | 0.00 Modify | 0.0618 | 0.0618 | 0.0618 | 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: 215386 ave 215386 max 215386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215386 Ave neighs/atom = 107.693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.827791528345, Press = -1.2326211016029 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8444.8784 -8444.8784 -8512.2519 -8512.2519 260.74228 260.74228 23714.766 23714.766 -1409.4779 -1409.4779 91000 -8448.3748 -8448.3748 -8512.2745 -8512.2745 247.29867 247.29867 23690.338 23690.338 48.063613 48.063613 Loop time of 63.5966 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.666 hours/ns, 15.724 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 | 63.515 | 63.515 | 63.515 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014971 | 0.014971 | 0.014971 | 0.0 | 0.02 Output | 2.7693e-05 | 2.7693e-05 | 2.7693e-05 | 0.0 | 0.00 Modify | 0.061698 | 0.061698 | 0.061698 | 0.0 | 0.10 Other | | 0.005158 | | | 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: 214408 ave 214408 max 214408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214408 Ave neighs/atom = 107.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.847841908048, Press = 0.658780496224474 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8448.3748 -8448.3748 -8512.2745 -8512.2745 247.29867 247.29867 23690.338 23690.338 48.063613 48.063613 92000 -8446.6499 -8446.6499 -8512.8529 -8512.8529 256.21232 256.21232 23678.294 23678.294 948.58433 948.58433 Loop time of 63.7083 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.697 hours/ns, 15.697 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 | 63.627 | 63.627 | 63.627 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014847 | 0.014847 | 0.014847 | 0.0 | 0.02 Output | 2.6911e-05 | 2.6911e-05 | 2.6911e-05 | 0.0 | 0.00 Modify | 0.061674 | 0.061674 | 0.061674 | 0.0 | 0.10 Other | | 0.005165 | | | 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: 214738 ave 214738 max 214738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214738 Ave neighs/atom = 107.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.862305316796, Press = -0.936951730266368 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8446.6499 -8446.6499 -8512.8529 -8512.8529 256.21232 256.21232 23678.294 23678.294 948.58433 948.58433 93000 -8448.1746 -8448.1746 -8513.3729 -8513.3729 252.32396 252.32396 23696.353 23696.353 -508.1985 -508.1985 Loop time of 63.8571 on 1 procs for 1000 steps with 2000 atoms Performance: 1.353 ns/day, 17.738 hours/ns, 15.660 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 | 63.775 | 63.775 | 63.775 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014937 | 0.014937 | 0.014937 | 0.0 | 0.02 Output | 2.7141e-05 | 2.7141e-05 | 2.7141e-05 | 0.0 | 0.00 Modify | 0.06176 | 0.06176 | 0.06176 | 0.0 | 0.10 Other | | 0.005156 | | | 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: 215048 ave 215048 max 215048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215048 Ave neighs/atom = 107.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.860549784375, Press = -0.00865985366383796 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8448.1746 -8448.1746 -8513.3729 -8513.3729 252.32396 252.32396 23696.353 23696.353 -508.1985 -508.1985 94000 -8445.8146 -8445.8146 -8512.2041 -8512.2041 256.93442 256.93442 23679.699 23679.699 931.03043 931.03043 Loop time of 63.8042 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.723 hours/ns, 15.673 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 | 63.722 | 63.722 | 63.722 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014872 | 0.014872 | 0.014872 | 0.0 | 0.02 Output | 2.8063e-05 | 2.8063e-05 | 2.8063e-05 | 0.0 | 0.00 Modify | 0.061694 | 0.061694 | 0.061694 | 0.0 | 0.10 Other | | 0.005163 | | | 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: 214742 ave 214742 max 214742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214742 Ave neighs/atom = 107.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.853919573208, Press = -0.80851974917493 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8445.8146 -8445.8146 -8512.2041 -8512.2041 256.93442 256.93442 23679.699 23679.699 931.03043 931.03043 95000 -8449.6374 -8449.6374 -8513.8503 -8513.8503 248.51067 248.51067 23715.229 23715.229 -1971.9587 -1971.9587 Loop time of 63.6527 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.681 hours/ns, 15.710 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 | 63.571 | 63.571 | 63.571 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01486 | 0.01486 | 0.01486 | 0.0 | 0.02 Output | 2.7281e-05 | 2.7281e-05 | 2.7281e-05 | 0.0 | 0.00 Modify | 0.061717 | 0.061717 | 0.061717 | 0.0 | 0.10 Other | | 0.005166 | | | 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: 214792 ave 214792 max 214792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214792 Ave neighs/atom = 107.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.846844680126, Press = -0.0628368032070994 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8449.6374 -8449.6374 -8513.8503 -8513.8503 248.51067 248.51067 23715.229 23715.229 -1971.9587 -1971.9587 96000 -8447.2531 -8447.2531 -8513.8848 -8513.8848 257.87134 257.87134 23646.19 23646.19 3117.5229 3117.5229 Loop time of 63.6421 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.678 hours/ns, 15.713 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 | 63.56 | 63.56 | 63.56 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014921 | 0.014921 | 0.014921 | 0.0 | 0.02 Output | 2.7102e-05 | 2.7102e-05 | 2.7102e-05 | 0.0 | 0.00 Modify | 0.061702 | 0.061702 | 0.061702 | 0.0 | 0.10 Other | | 0.00516 | | | 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: 214374 ave 214374 max 214374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214374 Ave neighs/atom = 107.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.842207084371, Press = -0.469105326902548 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8447.2531 -8447.2531 -8513.8848 -8513.8848 257.87134 257.87134 23646.19 23646.19 3117.5229 3117.5229 97000 -8449.247 -8449.247 -8512.3081 -8512.3081 244.05308 244.05308 23725.506 23725.506 -2475.284 -2475.284 Loop time of 63.625 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.674 hours/ns, 15.717 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 | 63.543 | 63.543 | 63.543 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014837 | 0.014837 | 0.014837 | 0.0 | 0.02 Output | 2.7351e-05 | 2.7351e-05 | 2.7351e-05 | 0.0 | 0.00 Modify | 0.061708 | 0.061708 | 0.061708 | 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: 215564 ave 215564 max 215564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215564 Ave neighs/atom = 107.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.841765777181, Press = -0.644676804805102 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8449.247 -8449.247 -8512.3081 -8512.3081 244.05308 244.05308 23725.506 23725.506 -2475.284 -2475.284 98000 -8447.0241 -8447.0241 -8511.1627 -8511.1627 248.22307 248.22307 23676.774 23676.774 1383.0217 1383.0217 Loop time of 63.5292 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.647 hours/ns, 15.741 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 | 63.447 | 63.447 | 63.447 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014976 | 0.014976 | 0.014976 | 0.0 | 0.02 Output | 2.7772e-05 | 2.7772e-05 | 2.7772e-05 | 0.0 | 0.00 Modify | 0.061746 | 0.061746 | 0.061746 | 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: 214192 ave 214192 max 214192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214192 Ave neighs/atom = 107.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.838883696426, Press = -0.0120680792927384 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8447.0241 -8447.0241 -8511.1627 -8511.1627 248.22307 248.22307 23676.774 23676.774 1383.0217 1383.0217 99000 -8446.3053 -8446.3053 -8512.7805 -8512.7805 257.26597 257.26597 23694.003 23694.003 -181.7932 -181.7932 Loop time of 63.7364 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.705 hours/ns, 15.690 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 | 63.655 | 63.655 | 63.655 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01489 | 0.01489 | 0.01489 | 0.0 | 0.02 Output | 2.7422e-05 | 2.7422e-05 | 2.7422e-05 | 0.0 | 0.00 Modify | 0.06166 | 0.06166 | 0.06166 | 0.0 | 0.10 Other | | 0.005153 | | | 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: 214908 ave 214908 max 214908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214908 Ave neighs/atom = 107.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.835497121769, Press = -0.62555122424766 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8446.3053 -8446.3053 -8512.7805 -8512.7805 257.26597 257.26597 23694.003 23694.003 -181.7932 -181.7932 100000 -8449.026 -8449.026 -8514.1651 -8514.1651 252.09507 252.09507 23702.659 23702.659 -1169.8612 -1169.8612 Loop time of 63.667 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.685 hours/ns, 15.707 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 | 63.585 | 63.585 | 63.585 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01494 | 0.01494 | 0.01494 | 0.0 | 0.02 Output | 5.1557e-05 | 5.1557e-05 | 5.1557e-05 | 0.0 | 0.00 Modify | 0.061674 | 0.061674 | 0.061674 | 0.0 | 0.10 Other | | 0.005155 | | | 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: 214642 ave 214642 max 214642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214642 Ave neighs/atom = 107.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.816251799567, Press = -0.128510231880852 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8449.026 -8449.026 -8514.1651 -8514.1651 252.09507 252.09507 23702.659 23702.659 -1169.8612 -1169.8612 101000 -8447.9685 -8447.9685 -8512.3296 -8512.3296 249.08414 249.08414 23644.666 23644.666 3272.7409 3272.7409 Loop time of 63.6139 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.671 hours/ns, 15.720 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 | 63.532 | 63.532 | 63.532 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 0.02 Output | 2.7151e-05 | 2.7151e-05 | 2.7151e-05 | 0.0 | 0.00 Modify | 0.061795 | 0.061795 | 0.061795 | 0.0 | 0.10 Other | | 0.005164 | | | 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: 214588 ave 214588 max 214588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214588 Ave neighs/atom = 107.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.799560753422, Press = -0.437165441263258 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8447.9685 -8447.9685 -8512.3296 -8512.3296 249.08414 249.08414 23644.666 23644.666 3272.7409 3272.7409 102000 -8448.2739 -8448.2739 -8512.9474 -8512.9474 250.29309 250.29309 23743.798 23743.798 -3875.1104 -3875.1104 Loop time of 63.7285 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.702 hours/ns, 15.692 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 | 63.647 | 63.647 | 63.647 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014969 | 0.014969 | 0.014969 | 0.0 | 0.02 Output | 2.7332e-05 | 2.7332e-05 | 2.7332e-05 | 0.0 | 0.00 Modify | 0.061723 | 0.061723 | 0.061723 | 0.0 | 0.10 Other | | 0.005165 | | | 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: 215134 ave 215134 max 215134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215134 Ave neighs/atom = 107.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.794264101711, Press = -0.605199159895995 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8448.2739 -8448.2739 -8512.9474 -8512.9474 250.29309 250.29309 23743.798 23743.798 -3875.1104 -3875.1104 103000 -8447.394 -8447.394 -8512.5491 -8512.5491 252.15724 252.15724 23665.487 23665.487 1896.9215 1896.9215 Loop time of 63.6238 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.673 hours/ns, 15.717 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 | 63.542 | 63.542 | 63.542 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014903 | 0.014903 | 0.014903 | 0.0 | 0.02 Output | 2.7151e-05 | 2.7151e-05 | 2.7151e-05 | 0.0 | 0.00 Modify | 0.061731 | 0.061731 | 0.061731 | 0.0 | 0.10 Other | | 0.005166 | | | 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: 213952 ave 213952 max 213952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213952 Ave neighs/atom = 106.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.783565322156, Press = 0.193011704405599 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8447.394 -8447.394 -8512.5491 -8512.5491 252.15724 252.15724 23665.487 23665.487 1896.9215 1896.9215 104000 -8447.693 -8447.693 -8512.7088 -8512.7088 251.61791 251.61791 23700.396 23700.396 -763.08265 -763.08265 Loop time of 63.7433 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.706 hours/ns, 15.688 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 | 63.662 | 63.662 | 63.662 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014861 | 0.014861 | 0.014861 | 0.0 | 0.02 Output | 2.647e-05 | 2.647e-05 | 2.647e-05 | 0.0 | 0.00 Modify | 0.061682 | 0.061682 | 0.061682 | 0.0 | 0.10 Other | | 0.005175 | | | 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: 215108 ave 215108 max 215108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215108 Ave neighs/atom = 107.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.793432620902, Press = -0.712076161955311 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8447.693 -8447.693 -8512.7088 -8512.7088 251.61791 251.61791 23700.396 23700.396 -763.08265 -763.08265 105000 -8446.3844 -8446.3844 -8512.4664 -8512.4664 255.74418 255.74418 23694.399 23694.399 -150.57477 -150.57477 Loop time of 63.6827 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.690 hours/ns, 15.703 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 | 63.601 | 63.601 | 63.601 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014882 | 0.014882 | 0.014882 | 0.0 | 0.02 Output | 2.7021e-05 | 2.7021e-05 | 2.7021e-05 | 0.0 | 0.00 Modify | 0.061726 | 0.061726 | 0.061726 | 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: 214476 ave 214476 max 214476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214476 Ave neighs/atom = 107.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.793055191517, Press = 0.077260725492378 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8446.3844 -8446.3844 -8512.4664 -8512.4664 255.74418 255.74418 23694.399 23694.399 -150.57477 -150.57477 106000 -8445.8665 -8445.8665 -8512.2892 -8512.2892 257.0625 257.0625 23674.568 23674.568 1210.7948 1210.7948 Loop time of 63.6458 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.679 hours/ns, 15.712 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 | 63.564 | 63.564 | 63.564 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01489 | 0.01489 | 0.01489 | 0.0 | 0.02 Output | 2.7382e-05 | 2.7382e-05 | 2.7382e-05 | 0.0 | 0.00 Modify | 0.061614 | 0.061614 | 0.061614 | 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: 214636 ave 214636 max 214636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214636 Ave neighs/atom = 107.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.800273987142, Press = -0.523916542685412 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8445.8665 -8445.8665 -8512.2892 -8512.2892 257.0625 257.0625 23674.568 23674.568 1210.7948 1210.7948 107000 -8445.7018 -8445.7018 -8512.4778 -8512.4778 258.43021 258.43021 23750.703 23750.703 -4081.0528 -4081.0528 Loop time of 63.644 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.679 hours/ns, 15.712 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 | 63.562 | 63.562 | 63.562 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014842 | 0.014842 | 0.014842 | 0.0 | 0.02 Output | 2.7492e-05 | 2.7492e-05 | 2.7492e-05 | 0.0 | 0.00 Modify | 0.061703 | 0.061703 | 0.061703 | 0.0 | 0.10 Other | | 0.005171 | | | 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: 214688 ave 214688 max 214688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214688 Ave neighs/atom = 107.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.796126080733, Press = -0.383142189057727 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8445.7018 -8445.7018 -8512.4778 -8512.4778 258.43021 258.43021 23750.703 23750.703 -4081.0528 -4081.0528 108000 -8449.7053 -8449.7053 -8515.3519 -8515.3519 254.05905 254.05905 23634.718 23634.718 3558.6099 3558.6099 Loop time of 63.5292 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.647 hours/ns, 15.741 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 | 63.447 | 63.447 | 63.447 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014869 | 0.014869 | 0.014869 | 0.0 | 0.02 Output | 2.7301e-05 | 2.7301e-05 | 2.7301e-05 | 0.0 | 0.00 Modify | 0.061692 | 0.061692 | 0.061692 | 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: 213904 ave 213904 max 213904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213904 Ave neighs/atom = 106.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.78417548104, Press = 0.349332101960568 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8449.7053 -8449.7053 -8515.3519 -8515.3519 254.05905 254.05905 23634.718 23634.718 3558.6099 3558.6099 109000 -8447.6591 -8447.6591 -8511.794 -8511.794 248.20864 248.20864 23702.763 23702.763 -839.44971 -839.44971 Loop time of 63.7481 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.708 hours/ns, 15.687 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 | 63.666 | 63.666 | 63.666 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014953 | 0.014953 | 0.014953 | 0.0 | 0.02 Output | 2.8003e-05 | 2.8003e-05 | 2.8003e-05 | 0.0 | 0.00 Modify | 0.061754 | 0.061754 | 0.061754 | 0.0 | 0.10 Other | | 0.005154 | | | 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: 215680 ave 215680 max 215680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215680 Ave neighs/atom = 107.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.765974243336, Press = -0.712704833261053 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8447.6591 -8447.6591 -8511.794 -8511.794 248.20864 248.20864 23702.763 23702.763 -839.44971 -839.44971 110000 -8448.576 -8448.576 -8513.185 -8513.185 250.04325 250.04325 23685.735 23685.735 192.81194 192.81194 Loop time of 63.6144 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.671 hours/ns, 15.720 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 | 63.533 | 63.533 | 63.533 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01487 | 0.01487 | 0.01487 | 0.0 | 0.02 Output | 2.7291e-05 | 2.7291e-05 | 2.7291e-05 | 0.0 | 0.00 Modify | 0.061638 | 0.061638 | 0.061638 | 0.0 | 0.10 Other | | 0.00516 | | | 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: 214176 ave 214176 max 214176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214176 Ave neighs/atom = 107.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.767768902587, Press = 0.154615305099186 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8448.576 -8448.576 -8513.185 -8513.185 250.04325 250.04325 23685.735 23685.735 192.81194 192.81194 111000 -8446.8501 -8446.8501 -8512.4266 -8512.4266 253.78795 253.78795 23682.745 23682.745 660.95984 660.95984 Loop time of 63.6965 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.693 hours/ns, 15.699 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 | 63.615 | 63.615 | 63.615 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014954 | 0.014954 | 0.014954 | 0.0 | 0.02 Output | 3.206e-05 | 3.206e-05 | 3.206e-05 | 0.0 | 0.00 Modify | 0.061617 | 0.061617 | 0.061617 | 0.0 | 0.10 Other | | 0.005178 | | | 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: 214772 ave 214772 max 214772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214772 Ave neighs/atom = 107.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.756039944267, Press = -0.446703289195217 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8446.8501 -8446.8501 -8512.4266 -8512.4266 253.78795 253.78795 23682.745 23682.745 660.95984 660.95984 112000 -8445.7898 -8445.7898 -8511.7097 -8511.7097 255.11662 255.11662 23716.89 23716.89 -1671.652 -1671.652 Loop time of 63.7207 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.700 hours/ns, 15.693 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 | 63.639 | 63.639 | 63.639 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014928 | 0.014928 | 0.014928 | 0.0 | 0.02 Output | 2.7873e-05 | 2.7873e-05 | 2.7873e-05 | 0.0 | 0.00 Modify | 0.061776 | 0.061776 | 0.061776 | 0.0 | 0.10 Other | | 0.005167 | | | 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: 214638 ave 214638 max 214638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214638 Ave neighs/atom = 107.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.760949718207, Press = 0.0252590739593718 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8445.7898 -8445.7898 -8511.7097 -8511.7097 255.11662 255.11662 23716.89 23716.89 -1671.652 -1671.652 113000 -8448.5611 -8448.5611 -8512.6097 -8512.6097 247.87486 247.87486 23633.679 23633.679 4023.4184 4023.4184 Loop time of 63.5272 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.646 hours/ns, 15.741 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 | 63.445 | 63.445 | 63.445 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014945 | 0.014945 | 0.014945 | 0.0 | 0.02 Output | 2.7542e-05 | 2.7542e-05 | 2.7542e-05 | 0.0 | 0.00 Modify | 0.061697 | 0.061697 | 0.061697 | 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: 214334 ave 214334 max 214334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214334 Ave neighs/atom = 107.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.775084462549, Press = -0.239770256131886 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8448.5611 -8448.5611 -8512.6097 -8512.6097 247.87486 247.87486 23633.679 23633.679 4023.4184 4023.4184 114000 -8445.7324 -8445.7324 -8511.3437 -8511.3437 253.9226 253.9226 23741.408 23741.408 -3356.7771 -3356.7771 Loop time of 63.5743 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.660 hours/ns, 15.730 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 | 63.493 | 63.493 | 63.493 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014872 | 0.014872 | 0.014872 | 0.0 | 0.02 Output | 2.6921e-05 | 2.6921e-05 | 2.6921e-05 | 0.0 | 0.00 Modify | 0.061675 | 0.061675 | 0.061675 | 0.0 | 0.10 Other | | 0.005164 | | | 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: 215302 ave 215302 max 215302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215302 Ave neighs/atom = 107.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.791903722955, Press = -0.404304925912075 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8445.7324 -8445.7324 -8511.3437 -8511.3437 253.9226 253.9226 23741.408 23741.408 -3356.7771 -3356.7771 115000 -8447.8102 -8447.8102 -8511.3992 -8511.3992 246.09579 246.09579 23666.543 23666.543 1892.3507 1892.3507 Loop time of 63.5386 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.650 hours/ns, 15.738 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 | 63.457 | 63.457 | 63.457 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014831 | 0.014831 | 0.014831 | 0.0 | 0.02 Output | 2.7972e-05 | 2.7972e-05 | 2.7972e-05 | 0.0 | 0.00 Modify | 0.061644 | 0.061644 | 0.061644 | 0.0 | 0.10 Other | | 0.005148 | | | 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: 213784 ave 213784 max 213784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213784 Ave neighs/atom = 106.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.803581580746, Press = 0.276081551380974 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8447.8102 -8447.8102 -8511.3992 -8511.3992 246.09579 246.09579 23666.543 23666.543 1892.3507 1892.3507 116000 -8446.1268 -8446.1268 -8512.7444 -8512.7444 257.81712 257.81712 23696.329 23696.329 -317.54952 -317.54952 Loop time of 63.6738 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.687 hours/ns, 15.705 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 | 63.592 | 63.592 | 63.592 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014875 | 0.014875 | 0.014875 | 0.0 | 0.02 Output | 2.7181e-05 | 2.7181e-05 | 2.7181e-05 | 0.0 | 0.00 Modify | 0.061613 | 0.061613 | 0.061613 | 0.0 | 0.10 Other | | 0.005156 | | | 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: 214670 ave 214670 max 214670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214670 Ave neighs/atom = 107.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.828126923875, Press = -0.588169246295324 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8446.1268 -8446.1268 -8512.7444 -8512.7444 257.81712 257.81712 23696.329 23696.329 -317.54952 -317.54952 117000 -8445.4554 -8445.4554 -8512.1301 -8512.1301 258.0381 258.0381 23713.206 23713.206 -1357.473 -1357.473 Loop time of 63.7722 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.714 hours/ns, 15.681 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 | 63.69 | 63.69 | 63.69 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014832 | 0.014832 | 0.014832 | 0.0 | 0.02 Output | 2.7912e-05 | 2.7912e-05 | 2.7912e-05 | 0.0 | 0.00 Modify | 0.061727 | 0.061727 | 0.061727 | 0.0 | 0.10 Other | | 0.00516 | | | 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: 214780 ave 214780 max 214780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214780 Ave neighs/atom = 107.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.828816272554, Press = 0.0958197686531665 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8445.4554 -8445.4554 -8512.1301 -8512.1301 258.0381 258.0381 23713.206 23713.206 -1357.473 -1357.473 118000 -8446.9145 -8446.9145 -8513.0202 -8513.0202 255.83604 255.83604 23661.431 23661.431 2141.349 2141.349 Loop time of 63.588 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.663 hours/ns, 15.726 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 | 63.506 | 63.506 | 63.506 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014873 | 0.014873 | 0.014873 | 0.0 | 0.02 Output | 2.8564e-05 | 2.8564e-05 | 2.8564e-05 | 0.0 | 0.00 Modify | 0.061663 | 0.061663 | 0.061663 | 0.0 | 0.10 Other | | 0.005164 | | | 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: 214396 ave 214396 max 214396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214396 Ave neighs/atom = 107.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.819941349259, Press = -0.33166969477354 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8446.9145 -8446.9145 -8513.0202 -8513.0202 255.83604 255.83604 23661.431 23661.431 2141.349 2141.349 119000 -8445.6308 -8445.6308 -8511.8275 -8511.8275 256.18802 256.18802 23738.383 23738.383 -3112.9685 -3112.9685 Loop time of 63.7194 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.700 hours/ns, 15.694 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 | 63.638 | 63.638 | 63.638 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014917 | 0.014917 | 0.014917 | 0.0 | 0.02 Output | 2.7752e-05 | 2.7752e-05 | 2.7752e-05 | 0.0 | 0.00 Modify | 0.061667 | 0.061667 | 0.061667 | 0.0 | 0.10 Other | | 0.00515 | | | 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: 215266 ave 215266 max 215266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215266 Ave neighs/atom = 107.633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.832721630723, Press = -0.337008371254701 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8445.6308 -8445.6308 -8511.8275 -8511.8275 256.18802 256.18802 23738.383 23738.383 -3112.9685 -3112.9685 120000 -8445.0261 -8445.0261 -8512.7154 -8512.7154 261.96475 261.96475 23653.812 23653.812 2806.6475 2806.6475 Loop time of 63.7383 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.705 hours/ns, 15.689 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 | 63.657 | 63.657 | 63.657 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0149 | 0.0149 | 0.0149 | 0.0 | 0.02 Output | 2.7181e-05 | 2.7181e-05 | 2.7181e-05 | 0.0 | 0.00 Modify | 0.061657 | 0.061657 | 0.061657 | 0.0 | 0.10 Other | | 0.005153 | | | 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: 214124 ave 214124 max 214124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214124 Ave neighs/atom = 107.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.831083880631, Press = 0.291369066814192 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8445.0261 -8445.0261 -8512.7154 -8512.7154 261.96475 261.96475 23653.812 23653.812 2806.6475 2806.6475 121000 -8446.5778 -8446.5778 -8512.82 -8512.82 256.36396 256.36396 23707.103 23707.103 -1041.2535 -1041.2535 Loop time of 63.6427 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.679 hours/ns, 15.713 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 | 63.561 | 63.561 | 63.561 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014898 | 0.014898 | 0.014898 | 0.0 | 0.02 Output | 2.667e-05 | 2.667e-05 | 2.667e-05 | 0.0 | 0.00 Modify | 0.061625 | 0.061625 | 0.061625 | 0.0 | 0.10 Other | | 0.005167 | | | 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: 215248 ave 215248 max 215248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215248 Ave neighs/atom = 107.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.851313007748, Press = -0.480346020197799 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8446.5778 -8446.5778 -8512.82 -8512.82 256.36396 256.36396 23707.103 23707.103 -1041.2535 -1041.2535 122000 -8446.0881 -8446.0881 -8511.3716 -8511.3716 252.65367 252.65367 23690.555 23690.555 269.51709 269.51709 Loop time of 63.7554 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.710 hours/ns, 15.685 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 | 63.674 | 63.674 | 63.674 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0149 | 0.0149 | 0.0149 | 0.0 | 0.02 Output | 2.7461e-05 | 2.7461e-05 | 2.7461e-05 | 0.0 | 0.00 Modify | 0.06172 | 0.06172 | 0.06172 | 0.0 | 0.10 Other | | 0.005167 | | | 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: 214570 ave 214570 max 214570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214570 Ave neighs/atom = 107.285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.857760309498, Press = 0.093386847245417 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8446.0881 -8446.0881 -8511.3716 -8511.3716 252.65367 252.65367 23690.555 23690.555 269.51709 269.51709 123000 -8452.3295 -8452.3295 -8515.0311 -8515.0311 242.66193 242.66193 23678.315 23678.315 455.3019 455.3019 Loop time of 63.7318 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.703 hours/ns, 15.691 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 | 63.65 | 63.65 | 63.65 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014881 | 0.014881 | 0.014881 | 0.0 | 0.02 Output | 2.7532e-05 | 2.7532e-05 | 2.7532e-05 | 0.0 | 0.00 Modify | 0.061679 | 0.061679 | 0.061679 | 0.0 | 0.10 Other | | 0.005166 | | | 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: 214614 ave 214614 max 214614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214614 Ave neighs/atom = 107.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.85868804797, Press = -0.319179801633976 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8452.3295 -8452.3295 -8515.0311 -8515.0311 242.66193 242.66193 23678.315 23678.315 455.3019 455.3019 124000 -8447.0924 -8447.0924 -8512.4042 -8512.4042 252.7636 252.7636 23712.238 23712.238 -1376.0793 -1376.0793 Loop time of 63.77 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.714 hours/ns, 15.681 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 | 63.688 | 63.688 | 63.688 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014888 | 0.014888 | 0.014888 | 0.0 | 0.02 Output | 2.652e-05 | 2.652e-05 | 2.652e-05 | 0.0 | 0.00 Modify | 0.061667 | 0.061667 | 0.061667 | 0.0 | 0.10 Other | | 0.005163 | | | 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: 215362 ave 215362 max 215362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215362 Ave neighs/atom = 107.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.847270592385, Press = 0.121826602067 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8447.0924 -8447.0924 -8512.4042 -8512.4042 252.7636 252.7636 23712.238 23712.238 -1376.0793 -1376.0793 125000 -8448.6004 -8448.6004 -8513.8387 -8513.8387 252.47896 252.47896 23632.851 23632.851 4036.0752 4036.0752 Loop time of 63.6933 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.693 hours/ns, 15.700 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 | 63.612 | 63.612 | 63.612 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014836 | 0.014836 | 0.014836 | 0.0 | 0.02 Output | 2.9717e-05 | 2.9717e-05 | 2.9717e-05 | 0.0 | 0.00 Modify | 0.061659 | 0.061659 | 0.061659 | 0.0 | 0.10 Other | | 0.005161 | | | 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: 214460 ave 214460 max 214460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214460 Ave neighs/atom = 107.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.843669363139, Press = -0.376717132887272 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8448.6004 -8448.6004 -8513.8387 -8513.8387 252.47896 252.47896 23632.851 23632.851 4036.0752 4036.0752 126000 -8450.9954 -8450.9954 -8515.3674 -8515.3674 249.12632 249.12632 23719.701 23719.701 -2575.6788 -2575.6788 Loop time of 63.855 on 1 procs for 1000 steps with 2000 atoms Performance: 1.353 ns/day, 17.738 hours/ns, 15.660 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 | 63.773 | 63.773 | 63.773 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014856 | 0.014856 | 0.014856 | 0.0 | 0.02 Output | 2.669e-05 | 2.669e-05 | 2.669e-05 | 0.0 | 0.00 Modify | 0.061701 | 0.061701 | 0.061701 | 0.0 | 0.10 Other | | 0.00516 | | | 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: 215744 ave 215744 max 215744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215744 Ave neighs/atom = 107.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.842151234947, Press = -0.240313208888486 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8450.9954 -8450.9954 -8515.3674 -8515.3674 249.12632 249.12632 23719.701 23719.701 -2575.6788 -2575.6788 127000 -8446.0921 -8446.0921 -8512.6228 -8512.6228 257.48079 257.48079 23681.745 23681.745 835.01729 835.01729 Loop time of 63.6583 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.683 hours/ns, 15.709 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 | 63.577 | 63.577 | 63.577 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014905 | 0.014905 | 0.014905 | 0.0 | 0.02 Output | 2.6901e-05 | 2.6901e-05 | 2.6901e-05 | 0.0 | 0.00 Modify | 0.06164 | 0.06164 | 0.06164 | 0.0 | 0.10 Other | | 0.005167 | | | 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: 214516 ave 214516 max 214516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214516 Ave neighs/atom = 107.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.829047335101, Press = 0.124389536436086 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8446.0921 -8446.0921 -8512.6228 -8512.6228 257.48079 257.48079 23681.745 23681.745 835.01729 835.01729 128000 -8447.634 -8447.634 -8512.6621 -8512.6621 251.66574 251.66574 23696.509 23696.509 -484.0708 -484.0708 Loop time of 63.6475 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.680 hours/ns, 15.712 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 | 63.566 | 63.566 | 63.566 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014838 | 0.014838 | 0.014838 | 0.0 | 0.02 Output | 4.0747e-05 | 4.0747e-05 | 4.0747e-05 | 0.0 | 0.00 Modify | 0.061657 | 0.061657 | 0.061657 | 0.0 | 0.10 Other | | 0.005156 | | | 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: 214842 ave 214842 max 214842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214842 Ave neighs/atom = 107.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.818916435708, Press = -0.445375093376914 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8447.634 -8447.634 -8512.6621 -8512.6621 251.66574 251.66574 23696.509 23696.509 -484.0708 -484.0708 129000 -8445.1594 -8445.1594 -8511.9921 -8511.9921 258.64929 258.64929 23708.166 23708.166 -901.05504 -901.05504 Loop time of 63.5311 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.648 hours/ns, 15.740 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 | 63.449 | 63.449 | 63.449 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014963 | 0.014963 | 0.014963 | 0.0 | 0.02 Output | 4.0697e-05 | 4.0697e-05 | 4.0697e-05 | 0.0 | 0.00 Modify | 0.061706 | 0.061706 | 0.061706 | 0.0 | 0.10 Other | | 0.005166 | | | 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: 214520 ave 214520 max 214520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214520 Ave neighs/atom = 107.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.816595629142, Press = 0.253451575644361 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8445.1594 -8445.1594 -8511.9921 -8511.9921 258.64929 258.64929 23708.166 23708.166 -901.05504 -901.05504 130000 -8449.9216 -8449.9216 -8515.5605 -8515.5605 254.02914 254.02914 23634.066 23634.066 3726.2252 3726.2252 Loop time of 63.7796 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.717 hours/ns, 15.679 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 | 63.698 | 63.698 | 63.698 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014869 | 0.014869 | 0.014869 | 0.0 | 0.02 Output | 4.0156e-05 | 4.0156e-05 | 4.0156e-05 | 0.0 | 0.00 Modify | 0.061768 | 0.061768 | 0.061768 | 0.0 | 0.10 Other | | 0.005147 | | | 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: 214370 ave 214370 max 214370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214370 Ave neighs/atom = 107.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.812481767548, Press = -0.618924968112025 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8449.9216 -8449.9216 -8515.5605 -8515.5605 254.02914 254.02914 23634.066 23634.066 3726.2252 3726.2252 131000 -8446.8561 -8446.8561 -8512.4731 -8512.4731 253.94423 253.94423 23729.429 23729.429 -2682.2525 -2682.2525 Loop time of 63.757 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.710 hours/ns, 15.685 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 | 63.675 | 63.675 | 63.675 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014964 | 0.014964 | 0.014964 | 0.0 | 0.02 Output | 7.434e-05 | 7.434e-05 | 7.434e-05 | 0.0 | 0.00 Modify | 0.06173 | 0.06173 | 0.06173 | 0.0 | 0.10 Other | | 0.005166 | | | 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: 215998 ave 215998 max 215998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215998 Ave neighs/atom = 107.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.796907232553, Press = -0.00240538404464026 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8446.8561 -8446.8561 -8512.4731 -8512.4731 253.94423 253.94423 23729.429 23729.429 -2682.2525 -2682.2525 132000 -8447.6054 -8447.6054 -8512.7041 -8512.7041 251.93856 251.93856 23667.501 23667.501 1739.2788 1739.2788 Loop time of 63.6489 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.680 hours/ns, 15.711 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 | 63.567 | 63.567 | 63.567 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 0.02 Output | 4.1658e-05 | 4.1658e-05 | 4.1658e-05 | 0.0 | 0.00 Modify | 0.061792 | 0.061792 | 0.061792 | 0.0 | 0.10 Other | | 0.005171 | | | 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: 214374 ave 214374 max 214374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214374 Ave neighs/atom = 107.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.799082425658, Press = 0.0296939014894752 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8447.6054 -8447.6054 -8512.7041 -8512.7041 251.93856 251.93856 23667.501 23667.501 1739.2788 1739.2788 133000 -8446.4774 -8446.4774 -8512.3591 -8512.3591 254.96864 254.96864 23721.239 23721.239 -2036.6581 -2036.6581 Loop time of 63.7636 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.712 hours/ns, 15.683 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 | 63.682 | 63.682 | 63.682 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014948 | 0.014948 | 0.014948 | 0.0 | 0.02 Output | 4.0687e-05 | 4.0687e-05 | 4.0687e-05 | 0.0 | 0.00 Modify | 0.061673 | 0.061673 | 0.061673 | 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: 215128 ave 215128 max 215128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215128 Ave neighs/atom = 107.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.782008831217, Press = -0.294095510860373 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8446.4774 -8446.4774 -8512.3591 -8512.3591 254.96864 254.96864 23721.239 23721.239 -2036.6581 -2036.6581 134000 -8449.351 -8449.351 -8514.9837 -8514.9837 254.00556 254.00556 23671.836 23671.836 1053.2641 1053.2641 Loop time of 63.6254 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.674 hours/ns, 15.717 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 | 63.544 | 63.544 | 63.544 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014901 | 0.014901 | 0.014901 | 0.0 | 0.02 Output | 4.0426e-05 | 4.0426e-05 | 4.0426e-05 | 0.0 | 0.00 Modify | 0.061763 | 0.061763 | 0.061763 | 0.0 | 0.10 Other | | 0.005163 | | | 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: 214360 ave 214360 max 214360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214360 Ave neighs/atom = 107.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.780319115603, Press = 0.227603858089832 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8449.351 -8449.351 -8514.9837 -8514.9837 254.00556 254.00556 23671.836 23671.836 1053.2641 1053.2641 135000 -8447.2886 -8447.2886 -8511.7524 -8511.7524 249.48163 249.48163 23698.138 23698.138 -327.79016 -327.79016 Loop time of 63.6279 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.674 hours/ns, 15.716 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 | 63.546 | 63.546 | 63.546 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014897 | 0.014897 | 0.014897 | 0.0 | 0.02 Output | 4.1358e-05 | 4.1358e-05 | 4.1358e-05 | 0.0 | 0.00 Modify | 0.061773 | 0.061773 | 0.061773 | 0.0 | 0.10 Other | | 0.005157 | | | 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: 215372 ave 215372 max 215372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215372 Ave neighs/atom = 107.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.78346660126, Press = -0.619685876358033 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8447.2886 -8447.2886 -8511.7524 -8511.7524 249.48163 249.48163 23698.138 23698.138 -327.79016 -327.79016 136000 -8449.5269 -8449.5269 -8513.1058 -8513.1058 246.05698 246.05698 23712.607 23712.607 -1810.1964 -1810.1964 Loop time of 63.607 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.669 hours/ns, 15.722 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 | 63.525 | 63.525 | 63.525 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015014 | 0.015014 | 0.015014 | 0.0 | 0.02 Output | 4.0627e-05 | 4.0627e-05 | 4.0627e-05 | 0.0 | 0.00 Modify | 0.06183 | 0.06183 | 0.06183 | 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: 214650 ave 214650 max 214650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214650 Ave neighs/atom = 107.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.782201800953, Press = 0.616627624291534 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8449.5269 -8449.5269 -8513.1058 -8513.1058 246.05698 246.05698 23712.607 23712.607 -1810.1964 -1810.1964 137000 -8449.1939 -8449.1939 -8513.5566 -8513.5566 249.09048 249.09048 23661.645 23661.645 1895.7656 1895.7656 Loop time of 63.7125 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.698 hours/ns, 15.696 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 | 63.631 | 63.631 | 63.631 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014933 | 0.014933 | 0.014933 | 0.0 | 0.02 Output | 4.1277e-05 | 4.1277e-05 | 4.1277e-05 | 0.0 | 0.00 Modify | 0.06177 | 0.06177 | 0.06177 | 0.0 | 0.10 Other | | 0.00516 | | | 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: 214396 ave 214396 max 214396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214396 Ave neighs/atom = 107.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.785414672249, Press = -0.309236193860379 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8449.1939 -8449.1939 -8513.5566 -8513.5566 249.09048 249.09048 23661.645 23661.645 1895.7656 1895.7656 138000 -8446.4037 -8446.4037 -8511.8596 -8511.8596 253.32092 253.32092 23710.768 23710.768 -1338.3454 -1338.3454 Loop time of 63.6983 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.694 hours/ns, 15.699 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 | 63.616 | 63.616 | 63.616 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014948 | 0.014948 | 0.014948 | 0.0 | 0.02 Output | 4.0506e-05 | 4.0506e-05 | 4.0506e-05 | 0.0 | 0.00 Modify | 0.061753 | 0.061753 | 0.061753 | 0.0 | 0.10 Other | | 0.005151 | | | 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: 215224 ave 215224 max 215224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215224 Ave neighs/atom = 107.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.774173816232, Press = -0.0441532335441164 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8446.4037 -8446.4037 -8511.8596 -8511.8596 253.32092 253.32092 23710.768 23710.768 -1338.3454 -1338.3454 139000 -8450.0612 -8450.0612 -8515.5035 -8515.5035 253.26847 253.26847 23673.384 23673.384 805.83887 805.83887 Loop time of 63.68 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.689 hours/ns, 15.704 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 | 63.598 | 63.598 | 63.598 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014855 | 0.014855 | 0.014855 | 0.0 | 0.02 Output | 3.9624e-05 | 3.9624e-05 | 3.9624e-05 | 0.0 | 0.00 Modify | 0.061773 | 0.061773 | 0.061773 | 0.0 | 0.10 Other | | 0.005167 | | | 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: 214316 ave 214316 max 214316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214316 Ave neighs/atom = 107.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.76578710724, Press = 0.126257571087185 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8450.0612 -8450.0612 -8515.5035 -8515.5035 253.26847 253.26847 23673.384 23673.384 805.83887 805.83887 140000 -8446.7341 -8446.7341 -8512.6472 -8512.6472 255.09045 255.09045 23707.521 23707.521 -1108.1761 -1108.1761 Loop time of 63.6516 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.681 hours/ns, 15.711 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 | 63.57 | 63.57 | 63.57 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015055 | 0.015055 | 0.015055 | 0.0 | 0.02 Output | 4.1629e-05 | 4.1629e-05 | 4.1629e-05 | 0.0 | 0.00 Modify | 0.06171 | 0.06171 | 0.06171 | 0.0 | 0.10 Other | | 0.005158 | | | 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: 215300 ave 215300 max 215300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215300 Ave neighs/atom = 107.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.753159617471, Press = -0.438436289722623 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8446.7341 -8446.7341 -8512.6472 -8512.6472 255.09045 255.09045 23707.521 23707.521 -1108.1761 -1108.1761 141000 -8448.6167 -8448.6167 -8513.1943 -8513.1943 249.92165 249.92165 23690.52 23690.52 -22.155257 -22.155257 Loop time of 63.604 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.668 hours/ns, 15.722 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 | 63.522 | 63.522 | 63.522 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014856 | 0.014856 | 0.014856 | 0.0 | 0.02 Output | 4.0105e-05 | 4.0105e-05 | 4.0105e-05 | 0.0 | 0.00 Modify | 0.061774 | 0.061774 | 0.061774 | 0.0 | 0.10 Other | | 0.005156 | | | 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: 214504 ave 214504 max 214504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214504 Ave neighs/atom = 107.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.752603517138, Press = 0.739204214588669 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8448.6167 -8448.6167 -8513.1943 -8513.1943 249.92165 249.92165 23690.52 23690.52 -22.155257 -22.155257 142000 -8445.0448 -8445.0448 -8513.256 -8513.256 263.9844 263.9844 23673.49 23673.49 1340.0311 1340.0311 Loop time of 63.7064 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.696 hours/ns, 15.697 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 | 63.625 | 63.625 | 63.625 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014857 | 0.014857 | 0.014857 | 0.0 | 0.02 Output | 4.1899e-05 | 4.1899e-05 | 4.1899e-05 | 0.0 | 0.00 Modify | 0.061717 | 0.061717 | 0.061717 | 0.0 | 0.10 Other | | 0.005169 | | | 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: 214738 ave 214738 max 214738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214738 Ave neighs/atom = 107.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.763990552799, Press = -0.527423920177627 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8445.0448 -8445.0448 -8513.256 -8513.256 263.9844 263.9844 23673.49 23673.49 1340.0311 1340.0311 143000 -8450.3686 -8450.3686 -8512.7853 -8512.7853 241.55883 241.55883 23705.131 23705.131 -1123.7987 -1123.7987 Loop time of 63.7007 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.695 hours/ns, 15.698 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 | 63.619 | 63.619 | 63.619 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014856 | 0.014856 | 0.014856 | 0.0 | 0.02 Output | 4.0165e-05 | 4.0165e-05 | 4.0165e-05 | 0.0 | 0.00 Modify | 0.061705 | 0.061705 | 0.061705 | 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: 215138 ave 215138 max 215138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215138 Ave neighs/atom = 107.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.762476526792, Press = 0.126043094597676 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8450.3686 -8450.3686 -8512.7853 -8512.7853 241.55883 241.55883 23705.131 23705.131 -1123.7987 -1123.7987 144000 -8446.9768 -8446.9768 -8512.4166 -8512.4166 253.25876 253.25876 23673.903 23673.903 1340.1337 1340.1337 Loop time of 63.6146 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.671 hours/ns, 15.720 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 | 63.533 | 63.533 | 63.533 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014848 | 0.014848 | 0.014848 | 0.0 | 0.02 Output | 4.0717e-05 | 4.0717e-05 | 4.0717e-05 | 0.0 | 0.00 Modify | 0.061749 | 0.061749 | 0.061749 | 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: 214594 ave 214594 max 214594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214594 Ave neighs/atom = 107.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.76345079942, Press = 0.0484540466646578 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8446.9768 -8446.9768 -8512.4166 -8512.4166 253.25876 253.25876 23673.903 23673.903 1340.1337 1340.1337 145000 -8450.1802 -8450.1802 -8514.83 -8514.83 250.2015 250.2015 23696.213 23696.213 -759.75008 -759.75008 Loop time of 63.731 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.703 hours/ns, 15.691 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 | 63.649 | 63.649 | 63.649 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014876 | 0.014876 | 0.014876 | 0.0 | 0.02 Output | 4.229e-05 | 4.229e-05 | 4.229e-05 | 0.0 | 0.00 Modify | 0.061747 | 0.061747 | 0.061747 | 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: 214878 ave 214878 max 214878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214878 Ave neighs/atom = 107.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.764069662272, Press = -0.225667143821077 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8450.1802 -8450.1802 -8514.83 -8514.83 250.2015 250.2015 23696.213 23696.213 -759.75008 -759.75008 146000 -8445.6934 -8445.6934 -8511.24 -8511.24 253.67227 253.67227 23691.998 23691.998 228.73794 228.73794 Loop time of 63.6753 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.688 hours/ns, 15.705 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 | 63.594 | 63.594 | 63.594 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014855 | 0.014855 | 0.014855 | 0.0 | 0.02 Output | 4.1428e-05 | 4.1428e-05 | 4.1428e-05 | 0.0 | 0.00 Modify | 0.061732 | 0.061732 | 0.061732 | 0.0 | 0.10 Other | | 0.005161 | | | 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: 214770 ave 214770 max 214770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214770 Ave neighs/atom = 107.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.756744223913, Press = 0.409870733537962 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8445.6934 -8445.6934 -8511.24 -8511.24 253.67227 253.67227 23691.998 23691.998 228.73794 228.73794 147000 -8450.1173 -8450.1173 -8513.9195 -8513.9195 246.92092 246.92092 23665.929 23665.929 1578.6015 1578.6015 Loop time of 63.6867 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.691 hours/ns, 15.702 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 | 63.605 | 63.605 | 63.605 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014871 | 0.014871 | 0.014871 | 0.0 | 0.02 Output | 4.3482e-05 | 4.3482e-05 | 4.3482e-05 | 0.0 | 0.00 Modify | 0.061722 | 0.061722 | 0.061722 | 0.0 | 0.10 Other | | 0.005162 | | | 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: 214634 ave 214634 max 214634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214634 Ave neighs/atom = 107.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.750669249491, Press = -0.524636811814865 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8450.1173 -8450.1173 -8513.9195 -8513.9195 246.92092 246.92092 23665.929 23665.929 1578.6015 1578.6015 148000 -8445.9045 -8445.9045 -8512.1119 -8512.1119 256.22939 256.22939 23724.469 23724.469 -2134.7979 -2134.7979 Loop time of 63.7047 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.696 hours/ns, 15.697 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 | 63.623 | 63.623 | 63.623 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014852 | 0.014852 | 0.014852 | 0.0 | 0.02 Output | 3.9755e-05 | 3.9755e-05 | 3.9755e-05 | 0.0 | 0.00 Modify | 0.061695 | 0.061695 | 0.061695 | 0.0 | 0.10 Other | | 0.005166 | | | 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: 215326 ave 215326 max 215326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215326 Ave neighs/atom = 107.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.741969515316, Press = 0.179081226638768 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8445.9045 -8445.9045 -8512.1119 -8512.1119 256.22939 256.22939 23724.469 23724.469 -2134.7979 -2134.7979 149000 -8447.3775 -8447.3775 -8512.8536 -8512.8536 253.39938 253.39938 23667.425 23667.425 1657.2627 1657.2627 Loop time of 63.5871 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.663 hours/ns, 15.726 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 | 63.505 | 63.505 | 63.505 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014954 | 0.014954 | 0.014954 | 0.0 | 0.02 Output | 4.1599e-05 | 4.1599e-05 | 4.1599e-05 | 0.0 | 0.00 Modify | 0.061703 | 0.061703 | 0.061703 | 0.0 | 0.10 Other | | 0.005158 | | | 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: 214216 ave 214216 max 214216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214216 Ave neighs/atom = 107.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.72809495444, Press = -0.00942230473138715 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8447.3775 -8447.3775 -8512.8536 -8512.8536 253.39938 253.39938 23667.425 23667.425 1657.2627 1657.2627 150000 -8447.1066 -8447.1066 -8513.8168 -8513.8168 258.17541 258.17541 23718.673 23718.673 -2068.8645 -2068.8645 Loop time of 63.6267 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.674 hours/ns, 15.717 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 | 63.545 | 63.545 | 63.545 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014859 | 0.014859 | 0.014859 | 0.0 | 0.02 Output | 3.9564e-05 | 3.9564e-05 | 3.9564e-05 | 0.0 | 0.00 Modify | 0.061722 | 0.061722 | 0.061722 | 0.0 | 0.10 Other | | 0.005158 | | | 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: 214944 ave 214944 max 214944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214944 Ave neighs/atom = 107.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.717206559329, Press = -0.113821260647094 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8447.1066 -8447.1066 -8513.8168 -8513.8168 258.17541 258.17541 23718.673 23718.673 -2068.8645 -2068.8645 151000 -8448.9563 -8448.9563 -8513.1397 -8513.1397 248.39633 248.39633 23666.252 23666.252 1633.0461 1633.0461 Loop time of 63.5575 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.655 hours/ns, 15.734 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 | 63.476 | 63.476 | 63.476 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014888 | 0.014888 | 0.014888 | 0.0 | 0.02 Output | 4.1038e-05 | 4.1038e-05 | 4.1038e-05 | 0.0 | 0.00 Modify | 0.061739 | 0.061739 | 0.061739 | 0.0 | 0.10 Other | | 0.005145 | | | 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: 214642 ave 214642 max 214642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214642 Ave neighs/atom = 107.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.713465851871, Press = 0.260550633130991 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8448.9563 -8448.9563 -8513.1397 -8513.1397 248.39633 248.39633 23666.252 23666.252 1633.0461 1633.0461 152000 -8443.816 -8443.816 -8510.294 -8510.294 257.27681 257.27681 23709.958 23709.958 -759.69202 -759.69202 Loop time of 63.7453 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.707 hours/ns, 15.687 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 | 63.664 | 63.664 | 63.664 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014849 | 0.014849 | 0.014849 | 0.0 | 0.02 Output | 4.0757e-05 | 4.0757e-05 | 4.0757e-05 | 0.0 | 0.00 Modify | 0.061664 | 0.061664 | 0.061664 | 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: 215188 ave 215188 max 215188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215188 Ave neighs/atom = 107.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.719505005866, Press = -0.313004418951156 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8443.816 -8443.816 -8510.294 -8510.294 257.27681 257.27681 23709.958 23709.958 -759.69202 -759.69202 153000 -8449.0797 -8449.0797 -8513.883 -8513.883 250.79557 250.79557 23679.318 23679.318 595.06123 595.06123 Loop time of 63.5983 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.666 hours/ns, 15.724 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 | 63.516 | 63.516 | 63.516 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014937 | 0.014937 | 0.014937 | 0.0 | 0.02 Output | 4.1488e-05 | 4.1488e-05 | 4.1488e-05 | 0.0 | 0.00 Modify | 0.06176 | 0.06176 | 0.06176 | 0.0 | 0.10 Other | | 0.00516 | | | 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: 214296 ave 214296 max 214296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214296 Ave neighs/atom = 107.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.735453720709, Press = 0.833761358668173 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8449.0797 -8449.0797 -8513.883 -8513.883 250.79557 250.79557 23679.318 23679.318 595.06123 595.06123 154000 -8448.4728 -8448.4728 -8513.1415 -8513.1415 250.27483 250.27483 23671.726 23671.726 1311.9265 1311.9265 Loop time of 63.7034 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.695 hours/ns, 15.698 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 | 63.622 | 63.622 | 63.622 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014903 | 0.014903 | 0.014903 | 0.0 | 0.02 Output | 4.0607e-05 | 4.0607e-05 | 4.0607e-05 | 0.0 | 0.00 Modify | 0.061712 | 0.061712 | 0.061712 | 0.0 | 0.10 Other | | 0.005167 | | | 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: 214998 ave 214998 max 214998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214998 Ave neighs/atom = 107.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.737875299557, Press = -0.511370041093156 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8448.4728 -8448.4728 -8513.1415 -8513.1415 250.27483 250.27483 23671.726 23671.726 1311.9265 1311.9265 155000 -8447.7696 -8447.7696 -8511.5204 -8511.5204 246.72209 246.72209 23718.846 23718.846 -1763.9774 -1763.9774 Loop time of 63.53 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.647 hours/ns, 15.741 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 | 63.448 | 63.448 | 63.448 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014831 | 0.014831 | 0.014831 | 0.0 | 0.02 Output | 4.1127e-05 | 4.1127e-05 | 4.1127e-05 | 0.0 | 0.00 Modify | 0.06171 | 0.06171 | 0.06171 | 0.0 | 0.10 Other | | 0.005167 | | | 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: 215238 ave 215238 max 215238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215238 Ave neighs/atom = 107.619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.722188977291, Press = 0.184448375646213 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8447.7696 -8447.7696 -8511.5204 -8511.5204 246.72209 246.72209 23718.846 23718.846 -1763.9774 -1763.9774 156000 -8448.2384 -8448.2384 -8513.0925 -8513.0925 250.99215 250.99215 23670.681 23670.681 1433.391 1433.391 Loop time of 63.5523 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.653 hours/ns, 15.735 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 | 63.47 | 63.47 | 63.47 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014854 | 0.014854 | 0.014854 | 0.0 | 0.02 Output | 4.0416e-05 | 4.0416e-05 | 4.0416e-05 | 0.0 | 0.00 Modify | 0.061755 | 0.061755 | 0.061755 | 0.0 | 0.10 Other | | 0.005169 | | | 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: 214482 ave 214482 max 214482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214482 Ave neighs/atom = 107.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.724923032234, Press = 0.0802227477695361 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8448.2384 -8448.2384 -8513.0925 -8513.0925 250.99215 250.99215 23670.681 23670.681 1433.391 1433.391 157000 -8448.653 -8448.653 -8513.3899 -8513.3899 250.5383 250.5383 23709.784 23709.784 -1486.4542 -1486.4542 Loop time of 63.8422 on 1 procs for 1000 steps with 2000 atoms Performance: 1.353 ns/day, 17.734 hours/ns, 15.664 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 | 63.76 | 63.76 | 63.76 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014852 | 0.014852 | 0.014852 | 0.0 | 0.02 Output | 4.0447e-05 | 4.0447e-05 | 4.0447e-05 | 0.0 | 0.00 Modify | 0.061724 | 0.061724 | 0.061724 | 0.0 | 0.10 Other | | 0.005152 | | | 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: 215186 ave 215186 max 215186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215186 Ave neighs/atom = 107.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.708672212039, Press = -0.0859235242584015 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8448.653 -8448.653 -8513.3899 -8513.3899 250.5383 250.5383 23709.784 23709.784 -1486.4542 -1486.4542 158000 -8444.6243 -8444.6243 -8512.5775 -8512.5775 262.98624 262.98624 23676.362 23676.362 1219.4096 1219.4096 Loop time of 63.6584 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.683 hours/ns, 15.709 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 | 63.577 | 63.577 | 63.577 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014935 | 0.014935 | 0.014935 | 0.0 | 0.02 Output | 4.234e-05 | 4.234e-05 | 4.234e-05 | 0.0 | 0.00 Modify | 0.061686 | 0.061686 | 0.061686 | 0.0 | 0.10 Other | | 0.005169 | | | 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: 214608 ave 214608 max 214608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214608 Ave neighs/atom = 107.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.714398856111, Press = 0.245109544592217 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8444.6243 -8444.6243 -8512.5775 -8512.5775 262.98624 262.98624 23676.362 23676.362 1219.4096 1219.4096 159000 -8447.8563 -8447.8563 -8513.4767 -8513.4767 253.95775 253.95775 23721.236 23721.236 -2218.8124 -2218.8124 Loop time of 63.5601 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.656 hours/ns, 15.733 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 | 63.478 | 63.478 | 63.478 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014819 | 0.014819 | 0.014819 | 0.0 | 0.02 Output | 4.0566e-05 | 4.0566e-05 | 4.0566e-05 | 0.0 | 0.00 Modify | 0.061767 | 0.061767 | 0.061767 | 0.0 | 0.10 Other | | 0.005146 | | | 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: 214942 ave 214942 max 214942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214942 Ave neighs/atom = 107.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.723338555608, Press = -0.545399638812301 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8447.8563 -8447.8563 -8513.4767 -8513.4767 253.95775 253.95775 23721.236 23721.236 -2218.8124 -2218.8124 160000 -8445.9339 -8445.9339 -8511.3983 -8511.3983 253.35369 253.35369 23686.681 23686.681 584.73207 584.73207 Loop time of 63.5106 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.642 hours/ns, 15.745 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 | 63.429 | 63.429 | 63.429 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01482 | 0.01482 | 0.01482 | 0.0 | 0.02 Output | 4.1127e-05 | 4.1127e-05 | 4.1127e-05 | 0.0 | 0.00 Modify | 0.061748 | 0.061748 | 0.061748 | 0.0 | 0.10 Other | | 0.005142 | | | 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: 214446 ave 214446 max 214446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214446 Ave neighs/atom = 107.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.742899451264, Press = 0.518775749599891 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8445.9339 -8445.9339 -8511.3983 -8511.3983 253.35369 253.35369 23686.681 23686.681 584.73207 584.73207 161000 -8447.3196 -8447.3196 -8512.7374 -8512.7374 253.17361 253.17361 23682.213 23682.213 749.55242 749.55242 Loop time of 63.6329 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.676 hours/ns, 15.715 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 | 63.551 | 63.551 | 63.551 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 0.02 Output | 4.0095e-05 | 4.0095e-05 | 4.0095e-05 | 0.0 | 0.00 Modify | 0.061702 | 0.061702 | 0.061702 | 0.0 | 0.10 Other | | 0.005167 | | | 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: 214736 ave 214736 max 214736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214736 Ave neighs/atom = 107.368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.749250229211, Press = -0.224676132304439 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8447.3196 -8447.3196 -8512.7374 -8512.7374 253.17361 253.17361 23682.213 23682.213 749.55242 749.55242 162000 -8446.5804 -8446.5804 -8511.5892 -8511.5892 251.59084 251.59084 23710.053 23710.053 -1075.6051 -1075.6051 Loop time of 63.6912 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.692 hours/ns, 15.701 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 | 63.609 | 63.609 | 63.609 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014969 | 0.014969 | 0.014969 | 0.0 | 0.02 Output | 7.3569e-05 | 7.3569e-05 | 7.3569e-05 | 0.0 | 0.00 Modify | 0.061791 | 0.061791 | 0.061791 | 0.0 | 0.10 Other | | 0.005167 | | | 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: 215124 ave 215124 max 215124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215124 Ave neighs/atom = 107.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.753800775964, Press = 0.33877246704921 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8446.5804 -8446.5804 -8511.5892 -8511.5892 251.59084 251.59084 23710.053 23710.053 -1075.6051 -1075.6051 163000 -8451.5383 -8451.5383 -8514.9811 -8514.9811 245.53023 245.53023 23650.409 23650.409 2515.4348 2515.4348 Loop time of 63.7561 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.710 hours/ns, 15.685 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 | 63.674 | 63.674 | 63.674 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014922 | 0.014922 | 0.014922 | 0.0 | 0.02 Output | 4.0847e-05 | 4.0847e-05 | 4.0847e-05 | 0.0 | 0.00 Modify | 0.061741 | 0.061741 | 0.061741 | 0.0 | 0.10 Other | | 0.005165 | | | 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: 214536 ave 214536 max 214536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214536 Ave neighs/atom = 107.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.751870952007, Press = 0.00576637710255036 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8451.5383 -8451.5383 -8514.9811 -8514.9811 245.53023 245.53023 23650.409 23650.409 2515.4348 2515.4348 164000 -8446.8056 -8446.8056 -8513.0009 -8513.0009 256.18291 256.18291 23719.052 23719.052 -1976.2821 -1976.2821 Loop time of 63.8213 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.728 hours/ns, 15.669 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 | 63.74 | 63.74 | 63.74 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01492 | 0.01492 | 0.01492 | 0.0 | 0.02 Output | 4.1699e-05 | 4.1699e-05 | 4.1699e-05 | 0.0 | 0.00 Modify | 0.061709 | 0.061709 | 0.061709 | 0.0 | 0.10 Other | | 0.005145 | | | 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: 215670 ave 215670 max 215670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215670 Ave neighs/atom = 107.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.747537221938, Press = -0.0426945746146152 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8446.8056 -8446.8056 -8513.0009 -8513.0009 256.18291 256.18291 23719.052 23719.052 -1976.2821 -1976.2821 165000 -8449.7475 -8449.7475 -8513.6889 -8513.6889 247.45962 247.45962 23681.208 23681.208 445.10174 445.10174 Loop time of 63.6139 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.671 hours/ns, 15.720 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 | 63.532 | 63.532 | 63.532 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014837 | 0.014837 | 0.014837 | 0.0 | 0.02 Output | 3.9926e-05 | 3.9926e-05 | 3.9926e-05 | 0.0 | 0.00 Modify | 0.061637 | 0.061637 | 0.061637 | 0.0 | 0.10 Other | | 0.005153 | | | 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: 214164 ave 214164 max 214164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214164 Ave neighs/atom = 107.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.734519041351, Press = 0.128204553316563 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8449.7475 -8449.7475 -8513.6889 -8513.6889 247.45962 247.45962 23681.208 23681.208 445.10174 445.10174 166000 -8448.6806 -8448.6806 -8514.1572 -8514.1572 253.40132 253.40132 23701.253 23701.253 -903.93088 -903.93088 Loop time of 63.6109 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.670 hours/ns, 15.721 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 | 63.529 | 63.529 | 63.529 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01486 | 0.01486 | 0.01486 | 0.0 | 0.02 Output | 4.1989e-05 | 4.1989e-05 | 4.1989e-05 | 0.0 | 0.00 Modify | 0.061691 | 0.061691 | 0.061691 | 0.0 | 0.10 Other | | 0.005137 | | | 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: 214804 ave 214804 max 214804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214804 Ave neighs/atom = 107.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.73772111824, Press = 0.0452137332722435 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8448.6806 -8448.6806 -8514.1572 -8514.1572 253.40132 253.40132 23701.253 23701.253 -903.93088 -903.93088 167000 -8444.5195 -8444.5195 -8509.8578 -8509.8578 252.86621 252.86621 23684.85 23684.85 1031.0206 1031.0206 Loop time of 63.593 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.665 hours/ns, 15.725 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 | 63.511 | 63.511 | 63.511 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014892 | 0.014892 | 0.014892 | 0.0 | 0.02 Output | 4.0757e-05 | 4.0757e-05 | 4.0757e-05 | 0.0 | 0.00 Modify | 0.061652 | 0.061652 | 0.061652 | 0.0 | 0.10 Other | | 0.005148 | | | 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: 214586 ave 214586 max 214586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214586 Ave neighs/atom = 107.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.751376018215, Press = 0.112243344087244 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8444.5195 -8444.5195 -8509.8578 -8509.8578 252.86621 252.86621 23684.85 23684.85 1031.0206 1031.0206 168000 -8448.6777 -8448.6777 -8514.0246 -8514.0246 252.89926 252.89926 23715.726 23715.726 -1895.0713 -1895.0713 Loop time of 63.6657 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.685 hours/ns, 15.707 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 | 63.584 | 63.584 | 63.584 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014861 | 0.014861 | 0.014861 | 0.0 | 0.02 Output | 4.242e-05 | 4.242e-05 | 4.242e-05 | 0.0 | 0.00 Modify | 0.061704 | 0.061704 | 0.061704 | 0.0 | 0.10 Other | | 0.005149 | | | 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: 214374 ave 214374 max 214374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214374 Ave neighs/atom = 107.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.764690637401, Press = -0.243958480004615 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8448.6777 -8448.6777 -8514.0246 -8514.0246 252.89926 252.89926 23715.726 23715.726 -1895.0713 -1895.0713 169000 -8446.8343 -8446.8343 -8512.4683 -8512.4683 254.01006 254.01006 23681.643 23681.643 769.5821 769.5821 Loop time of 63.7108 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.697 hours/ns, 15.696 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 | 63.629 | 63.629 | 63.629 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014843 | 0.014843 | 0.014843 | 0.0 | 0.02 Output | 4.2651e-05 | 4.2651e-05 | 4.2651e-05 | 0.0 | 0.00 Modify | 0.06171 | 0.06171 | 0.06171 | 0.0 | 0.10 Other | | 0.005155 | | | 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: 214654 ave 214654 max 214654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214654 Ave neighs/atom = 107.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.776864593184, Press = 0.573975901116061 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8446.8343 -8446.8343 -8512.4683 -8512.4683 254.01006 254.01006 23681.643 23681.643 769.5821 769.5821 170000 -8449.6519 -8449.6519 -8514.7334 -8514.7334 251.87203 251.87203 23679.069 23679.069 508.18161 508.18161 Loop time of 63.6314 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.675 hours/ns, 15.716 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 | 63.55 | 63.55 | 63.55 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014914 | 0.014914 | 0.014914 | 0.0 | 0.02 Output | 4.0587e-05 | 4.0587e-05 | 4.0587e-05 | 0.0 | 0.00 Modify | 0.061718 | 0.061718 | 0.061718 | 0.0 | 0.10 Other | | 0.005154 | | | 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: 214772 ave 214772 max 214772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214772 Ave neighs/atom = 107.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.78125209477, Press = -0.303290528725231 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8449.6519 -8449.6519 -8514.7334 -8514.7334 251.87203 251.87203 23679.069 23679.069 508.18161 508.18161 171000 -8445.5453 -8445.5453 -8511.4206 -8511.4206 254.94458 254.94458 23710.931 23710.931 -1114.5257 -1114.5257 Loop time of 63.7171 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.699 hours/ns, 15.694 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 | 63.635 | 63.635 | 63.635 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014864 | 0.014864 | 0.014864 | 0.0 | 0.02 Output | 4.1127e-05 | 4.1127e-05 | 4.1127e-05 | 0.0 | 0.00 Modify | 0.061685 | 0.061685 | 0.061685 | 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: 215022 ave 215022 max 215022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215022 Ave neighs/atom = 107.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.784846832075, Press = 0.245823838494191 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8445.5453 -8445.5453 -8511.4206 -8511.4206 254.94458 254.94458 23710.931 23710.931 -1114.5257 -1114.5257 172000 -8449.1645 -8449.1645 -8513.2271 -8513.2271 247.92872 247.92872 23669.249 23669.249 1571.243 1571.243 Loop time of 63.5158 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.643 hours/ns, 15.744 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 | 63.434 | 63.434 | 63.434 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014875 | 0.014875 | 0.014875 | 0.0 | 0.02 Output | 2.665e-05 | 2.665e-05 | 2.665e-05 | 0.0 | 0.00 Modify | 0.061658 | 0.061658 | 0.061658 | 0.0 | 0.10 Other | | 0.005155 | | | 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: 214346 ave 214346 max 214346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214346 Ave neighs/atom = 107.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.782470420374, Press = -0.0141142032208124 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8449.1645 -8449.1645 -8513.2271 -8513.2271 247.92872 247.92872 23669.249 23669.249 1571.243 1571.243 173000 -8446.018 -8446.018 -8511.556 -8511.556 253.63881 253.63881 23724.553 23724.553 -1985.3938 -1985.3938 Loop time of 63.6832 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.690 hours/ns, 15.703 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 | 63.601 | 63.601 | 63.601 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014956 | 0.014956 | 0.014956 | 0.0 | 0.02 Output | 2.687e-05 | 2.687e-05 | 2.687e-05 | 0.0 | 0.00 Modify | 0.061624 | 0.061624 | 0.061624 | 0.0 | 0.10 Other | | 0.005162 | | | 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: 215224 ave 215224 max 215224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215224 Ave neighs/atom = 107.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.786572438248, Press = -0.00131792051443406 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8446.018 -8446.018 -8511.556 -8511.556 253.63881 253.63881 23724.553 23724.553 -1985.3938 -1985.3938 174000 -8444.046 -8444.046 -8513.0375 -8513.0375 267.00411 267.00411 23683.058 23683.058 885.43274 885.43274 Loop time of 63.5495 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.653 hours/ns, 15.736 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 | 63.468 | 63.468 | 63.468 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014872 | 0.014872 | 0.014872 | 0.0 | 0.02 Output | 2.628e-05 | 2.628e-05 | 2.628e-05 | 0.0 | 0.00 Modify | 0.061651 | 0.061651 | 0.061651 | 0.0 | 0.10 Other | | 0.005129 | | | 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: 214316 ave 214316 max 214316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214316 Ave neighs/atom = 107.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.788308028863, Press = 0.230445113701712 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8444.046 -8444.046 -8513.0375 -8513.0375 267.00411 267.00411 23683.058 23683.058 885.43274 885.43274 175000 -8447.7328 -8447.7328 -8513.6304 -8513.6304 255.03054 255.03054 23699.112 23699.112 -652.31763 -652.31763 Loop time of 63.7233 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.701 hours/ns, 15.693 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 | 63.641 | 63.641 | 63.641 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014985 | 0.014985 | 0.014985 | 0.0 | 0.02 Output | 2.634e-05 | 2.634e-05 | 2.634e-05 | 0.0 | 0.00 Modify | 0.061679 | 0.061679 | 0.061679 | 0.0 | 0.10 Other | | 0.005153 | | | 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: 215084 ave 215084 max 215084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215084 Ave neighs/atom = 107.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.802903537571, Press = -0.117924902359617 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8447.7328 -8447.7328 -8513.6304 -8513.6304 255.03054 255.03054 23699.112 23699.112 -652.31763 -652.31763 176000 -8444.5112 -8444.5112 -8511.2595 -8511.2595 258.323 258.323 23699.002 23699.002 -119.44208 -119.44208 Loop time of 63.7155 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.699 hours/ns, 15.695 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 | 63.634 | 63.634 | 63.634 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014874 | 0.014874 | 0.014874 | 0.0 | 0.02 Output | 2.676e-05 | 2.676e-05 | 2.676e-05 | 0.0 | 0.00 Modify | 0.061688 | 0.061688 | 0.061688 | 0.0 | 0.10 Other | | 0.005165 | | | 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: 214914 ave 214914 max 214914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214914 Ave neighs/atom = 107.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.808885185043, Press = 0.168330664813804 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8444.5112 -8444.5112 -8511.2595 -8511.2595 258.323 258.323 23699.002 23699.002 -119.44208 -119.44208 177000 -8447.2915 -8447.2915 -8512.1663 -8512.1663 251.07203 251.07203 23673.043 23673.043 1389.3004 1389.3004 Loop time of 63.6442 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.679 hours/ns, 15.712 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 | 63.563 | 63.563 | 63.563 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014834 | 0.014834 | 0.014834 | 0.0 | 0.02 Output | 2.637e-05 | 2.637e-05 | 2.637e-05 | 0.0 | 0.00 Modify | 0.061658 | 0.061658 | 0.061658 | 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: 214608 ave 214608 max 214608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214608 Ave neighs/atom = 107.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.813785548157, Press = -0.12951049654179 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8447.2915 -8447.2915 -8512.1663 -8512.1663 251.07203 251.07203 23673.043 23673.043 1389.3004 1389.3004 178000 -8445.4837 -8445.4837 -8511.1549 -8511.1549 254.15437 254.15437 23745.877 23745.877 -3597.1403 -3597.1403 Loop time of 63.7757 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.715 hours/ns, 15.680 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 | 63.694 | 63.694 | 63.694 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014814 | 0.014814 | 0.014814 | 0.0 | 0.02 Output | 2.6109e-05 | 2.6109e-05 | 2.6109e-05 | 0.0 | 0.00 Modify | 0.061634 | 0.061634 | 0.061634 | 0.0 | 0.10 Other | | 0.005134 | | | 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: 215000 ave 215000 max 215000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215000 Ave neighs/atom = 107.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.81313966037, Press = 0.192562333864142 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8445.4837 -8445.4837 -8511.1549 -8511.1549 254.15437 254.15437 23745.877 23745.877 -3597.1403 -3597.1403 179000 -8445.0938 -8445.0938 -8511.008 -8511.008 255.09456 255.09456 23645.404 23645.404 3605.9161 3605.9161 Loop time of 63.4192 on 1 procs for 1000 steps with 2000 atoms Performance: 1.362 ns/day, 17.616 hours/ns, 15.768 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 | 63.337 | 63.337 | 63.337 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01487 | 0.01487 | 0.01487 | 0.0 | 0.02 Output | 2.7422e-05 | 2.7422e-05 | 2.7422e-05 | 0.0 | 0.00 Modify | 0.061672 | 0.061672 | 0.061672 | 0.0 | 0.10 Other | | 0.005163 | | | 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: 213854 ave 213854 max 213854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213854 Ave neighs/atom = 106.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.821946192003, Press = 0.0987339611005384 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8445.0938 -8445.0938 -8511.008 -8511.008 255.09456 255.09456 23645.404 23645.404 3605.9161 3605.9161 180000 -8446.5701 -8446.5701 -8512.7487 -8512.7487 256.11811 256.11811 23719.176 23719.176 -1895.5331 -1895.5331 Loop time of 63.7686 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.714 hours/ns, 15.682 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 | 63.687 | 63.687 | 63.687 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014931 | 0.014931 | 0.014931 | 0.0 | 0.02 Output | 2.6721e-05 | 2.6721e-05 | 2.6721e-05 | 0.0 | 0.00 Modify | 0.061589 | 0.061589 | 0.061589 | 0.0 | 0.10 Other | | 0.005158 | | | 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: 215336 ave 215336 max 215336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215336 Ave neighs/atom = 107.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.830105444283, Press = -0.0981258657299022 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8446.5701 -8446.5701 -8512.7487 -8512.7487 256.11811 256.11811 23719.176 23719.176 -1895.5331 -1895.5331 181000 -8449.479 -8449.479 -8513.8062 -8513.8062 248.95319 248.95319 23671.748 23671.748 1125.8526 1125.8526 Loop time of 63.6514 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.681 hours/ns, 15.711 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 | 63.57 | 63.57 | 63.57 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014846 | 0.014846 | 0.014846 | 0.0 | 0.02 Output | 2.654e-05 | 2.654e-05 | 2.654e-05 | 0.0 | 0.00 Modify | 0.061624 | 0.061624 | 0.061624 | 0.0 | 0.10 Other | | 0.00515 | | | 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: 214260 ave 214260 max 214260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214260 Ave neighs/atom = 107.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.834645907163, Press = 0.28279144583574 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8449.479 -8449.479 -8513.8062 -8513.8062 248.95319 248.95319 23671.748 23671.748 1125.8526 1125.8526 182000 -8446.2414 -8446.2414 -8514.0244 -8514.0244 262.32727 262.32727 23699.797 23699.797 -677.04899 -677.04899 Loop time of 63.7375 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.705 hours/ns, 15.689 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 | 63.656 | 63.656 | 63.656 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014819 | 0.014819 | 0.014819 | 0.0 | 0.02 Output | 2.6581e-05 | 2.6581e-05 | 2.6581e-05 | 0.0 | 0.00 Modify | 0.061601 | 0.061601 | 0.061601 | 0.0 | 0.10 Other | | 0.005148 | | | 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: 215134 ave 215134 max 215134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215134 Ave neighs/atom = 107.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.829165651721, Press = -0.237923743779861 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8446.2414 -8446.2414 -8514.0244 -8514.0244 262.32727 262.32727 23699.797 23699.797 -677.04899 -677.04899 183000 -8451.0932 -8451.0932 -8514.6056 -8514.6056 245.79973 245.79973 23703.722 23703.722 -1223.014 -1223.014 Loop time of 63.7301 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.703 hours/ns, 15.691 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 | 63.648 | 63.648 | 63.648 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014942 | 0.014942 | 0.014942 | 0.0 | 0.02 Output | 2.664e-05 | 2.664e-05 | 2.664e-05 | 0.0 | 0.00 Modify | 0.061644 | 0.061644 | 0.061644 | 0.0 | 0.10 Other | | 0.005158 | | | 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: 214768 ave 214768 max 214768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214768 Ave neighs/atom = 107.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.8191987356, Press = 0.405025119296393 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8451.0932 -8451.0932 -8514.6056 -8514.6056 245.79973 245.79973 23703.722 23703.722 -1223.014 -1223.014 184000 -8447.2966 -8447.2966 -8513.4292 -8513.4292 255.94009 255.94009 23652.333 23652.333 2585.21 2585.21 Loop time of 63.6657 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.685 hours/ns, 15.707 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 | 63.584 | 63.584 | 63.584 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 0.02 Output | 2.658e-05 | 2.658e-05 | 2.658e-05 | 0.0 | 0.00 Modify | 0.061694 | 0.061694 | 0.061694 | 0.0 | 0.10 Other | | 0.005156 | | | 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: 215010 ave 215010 max 215010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215010 Ave neighs/atom = 107.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.814244854997, Press = -0.0942882129653799 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8447.2966 -8447.2966 -8513.4292 -8513.4292 255.94009 255.94009 23652.333 23652.333 2585.21 2585.21 185000 -8447.5627 -8447.5627 -8511.9337 -8511.9337 249.12217 249.12217 23716.278 23716.278 -1680.5147 -1680.5147 Loop time of 63.6286 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.675 hours/ns, 15.716 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 | 63.547 | 63.547 | 63.547 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014937 | 0.014937 | 0.014937 | 0.0 | 0.02 Output | 2.6981e-05 | 2.6981e-05 | 2.6981e-05 | 0.0 | 0.00 Modify | 0.061687 | 0.061687 | 0.061687 | 0.0 | 0.10 Other | | 0.005175 | | | 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: 215118 ave 215118 max 215118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215118 Ave neighs/atom = 107.559 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.820328787403, Press = 0.0229306523290163 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -8447.5627 -8447.5627 -8511.9337 -8511.9337 249.12217 249.12217 23716.278 23716.278 -1680.5147 -1680.5147 186000 -8447.0057 -8447.0057 -8512.5114 -8512.5114 253.51368 253.51368 23686.652 23686.652 412.65486 412.65486 Loop time of 63.6351 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.676 hours/ns, 15.715 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 | 63.553 | 63.553 | 63.553 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014933 | 0.014933 | 0.014933 | 0.0 | 0.02 Output | 2.7101e-05 | 2.7101e-05 | 2.7101e-05 | 0.0 | 0.00 Modify | 0.0617 | 0.0617 | 0.0617 | 0.0 | 0.10 Other | | 0.00516 | | | 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: 214312 ave 214312 max 214312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214312 Ave neighs/atom = 107.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.819758291553, Press = 0.131165175598981 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -8447.0057 -8447.0057 -8512.5114 -8512.5114 253.51368 253.51368 23686.652 23686.652 412.65486 412.65486 187000 -8447.7356 -8447.7356 -8511.6617 -8511.6617 247.40054 247.40054 23692.787 23692.787 112.50439 112.50439 Loop time of 63.6036 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.668 hours/ns, 15.722 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 | 63.522 | 63.522 | 63.522 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014869 | 0.014869 | 0.014869 | 0.0 | 0.02 Output | 2.616e-05 | 2.616e-05 | 2.616e-05 | 0.0 | 0.00 Modify | 0.061609 | 0.061609 | 0.061609 | 0.0 | 0.10 Other | | 0.005154 | | | 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: 214926 ave 214926 max 214926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214926 Ave neighs/atom = 107.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.820574198082, Press = -0.0273731760485098 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -8447.7356 -8447.7356 -8511.6617 -8511.6617 247.40054 247.40054 23692.787 23692.787 112.50439 112.50439 188000 -8449.1738 -8449.1738 -8512.0811 -8512.0811 243.45766 243.45766 23691.901 23691.901 3.6280453 3.6280453 Loop time of 63.7338 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.704 hours/ns, 15.690 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 | 63.652 | 63.652 | 63.652 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014888 | 0.014888 | 0.014888 | 0.0 | 0.02 Output | 2.626e-05 | 2.626e-05 | 2.626e-05 | 0.0 | 0.00 Modify | 0.061657 | 0.061657 | 0.061657 | 0.0 | 0.10 Other | | 0.005165 | | | 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: 214942 ave 214942 max 214942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214942 Ave neighs/atom = 107.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.808265131612, Press = 0.321653932519735 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -8449.1738 -8449.1738 -8512.0811 -8512.0811 243.45766 243.45766 23691.901 23691.901 3.6280453 3.6280453 189000 -8447.7331 -8447.7331 -8513.0618 -8513.0618 252.82878 252.82878 23663.483 23663.483 1887.5027 1887.5027 Loop time of 63.7416 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.706 hours/ns, 15.688 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 | 63.66 | 63.66 | 63.66 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014891 | 0.014891 | 0.014891 | 0.0 | 0.02 Output | 2.646e-05 | 2.646e-05 | 2.646e-05 | 0.0 | 0.00 Modify | 0.061672 | 0.061672 | 0.061672 | 0.0 | 0.10 Other | | 0.005151 | | | 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: 214710 ave 214710 max 214710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214710 Ave neighs/atom = 107.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.805572806815, Press = -0.314869177777996 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -8447.7331 -8447.7331 -8513.0618 -8513.0618 252.82878 252.82878 23663.483 23663.483 1887.5027 1887.5027 190000 -8450.8648 -8450.8648 -8515.8884 -8515.8884 251.64793 251.64793 23724.227 23724.227 -2894.6118 -2894.6118 Loop time of 63.6756 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.688 hours/ns, 15.705 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 | 63.594 | 63.594 | 63.594 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014938 | 0.014938 | 0.014938 | 0.0 | 0.02 Output | 2.678e-05 | 2.678e-05 | 2.678e-05 | 0.0 | 0.00 Modify | 0.061651 | 0.061651 | 0.061651 | 0.0 | 0.10 Other | | 0.005166 | | | 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: 214970 ave 214970 max 214970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214970 Ave neighs/atom = 107.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.789557774939, Press = 0.167775978236219 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -8450.8648 -8450.8648 -8515.8884 -8515.8884 251.64793 251.64793 23724.227 23724.227 -2894.6118 -2894.6118 191000 -8447.0787 -8447.0787 -8511.8605 -8511.8605 250.71249 250.71249 23670.665 23670.665 1592.738 1592.738 Loop time of 63.7082 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.697 hours/ns, 15.697 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 | 63.626 | 63.626 | 63.626 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014879 | 0.014879 | 0.014879 | 0.0 | 0.02 Output | 2.664e-05 | 2.664e-05 | 2.664e-05 | 0.0 | 0.00 Modify | 0.061647 | 0.061647 | 0.061647 | 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: 214836 ave 214836 max 214836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214836 Ave neighs/atom = 107.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.786562216235, Press = 0.199617389968969 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -8447.0787 -8447.0787 -8511.8605 -8511.8605 250.71249 250.71249 23670.665 23670.665 1592.738 1592.738 192000 -8445.9454 -8445.9454 -8512.6079 -8512.6079 257.99107 257.99107 23698.67 23698.67 -367.47129 -367.47129 Loop time of 63.7801 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.717 hours/ns, 15.679 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 | 63.698 | 63.698 | 63.698 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01484 | 0.01484 | 0.01484 | 0.0 | 0.02 Output | 2.638e-05 | 2.638e-05 | 2.638e-05 | 0.0 | 0.00 Modify | 0.06166 | 0.06166 | 0.06166 | 0.0 | 0.10 Other | | 0.005163 | | | 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: 215006 ave 215006 max 215006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215006 Ave neighs/atom = 107.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.781083098819, Press = -0.109931290797721 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -8445.9454 -8445.9454 -8512.6079 -8512.6079 257.99107 257.99107 23698.67 23698.67 -367.47129 -367.47129 193000 -8448.5639 -8448.5639 -8513.8295 -8513.8295 252.58486 252.58486 23701.826 23701.826 -890.34042 -890.34042 Loop time of 63.6837 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.690 hours/ns, 15.703 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 | 63.602 | 63.602 | 63.602 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014917 | 0.014917 | 0.014917 | 0.0 | 0.02 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.061674 | 0.061674 | 0.061674 | 0.0 | 0.10 Other | | 0.005165 | | | 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: 214808 ave 214808 max 214808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214808 Ave neighs/atom = 107.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.786604917109, Press = 0.134750389884938 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -8448.5639 -8448.5639 -8513.8295 -8513.8295 252.58486 252.58486 23701.826 23701.826 -890.34042 -890.34042 194000 -8446.5297 -8446.5297 -8511.5557 -8511.5557 251.6575 251.6575 23652.324 23652.324 3007.5994 3007.5994 Loop time of 63.5736 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.659 hours/ns, 15.730 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 | 63.492 | 63.492 | 63.492 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014831 | 0.014831 | 0.014831 | 0.0 | 0.02 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.061612 | 0.061612 | 0.061612 | 0.0 | 0.10 Other | | 0.005164 | | | 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: 214648 ave 214648 max 214648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214648 Ave neighs/atom = 107.324 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.800025566663, Press = -0.110732760930479 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -8446.5297 -8446.5297 -8511.5557 -8511.5557 251.6575 251.6575 23652.324 23652.324 3007.5994 3007.5994 195000 -8446.906 -8446.906 -8512.1289 -8512.1289 252.41955 252.41955 23733.514 23733.514 -2867.5954 -2867.5954 Loop time of 63.7196 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.700 hours/ns, 15.694 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 | 63.638 | 63.638 | 63.638 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014919 | 0.014919 | 0.014919 | 0.0 | 0.02 Output | 2.6791e-05 | 2.6791e-05 | 2.6791e-05 | 0.0 | 0.00 Modify | 0.0616 | 0.0616 | 0.0616 | 0.0 | 0.10 Other | | 0.005166 | | | 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: 215008 ave 215008 max 215008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215008 Ave neighs/atom = 107.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.808517900023, Press = 0.0746201237603564 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -8446.906 -8446.906 -8512.1289 -8512.1289 252.41955 252.41955 23733.514 23733.514 -2867.5954 -2867.5954 196000 -8447.2499 -8447.2499 -8512.2135 -8512.2135 251.41578 251.41578 23667.431 23667.431 1715.6665 1715.6665 Loop time of 63.6318 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.676 hours/ns, 15.715 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 | 63.55 | 63.55 | 63.55 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014835 | 0.014835 | 0.014835 | 0.0 | 0.02 Output | 2.6089e-05 | 2.6089e-05 | 2.6089e-05 | 0.0 | 0.00 Modify | 0.061735 | 0.061735 | 0.061735 | 0.0 | 0.10 Other | | 0.005148 | | | 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: 214456 ave 214456 max 214456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214456 Ave neighs/atom = 107.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.819103551932, Press = 0.163002131889675 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -8447.2499 -8447.2499 -8512.2135 -8512.2135 251.41578 251.41578 23667.431 23667.431 1715.6665 1715.6665 197000 -8443.3338 -8443.3338 -8509.6267 -8509.6267 256.56032 256.56032 23713.891 23713.891 -961.96856 -961.96856 Loop time of 63.7573 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.710 hours/ns, 15.684 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 | 63.676 | 63.676 | 63.676 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014823 | 0.014823 | 0.014823 | 0.0 | 0.02 Output | 2.6269e-05 | 2.6269e-05 | 2.6269e-05 | 0.0 | 0.00 Modify | 0.061685 | 0.061685 | 0.061685 | 0.0 | 0.10 Other | | 0.005153 | | | 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: 215266 ave 215266 max 215266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215266 Ave neighs/atom = 107.633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.826777553764, Press = -0.0536456291775104 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -8443.3338 -8443.3338 -8509.6267 -8509.6267 256.56032 256.56032 23713.891 23713.891 -961.96856 -961.96856 198000 -8448.9365 -8448.9365 -8512.8356 -8512.8356 247.29633 247.29633 23676.109 23676.109 983.02689 983.02689 Loop time of 63.5315 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.648 hours/ns, 15.740 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 | 63.45 | 63.45 | 63.45 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014829 | 0.014829 | 0.014829 | 0.0 | 0.02 Output | 2.663e-05 | 2.663e-05 | 2.663e-05 | 0.0 | 0.00 Modify | 0.061681 | 0.061681 | 0.061681 | 0.0 | 0.10 Other | | 0.005161 | | | 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: 214340 ave 214340 max 214340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214340 Ave neighs/atom = 107.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.83582022405, Press = 0.297627180055563 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -8448.9365 -8448.9365 -8512.8356 -8512.8356 247.29633 247.29633 23676.109 23676.109 983.02689 983.02689 199000 -8446.8936 -8446.8936 -8511.7071 -8511.7071 250.8349 250.8349 23683.99 23683.99 541.6156 541.6156 Loop time of 63.6164 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.671 hours/ns, 15.719 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 | 63.535 | 63.535 | 63.535 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014823 | 0.014823 | 0.014823 | 0.0 | 0.02 Output | 2.634e-05 | 2.634e-05 | 2.634e-05 | 0.0 | 0.00 Modify | 0.061678 | 0.061678 | 0.061678 | 0.0 | 0.10 Other | | 0.005161 | | | 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: 214782 ave 214782 max 214782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214782 Ave neighs/atom = 107.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.848023638246, Press = -0.126465068132609 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -8446.8936 -8446.8936 -8511.7071 -8511.7071 250.8349 250.8349 23683.99 23683.99 541.6156 541.6156 200000 -8449.448 -8449.448 -8512.7901 -8512.7901 245.14047 245.14047 23694.45 23694.45 -309.1593 -309.1593 Loop time of 63.721 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.700 hours/ns, 15.693 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 | 63.639 | 63.639 | 63.639 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014945 | 0.014945 | 0.014945 | 0.0 | 0.02 Output | 2.6951e-05 | 2.6951e-05 | 2.6951e-05 | 0.0 | 0.00 Modify | 0.061673 | 0.061673 | 0.061673 | 0.0 | 0.10 Other | | 0.00515 | | | 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: 214646 ave 214646 max 214646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214646 Ave neighs/atom = 107.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.852300760448, Press = 0.0895921484445468 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -8449.448 -8449.448 -8512.7901 -8512.7901 245.14047 245.14047 23694.45 23694.45 -309.1593 -309.1593 201000 -8446.0745 -8446.0745 -8513.0391 -8513.0391 259.15973 259.15973 23684.158 23684.158 525.47814 525.47814 Loop time of 63.812 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.726 hours/ns, 15.671 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 | 63.73 | 63.73 | 63.73 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01485 | 0.01485 | 0.01485 | 0.0 | 0.02 Output | 2.7432e-05 | 2.7432e-05 | 2.7432e-05 | 0.0 | 0.00 Modify | 0.061676 | 0.061676 | 0.061676 | 0.0 | 0.10 Other | | 0.00515 | | | 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: 215122 ave 215122 max 215122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215122 Ave neighs/atom = 107.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.850900455003, Press = -0.00567443720468993 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -8446.0745 -8446.0745 -8513.0391 -8513.0391 259.15973 259.15973 23684.158 23684.158 525.47814 525.47814 202000 -8449.3838 -8449.3838 -8513.2554 -8513.2554 247.18973 247.18973 23710.257 23710.257 -1539.8151 -1539.8151 Loop time of 63.6644 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.685 hours/ns, 15.707 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 | 63.583 | 63.583 | 63.583 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014886 | 0.014886 | 0.014886 | 0.0 | 0.02 Output | 2.672e-05 | 2.672e-05 | 2.672e-05 | 0.0 | 0.00 Modify | 0.061691 | 0.061691 | 0.061691 | 0.0 | 0.10 Other | | 0.005157 | | | 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: 215076 ave 215076 max 215076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215076 Ave neighs/atom = 107.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.849830508458, Press = 0.135539226336192 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -8449.3838 -8449.3838 -8513.2554 -8513.2554 247.18973 247.18973 23710.257 23710.257 -1539.8151 -1539.8151 203000 -8446.653 -8446.653 -8512.8329 -8512.8329 256.12329 256.12329 23643.828 23643.828 3347.5056 3347.5056 Loop time of 63.7484 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.708 hours/ns, 15.687 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 | 63.667 | 63.667 | 63.667 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014901 | 0.014901 | 0.014901 | 0.0 | 0.02 Output | 2.7202e-05 | 2.7202e-05 | 2.7202e-05 | 0.0 | 0.00 Modify | 0.061615 | 0.061615 | 0.061615 | 0.0 | 0.10 Other | | 0.005163 | | | 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: 214464 ave 214464 max 214464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214464 Ave neighs/atom = 107.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.848581092625, Press = 0.0282188060133803 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -8446.653 -8446.653 -8512.8329 -8512.8329 256.12329 256.12329 23643.828 23643.828 3347.5056 3347.5056 204000 -8447.9391 -8447.9391 -8512.5708 -8512.5708 250.13131 250.13131 23733.137 23733.137 -3029.6791 -3029.6791 Loop time of 63.8481 on 1 procs for 1000 steps with 2000 atoms Performance: 1.353 ns/day, 17.736 hours/ns, 15.662 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 | 63.766 | 63.766 | 63.766 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014918 | 0.014918 | 0.014918 | 0.0 | 0.02 Output | 2.7903e-05 | 2.7903e-05 | 2.7903e-05 | 0.0 | 0.00 Modify | 0.061665 | 0.061665 | 0.061665 | 0.0 | 0.10 Other | | 0.005167 | | | 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: 215454 ave 215454 max 215454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215454 Ave neighs/atom = 107.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.853688759606, Press = -0.0502773434006562 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -8447.9391 -8447.9391 -8512.5708 -8512.5708 250.13131 250.13131 23733.137 23733.137 -3029.6791 -3029.6791 205000 -8445.8782 -8445.8782 -8511.381 -8511.381 253.50277 253.50277 23670.511 23670.511 1775.3836 1775.3836 Loop time of 63.6014 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.667 hours/ns, 15.723 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 | 63.52 | 63.52 | 63.52 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014857 | 0.014857 | 0.014857 | 0.0 | 0.02 Output | 2.647e-05 | 2.647e-05 | 2.647e-05 | 0.0 | 0.00 Modify | 0.06166 | 0.06166 | 0.06166 | 0.0 | 0.10 Other | | 0.005162 | | | 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: 214284 ave 214284 max 214284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214284 Ave neighs/atom = 107.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.851857231799, Press = 0.185860274464182 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -8445.8782 -8445.8782 -8511.381 -8511.381 253.50277 253.50277 23670.511 23670.511 1775.3836 1775.3836 206000 -8449.4981 -8449.4981 -8513.819 -8513.819 248.92882 248.92882 23698.633 23698.633 -732.8332 -732.8332 Loop time of 63.7299 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.703 hours/ns, 15.691 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 | 63.648 | 63.648 | 63.648 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014857 | 0.014857 | 0.014857 | 0.0 | 0.02 Output | 2.648e-05 | 2.648e-05 | 2.648e-05 | 0.0 | 0.00 Modify | 0.061678 | 0.061678 | 0.061678 | 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: 214998 ave 214998 max 214998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214998 Ave neighs/atom = 107.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.842391814614, Press = -0.0959282077321159 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -8449.4981 -8449.4981 -8513.819 -8513.819 248.92882 248.92882 23698.633 23698.633 -732.8332 -732.8332 207000 -8446.3604 -8446.3604 -8512.121 -8512.121 254.50043 254.50043 23693.706 23693.706 16.133299 16.133299 Loop time of 63.6101 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.669 hours/ns, 15.721 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 | 63.528 | 63.528 | 63.528 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014902 | 0.014902 | 0.014902 | 0.0 | 0.02 Output | 2.638e-05 | 2.638e-05 | 2.638e-05 | 0.0 | 0.00 Modify | 0.06165 | 0.06165 | 0.06165 | 0.0 | 0.10 Other | | 0.005148 | | | 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: 214846 ave 214846 max 214846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214846 Ave neighs/atom = 107.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.837956716969, Press = 0.178857018113145 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -8446.3604 -8446.3604 -8512.121 -8512.121 254.50043 254.50043 23693.706 23693.706 16.133299 16.133299 208000 -8447.9152 -8447.9152 -8514.2981 -8514.2981 256.90869 256.90869 23689.119 23689.119 -68.207849 -68.207849 Loop time of 63.7188 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.700 hours/ns, 15.694 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 | 63.637 | 63.637 | 63.637 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014864 | 0.014864 | 0.014864 | 0.0 | 0.02 Output | 2.6851e-05 | 2.6851e-05 | 2.6851e-05 | 0.0 | 0.00 Modify | 0.061652 | 0.061652 | 0.061652 | 0.0 | 0.10 Other | | 0.00515 | | | 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: 214908 ave 214908 max 214908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214908 Ave neighs/atom = 107.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.831264688354, Press = -0.0768648834874515 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -8447.9152 -8447.9152 -8514.2981 -8514.2981 256.90869 256.90869 23689.119 23689.119 -68.207849 -68.207849 209000 -8446.6304 -8446.6304 -8512.4809 -8512.4809 254.84831 254.84831 23706.213 23706.213 -1109.5893 -1109.5893 Loop time of 63.6953 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.693 hours/ns, 15.700 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 | 63.614 | 63.614 | 63.614 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014832 | 0.014832 | 0.014832 | 0.0 | 0.02 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.061694 | 0.061694 | 0.061694 | 0.0 | 0.10 Other | | 0.005135 | | | 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: 215134 ave 215134 max 215134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215134 Ave neighs/atom = 107.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.831747543268, Press = 0.26609238355188 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -8446.6304 -8446.6304 -8512.4809 -8512.4809 254.84831 254.84831 23706.213 23706.213 -1109.5893 -1109.5893 210000 -8448.8576 -8448.8576 -8512.4421 -8512.4421 246.0786 246.0786 23657.884 23657.884 2385.4725 2385.4725 Loop time of 63.7732 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.715 hours/ns, 15.681 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 | 63.692 | 63.692 | 63.692 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014826 | 0.014826 | 0.014826 | 0.0 | 0.02 Output | 2.654e-05 | 2.654e-05 | 2.654e-05 | 0.0 | 0.00 Modify | 0.06169 | 0.06169 | 0.06169 | 0.0 | 0.10 Other | | 0.005155 | | | 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: 214700 ave 214700 max 214700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214700 Ave neighs/atom = 107.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.822317498938, Press = -0.129008422604112 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -8448.8576 -8448.8576 -8512.4421 -8512.4421 246.0786 246.0786 23657.884 23657.884 2385.4725 2385.4725 211000 -8445.8079 -8445.8079 -8510.92 -8510.92 251.99049 251.99049 23722.269 23722.269 -1859.8499 -1859.8499 Loop time of 63.9587 on 1 procs for 1000 steps with 2000 atoms Performance: 1.351 ns/day, 17.766 hours/ns, 15.635 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 | 63.877 | 63.877 | 63.877 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014862 | 0.014862 | 0.014862 | 0.0 | 0.02 Output | 2.7302e-05 | 2.7302e-05 | 2.7302e-05 | 0.0 | 0.00 Modify | 0.061666 | 0.061666 | 0.061666 | 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: 215380 ave 215380 max 215380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215380 Ave neighs/atom = 107.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.819550202691, Press = 0.166458619361463 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -8445.8079 -8445.8079 -8510.92 -8510.92 251.99049 251.99049 23722.269 23722.269 -1859.8499 -1859.8499 212000 -8447.9244 -8447.9244 -8513.8501 -8513.8501 255.13943 255.13943 23662.441 23662.441 1868.7072 1868.7072 Loop time of 63.6169 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.671 hours/ns, 15.719 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 | 63.535 | 63.535 | 63.535 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014951 | 0.014951 | 0.014951 | 0.0 | 0.02 Output | 2.668e-05 | 2.668e-05 | 2.668e-05 | 0.0 | 0.00 Modify | 0.061731 | 0.061731 | 0.061731 | 0.0 | 0.10 Other | | 0.005166 | | | 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: 214342 ave 214342 max 214342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214342 Ave neighs/atom = 107.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.816347506282, Press = 0.0491383411453819 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -8447.9244 -8447.9244 -8513.8501 -8513.8501 255.13943 255.13943 23662.441 23662.441 1868.7072 1868.7072 213000 -8447.7922 -8447.7922 -8512.9626 -8512.9626 252.21613 252.21613 23700.507 23700.507 -649.55189 -649.55189 Loop time of 63.7229 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.701 hours/ns, 15.693 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 | 63.641 | 63.641 | 63.641 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014867 | 0.014867 | 0.014867 | 0.0 | 0.02 Output | 2.638e-05 | 2.638e-05 | 2.638e-05 | 0.0 | 0.00 Modify | 0.061722 | 0.061722 | 0.061722 | 0.0 | 0.10 Other | | 0.005153 | | | 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: 215270 ave 215270 max 215270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215270 Ave neighs/atom = 107.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.818145300022, Press = -0.0218483120785055 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -8447.7922 -8447.7922 -8512.9626 -8512.9626 252.21613 252.21613 23700.507 23700.507 -649.55189 -649.55189 214000 -8449.1259 -8449.1259 -8514.9801 -8514.9801 254.86221 254.86221 23689.982 23689.982 -370.75316 -370.75316 Loop time of 63.7359 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.704 hours/ns, 15.690 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 | 63.654 | 63.654 | 63.654 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014884 | 0.014884 | 0.014884 | 0.0 | 0.02 Output | 2.9075e-05 | 2.9075e-05 | 2.9075e-05 | 0.0 | 0.00 Modify | 0.061691 | 0.061691 | 0.061691 | 0.0 | 0.10 Other | | 0.005164 | | | 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: 214782 ave 214782 max 214782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214782 Ave neighs/atom = 107.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.80859037493, Press = 0.0734998073977939 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -8449.1259 -8449.1259 -8514.9801 -8514.9801 254.86221 254.86221 23689.982 23689.982 -370.75316 -370.75316 215000 -8446.4724 -8446.4724 -8511.624 -8511.624 252.14331 252.14331 23688.627 23688.627 377.56362 377.56362 Loop time of 63.8237 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.729 hours/ns, 15.668 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 | 63.742 | 63.742 | 63.742 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014921 | 0.014921 | 0.014921 | 0.0 | 0.02 Output | 2.9285e-05 | 2.9285e-05 | 2.9285e-05 | 0.0 | 0.00 Modify | 0.061719 | 0.061719 | 0.061719 | 0.0 | 0.10 Other | | 0.005165 | | | 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: 215358 ave 215358 max 215358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215358 Ave neighs/atom = 107.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.806417100565, Press = 0.0269031366874103 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -8446.4724 -8446.4724 -8511.624 -8511.624 252.14331 252.14331 23688.627 23688.627 377.56362 377.56362 216000 -8447.5624 -8447.5624 -8513.6154 -8513.6154 255.63209 255.63209 23706.647 23706.647 -1266.7146 -1266.7146 Loop time of 63.6829 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.690 hours/ns, 15.703 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 | 63.601 | 63.601 | 63.601 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014857 | 0.014857 | 0.014857 | 0.0 | 0.02 Output | 2.8574e-05 | 2.8574e-05 | 2.8574e-05 | 0.0 | 0.00 Modify | 0.061768 | 0.061768 | 0.061768 | 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: 214784 ave 214784 max 214784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214784 Ave neighs/atom = 107.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.808442869307, Press = 0.0032923041551157 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -8447.5624 -8447.5624 -8513.6154 -8513.6154 255.63209 255.63209 23706.647 23706.647 -1266.7146 -1266.7146 217000 -8444.8545 -8444.8545 -8511.3657 -8511.3657 257.40495 257.40495 23677.089 23677.089 1197.1607 1197.1607 Loop time of 63.8171 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.727 hours/ns, 15.670 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 | 63.735 | 63.735 | 63.735 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014895 | 0.014895 | 0.014895 | 0.0 | 0.02 Output | 5.3832e-05 | 5.3832e-05 | 5.3832e-05 | 0.0 | 0.00 Modify | 0.061835 | 0.061835 | 0.061835 | 0.0 | 0.10 Other | | 0.005159 | | | 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: 214980 ave 214980 max 214980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214980 Ave neighs/atom = 107.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.817931463569, Press = 0.174112283109618 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -8444.8545 -8444.8545 -8511.3657 -8511.3657 257.40495 257.40495 23677.089 23677.089 1197.1607 1197.1607 218000 -8448.3095 -8448.3095 -8513.8799 -8513.8799 253.76431 253.76431 23700.347 23700.347 -908.92039 -908.92039 Loop time of 63.5406 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.650 hours/ns, 15.738 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 | 63.459 | 63.459 | 63.459 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014901 | 0.014901 | 0.014901 | 0.0 | 0.02 Output | 3.0338e-05 | 3.0338e-05 | 3.0338e-05 | 0.0 | 0.00 Modify | 0.061774 | 0.061774 | 0.061774 | 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: 214886 ave 214886 max 214886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214886 Ave neighs/atom = 107.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.826801713277, Press = -0.210285845718126 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -8448.3095 -8448.3095 -8513.8799 -8513.8799 253.76431 253.76431 23700.347 23700.347 -908.92039 -908.92039 219000 -8446.9249 -8446.9249 -8513.083 -8513.083 256.03877 256.03877 23689.845 23689.845 79.29077 79.29077 Loop time of 63.7695 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.714 hours/ns, 15.681 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 | 63.688 | 63.688 | 63.688 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014882 | 0.014882 | 0.014882 | 0.0 | 0.02 Output | 2.9826e-05 | 2.9826e-05 | 2.9826e-05 | 0.0 | 0.00 Modify | 0.061708 | 0.061708 | 0.061708 | 0.0 | 0.10 Other | | 0.00516 | | | 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: 214946 ave 214946 max 214946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214946 Ave neighs/atom = 107.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.829389524441, Press = 0.324534062268482 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -8446.9249 -8446.9249 -8513.083 -8513.083 256.03877 256.03877 23689.845 23689.845 79.29077 79.29077 220000 -8448.3238 -8448.3238 -8512.5622 -8512.5622 248.60929 248.60929 23667.608 23667.608 1723.3759 1723.3759 Loop time of 63.7526 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.709 hours/ns, 15.686 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 | 63.671 | 63.671 | 63.671 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014869 | 0.014869 | 0.014869 | 0.0 | 0.02 Output | 2.8083e-05 | 2.8083e-05 | 2.8083e-05 | 0.0 | 0.00 Modify | 0.061742 | 0.061742 | 0.061742 | 0.0 | 0.10 Other | | 0.005169 | | | 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: 215256 ave 215256 max 215256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215256 Ave neighs/atom = 107.628 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.828423649223, Press = -0.36201889649142 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -8448.3238 -8448.3238 -8512.5622 -8512.5622 248.60929 248.60929 23667.608 23667.608 1723.3759 1723.3759 221000 -8449.4753 -8449.4753 -8513.8866 -8513.8866 249.27832 249.27832 23710.987 23710.987 -1614.8499 -1614.8499 Loop time of 63.941 on 1 procs for 1000 steps with 2000 atoms Performance: 1.351 ns/day, 17.761 hours/ns, 15.639 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 | 63.859 | 63.859 | 63.859 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014897 | 0.014897 | 0.014897 | 0.0 | 0.02 Output | 2.8835e-05 | 2.8835e-05 | 2.8835e-05 | 0.0 | 0.00 Modify | 0.061782 | 0.061782 | 0.061782 | 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: 215288 ave 215288 max 215288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215288 Ave neighs/atom = 107.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.81681535968, Press = 0.216556316500321 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -8449.4753 -8449.4753 -8513.8866 -8513.8866 249.27832 249.27832 23710.987 23710.987 -1614.8499 -1614.8499 222000 -8446.6797 -8446.6797 -8513.0139 -8513.0139 256.72006 256.72006 23679.521 23679.521 850.16265 850.16265 Loop time of 63.8395 on 1 procs for 1000 steps with 2000 atoms Performance: 1.353 ns/day, 17.733 hours/ns, 15.664 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 | 63.758 | 63.758 | 63.758 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01487 | 0.01487 | 0.01487 | 0.0 | 0.02 Output | 2.9124e-05 | 2.9124e-05 | 2.9124e-05 | 0.0 | 0.00 Modify | 0.061721 | 0.061721 | 0.061721 | 0.0 | 0.10 Other | | 0.005156 | | | 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: 214904 ave 214904 max 214904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214904 Ave neighs/atom = 107.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.813840408422, Press = -0.0374809432832495 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -8446.6797 -8446.6797 -8513.0139 -8513.0139 256.72006 256.72006 23679.521 23679.521 850.16265 850.16265 223000 -8444.9263 -8444.9263 -8510.2519 -8510.2519 252.8171 252.8171 23719.433 23719.433 -1534.2084 -1534.2084 Loop time of 63.8674 on 1 procs for 1000 steps with 2000 atoms Performance: 1.353 ns/day, 17.741 hours/ns, 15.657 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 | 63.786 | 63.786 | 63.786 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 0.02 Output | 2.8725e-05 | 2.8725e-05 | 2.8725e-05 | 0.0 | 0.00 Modify | 0.061729 | 0.061729 | 0.061729 | 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: 215288 ave 215288 max 215288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215288 Ave neighs/atom = 107.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.812366777959, Press = 0.0458743788060899 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -8444.9263 -8444.9263 -8510.2519 -8510.2519 252.8171 252.8171 23719.433 23719.433 -1534.2084 -1534.2084 224000 -8447.133 -8447.133 -8511.577 -8511.577 249.40488 249.40488 23658.658 23658.658 2503.2578 2503.2578 Loop time of 63.7338 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.704 hours/ns, 15.690 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 | 63.652 | 63.652 | 63.652 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014922 | 0.014922 | 0.014922 | 0.0 | 0.02 Output | 2.9686e-05 | 2.9686e-05 | 2.9686e-05 | 0.0 | 0.00 Modify | 0.061762 | 0.061762 | 0.061762 | 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: 214194 ave 214194 max 214194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214194 Ave neighs/atom = 107.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.822813157844, Press = 0.124133432683763 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -8447.133 -8447.133 -8511.577 -8511.577 249.40488 249.40488 23658.658 23658.658 2503.2578 2503.2578 225000 -8445.3395 -8445.3395 -8511.2318 -8511.2318 255.00994 255.00994 23723.118 23723.118 -2011.6087 -2011.6087 Loop time of 63.872 on 1 procs for 1000 steps with 2000 atoms Performance: 1.353 ns/day, 17.742 hours/ns, 15.656 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 | 63.79 | 63.79 | 63.79 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014852 | 0.014852 | 0.014852 | 0.0 | 0.02 Output | 2.8734e-05 | 2.8734e-05 | 2.8734e-05 | 0.0 | 0.00 Modify | 0.061772 | 0.061772 | 0.061772 | 0.0 | 0.10 Other | | 0.005162 | | | 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: 215400 ave 215400 max 215400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215400 Ave neighs/atom = 107.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.82605345208, Press = -0.224230474925379 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -8445.3395 -8445.3395 -8511.2318 -8511.2318 255.00994 255.00994 23723.118 23723.118 -2011.6087 -2011.6087 226000 -8447.0065 -8447.0065 -8512.7438 -8512.7438 254.41008 254.41008 23677.276 23677.276 1013.8907 1013.8907 Loop time of 63.7515 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.709 hours/ns, 15.686 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 | 63.67 | 63.67 | 63.67 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014959 | 0.014959 | 0.014959 | 0.0 | 0.02 Output | 2.9736e-05 | 2.9736e-05 | 2.9736e-05 | 0.0 | 0.00 Modify | 0.061803 | 0.061803 | 0.061803 | 0.0 | 0.10 Other | | 0.005175 | | | 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: 214432 ave 214432 max 214432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214432 Ave neighs/atom = 107.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.836492269351, Press = 0.419541232379603 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -8447.0065 -8447.0065 -8512.7438 -8512.7438 254.41008 254.41008 23677.276 23677.276 1013.8907 1013.8907 227000 -8449.1133 -8449.1133 -8514.006 -8514.006 251.14142 251.14142 23678.994 23678.994 543.30897 543.30897 Loop time of 63.73 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.703 hours/ns, 15.691 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 | 63.648 | 63.648 | 63.648 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014892 | 0.014892 | 0.014892 | 0.0 | 0.02 Output | 2.9866e-05 | 2.9866e-05 | 2.9866e-05 | 0.0 | 0.00 Modify | 0.061707 | 0.061707 | 0.061707 | 0.0 | 0.10 Other | | 0.005162 | | | 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: 214964 ave 214964 max 214964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214964 Ave neighs/atom = 107.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.829975980716, Press = -0.150574123658581 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -8449.1133 -8449.1133 -8514.006 -8514.006 251.14142 251.14142 23678.994 23678.994 543.30897 543.30897 228000 -8444.6918 -8444.6918 -8511 -8511 256.61967 256.61967 23710.195 23710.195 -1020.2792 -1020.2792 Loop time of 63.7377 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.705 hours/ns, 15.689 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 | 63.656 | 63.656 | 63.656 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0149 | 0.0149 | 0.0149 | 0.0 | 0.02 Output | 2.9706e-05 | 2.9706e-05 | 2.9706e-05 | 0.0 | 0.00 Modify | 0.061705 | 0.061705 | 0.061705 | 0.0 | 0.10 Other | | 0.005178 | | | 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: 214968 ave 214968 max 214968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214968 Ave neighs/atom = 107.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.835533075077, Press = 0.0812739288986881 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -8444.6918 -8444.6918 -8511 -8511 256.61967 256.61967 23710.195 23710.195 -1020.2792 -1020.2792 229000 -8448.4702 -8448.4702 -8512.7852 -8512.7852 248.90559 248.90559 23691.083 23691.083 56.60434 56.60434 Loop time of 63.7994 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.722 hours/ns, 15.674 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 | 63.717 | 63.717 | 63.717 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014919 | 0.014919 | 0.014919 | 0.0 | 0.02 Output | 3.0036e-05 | 3.0036e-05 | 3.0036e-05 | 0.0 | 0.00 Modify | 0.061822 | 0.061822 | 0.061822 | 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: 214558 ave 214558 max 214558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214558 Ave neighs/atom = 107.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.842168696276, Press = 0.0550519549676474 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -8448.4702 -8448.4702 -8512.7852 -8512.7852 248.90559 248.90559 23691.083 23691.083 56.60434 56.60434 230000 -8445.2314 -8445.2314 -8510.8393 -8510.8393 253.90946 253.90946 23686.487 23686.487 764.45089 764.45089 Loop time of 63.5383 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.650 hours/ns, 15.739 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 | 63.456 | 63.456 | 63.456 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014955 | 0.014955 | 0.014955 | 0.0 | 0.02 Output | 2.9135e-05 | 2.9135e-05 | 2.9135e-05 | 0.0 | 0.00 Modify | 0.06176 | 0.06176 | 0.06176 | 0.0 | 0.10 Other | | 0.005166 | | | 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: 214794 ave 214794 max 214794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214794 Ave neighs/atom = 107.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.849323690027, Press = -0.000773362397082887 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -8445.2314 -8445.2314 -8510.8393 -8510.8393 253.90946 253.90946 23686.487 23686.487 764.45089 764.45089 231000 -8448.4744 -8448.4744 -8514.0937 -8514.0937 253.95345 253.95345 23697.198 23697.198 -730.70036 -730.70036 Loop time of 63.5979 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.666 hours/ns, 15.724 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 | 63.516 | 63.516 | 63.516 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014892 | 0.014892 | 0.014892 | 0.0 | 0.02 Output | 2.8474e-05 | 2.8474e-05 | 2.8474e-05 | 0.0 | 0.00 Modify | 0.061796 | 0.061796 | 0.061796 | 0.0 | 0.10 Other | | 0.005162 | | | 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: 214588 ave 214588 max 214588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214588 Ave neighs/atom = 107.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.850294354528, Press = 0.0118029531507907 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -8448.4744 -8448.4744 -8514.0937 -8514.0937 253.95345 253.95345 23697.198 23697.198 -730.70036 -730.70036 232000 -8447.5825 -8447.5825 -8512.6099 -8512.6099 251.66269 251.66269 23684.822 23684.822 480.34125 480.34125 Loop time of 63.4989 on 1 procs for 1000 steps with 2000 atoms Performance: 1.361 ns/day, 17.639 hours/ns, 15.748 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 | 63.417 | 63.417 | 63.417 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014944 | 0.014944 | 0.014944 | 0.0 | 0.02 Output | 2.9956e-05 | 2.9956e-05 | 2.9956e-05 | 0.0 | 0.00 Modify | 0.061782 | 0.061782 | 0.061782 | 0.0 | 0.10 Other | | 0.005181 | | | 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: 214712 ave 214712 max 214712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214712 Ave neighs/atom = 107.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.850369662838, Press = 0.108844768122128 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -8447.5825 -8447.5825 -8512.6099 -8512.6099 251.66269 251.66269 23684.822 23684.822 480.34125 480.34125 233000 -8447.403 -8447.403 -8513.4451 -8513.4451 255.5898 255.5898 23688.23 23688.23 133.67857 133.67857 Loop time of 63.6567 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.682 hours/ns, 15.709 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 | 63.575 | 63.575 | 63.575 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014974 | 0.014974 | 0.014974 | 0.0 | 0.02 Output | 3.196e-05 | 3.196e-05 | 3.196e-05 | 0.0 | 0.00 Modify | 0.061721 | 0.061721 | 0.061721 | 0.0 | 0.10 Other | | 0.00515 | | | 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: 214976 ave 214976 max 214976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214976 Ave neighs/atom = 107.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.840036347354, Press = -0.0904653925019383 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -8447.403 -8447.403 -8513.4451 -8513.4451 255.5898 255.5898 23688.23 23688.23 133.67857 133.67857 234000 -8445.5868 -8445.5868 -8512.0321 -8512.0321 257.14986 257.14986 23703.267 23703.267 -777.06012 -777.06012 Loop time of 63.7848 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.718 hours/ns, 15.678 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 | 63.703 | 63.703 | 63.703 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014967 | 0.014967 | 0.014967 | 0.0 | 0.02 Output | 3.0738e-05 | 3.0738e-05 | 3.0738e-05 | 0.0 | 0.00 Modify | 0.061796 | 0.061796 | 0.061796 | 0.0 | 0.10 Other | | 0.005163 | | | 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: 214898 ave 214898 max 214898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214898 Ave neighs/atom = 107.449 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.83922352123, Press = 0.150634615840808 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -8445.5868 -8445.5868 -8512.0321 -8512.0321 257.14986 257.14986 23703.267 23703.267 -777.06012 -777.06012 235000 -8447.663 -8447.663 -8512.252 -8512.252 249.96627 249.96627 23668.882 23668.882 1716.6475 1716.6475 Loop time of 63.6046 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.668 hours/ns, 15.722 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 | 63.523 | 63.523 | 63.523 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014882 | 0.014882 | 0.014882 | 0.0 | 0.02 Output | 2.7301e-05 | 2.7301e-05 | 2.7301e-05 | 0.0 | 0.00 Modify | 0.06188 | 0.06188 | 0.06188 | 0.0 | 0.10 Other | | 0.00516 | | | 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: 214364 ave 214364 max 214364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214364 Ave neighs/atom = 107.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.840234167988, Press = -0.11064135763174 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -8447.663 -8447.663 -8512.252 -8512.252 249.96627 249.96627 23668.882 23668.882 1716.6475 1716.6475 236000 -8448.1581 -8448.1581 -8513.1558 -8513.1558 251.54779 251.54779 23720.793 23720.793 -2199.7445 -2199.7445 Loop time of 63.8078 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.724 hours/ns, 15.672 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 | 63.726 | 63.726 | 63.726 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014985 | 0.014985 | 0.014985 | 0.0 | 0.02 Output | 3.2662e-05 | 3.2662e-05 | 3.2662e-05 | 0.0 | 0.00 Modify | 0.061715 | 0.061715 | 0.061715 | 0.0 | 0.10 Other | | 0.00516 | | | 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: 215072 ave 215072 max 215072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215072 Ave neighs/atom = 107.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.850159739193, Press = 0.0396283024854758 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -8448.1581 -8448.1581 -8513.1558 -8513.1558 251.54779 251.54779 23720.793 23720.793 -2199.7445 -2199.7445 237000 -8444.7737 -8444.7737 -8511.3307 -8511.3307 257.58266 257.58266 23656.638 23656.638 2804.5454 2804.5454 Loop time of 63.4602 on 1 procs for 1000 steps with 2000 atoms Performance: 1.361 ns/day, 17.628 hours/ns, 15.758 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 | 63.378 | 63.378 | 63.378 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01487 | 0.01487 | 0.01487 | 0.0 | 0.02 Output | 2.8474e-05 | 2.8474e-05 | 2.8474e-05 | 0.0 | 0.00 Modify | 0.06175 | 0.06175 | 0.06175 | 0.0 | 0.10 Other | | 0.005169 | | | 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: 214396 ave 214396 max 214396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214396 Ave neighs/atom = 107.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.856355467897, Press = 0.0990231704272807 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -8444.7737 -8444.7737 -8511.3307 -8511.3307 257.58266 257.58266 23656.638 23656.638 2804.5454 2804.5454 238000 -8448.2602 -8448.2602 -8512.8871 -8512.8871 250.11293 250.11293 23720.873 23720.873 -2224.5516 -2224.5516 Loop time of 63.8689 on 1 procs for 1000 steps with 2000 atoms Performance: 1.353 ns/day, 17.741 hours/ns, 15.657 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 | 63.787 | 63.787 | 63.787 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014866 | 0.014866 | 0.014866 | 0.0 | 0.02 Output | 2.8904e-05 | 2.8904e-05 | 2.8904e-05 | 0.0 | 0.00 Modify | 0.061776 | 0.061776 | 0.061776 | 0.0 | 0.10 Other | | 0.005154 | | | 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: 215134 ave 215134 max 215134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215134 Ave neighs/atom = 107.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.854922605471, Press = -0.214774389953905 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -8448.2602 -8448.2602 -8512.8871 -8512.8871 250.11293 250.11293 23720.873 23720.873 -2224.5516 -2224.5516 239000 -8447.2239 -8447.2239 -8512.3959 -8512.3959 252.22237 252.22237 23666.324 23666.324 1936.2326 1936.2326 Loop time of 63.6713 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.686 hours/ns, 15.706 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 | 63.59 | 63.59 | 63.59 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014854 | 0.014854 | 0.014854 | 0.0 | 0.02 Output | 2.8314e-05 | 2.8314e-05 | 2.8314e-05 | 0.0 | 0.00 Modify | 0.061748 | 0.061748 | 0.061748 | 0.0 | 0.10 Other | | 0.005151 | | | 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: 214236 ave 214236 max 214236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214236 Ave neighs/atom = 107.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.851633496568, Press = 0.419334956245699 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -8447.2239 -8447.2239 -8512.3959 -8512.3959 252.22237 252.22237 23666.324 23666.324 1936.2326 1936.2326 240000 -8447.0377 -8447.0377 -8511.3256 -8511.3256 248.80089 248.80089 23694.308 23694.308 -34.015501 -34.015501 Loop time of 63.736 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.704 hours/ns, 15.690 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 | 63.654 | 63.654 | 63.654 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01486 | 0.01486 | 0.01486 | 0.0 | 0.02 Output | 2.9215e-05 | 2.9215e-05 | 2.9215e-05 | 0.0 | 0.00 Modify | 0.061779 | 0.061779 | 0.061779 | 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: 215206 ave 215206 max 215206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215206 Ave neighs/atom = 107.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.842819664031, Press = -0.2060971385212 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -8447.0377 -8447.0377 -8511.3256 -8511.3256 248.80089 248.80089 23694.308 23694.308 -34.015501 -34.015501 241000 -8449.5522 -8449.5522 -8513.0808 -8513.0808 245.86223 245.86223 23687.567 23687.567 115.62519 115.62519 Loop time of 63.7175 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.699 hours/ns, 15.694 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 | 63.636 | 63.636 | 63.636 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014936 | 0.014936 | 0.014936 | 0.0 | 0.02 Output | 3.0557e-05 | 3.0557e-05 | 3.0557e-05 | 0.0 | 0.00 Modify | 0.061714 | 0.061714 | 0.061714 | 0.0 | 0.10 Other | | 0.005165 | | | 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: 214780 ave 214780 max 214780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214780 Ave neighs/atom = 107.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.844402903441, Press = 0.135276016973802 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -8449.5522 -8449.5522 -8513.0808 -8513.0808 245.86223 245.86223 23687.567 23687.567 115.62519 115.62519 242000 -8447.7399 -8447.7399 -8513.1732 -8513.1732 253.23382 253.23382 23676.067 23676.067 1056.6663 1056.6663 Loop time of 63.6815 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.689 hours/ns, 15.703 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 | 63.6 | 63.6 | 63.6 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01487 | 0.01487 | 0.01487 | 0.0 | 0.02 Output | 2.8554e-05 | 2.8554e-05 | 2.8554e-05 | 0.0 | 0.00 Modify | 0.061817 | 0.061817 | 0.061817 | 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: 214928 ave 214928 max 214928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214928 Ave neighs/atom = 107.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.835058359249, Press = -0.0843051093162488 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -8447.7399 -8447.7399 -8513.1732 -8513.1732 253.23382 253.23382 23676.067 23676.067 1056.6663 1056.6663 243000 -8447.6886 -8447.6886 -8512.7543 -8512.7543 251.81106 251.81106 23718.989 23718.989 -2013.4446 -2013.4446 Loop time of 63.8005 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.722 hours/ns, 15.674 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 | 63.719 | 63.719 | 63.719 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014919 | 0.014919 | 0.014919 | 0.0 | 0.02 Output | 2.8784e-05 | 2.8784e-05 | 2.8784e-05 | 0.0 | 0.00 Modify | 0.06178 | 0.06178 | 0.06178 | 0.0 | 0.10 Other | | 0.005162 | | | 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: 215182 ave 215182 max 215182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215182 Ave neighs/atom = 107.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.838279167864, Press = 0.0464862496461905 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -8447.6886 -8447.6886 -8512.7543 -8512.7543 251.81106 251.81106 23718.989 23718.989 -2013.4446 -2013.4446 244000 -8448.1801 -8448.1801 -8512.8535 -8512.8535 250.29272 250.29272 23629.689 23629.689 4430.1331 4430.1331 Loop time of 63.654 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.682 hours/ns, 15.710 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 | 63.572 | 63.572 | 63.572 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014851 | 0.014851 | 0.014851 | 0.0 | 0.02 Output | 2.9385e-05 | 2.9385e-05 | 2.9385e-05 | 0.0 | 0.00 Modify | 0.061731 | 0.061731 | 0.061731 | 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: 214576 ave 214576 max 214576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214576 Ave neighs/atom = 107.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.842441146997, Press = 0.221129647863072 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -8448.1801 -8448.1801 -8512.8535 -8512.8535 250.29272 250.29272 23629.689 23629.689 4430.1331 4430.1331 245000 -8447.3697 -8447.3697 -8513.0217 -8513.0217 254.0799 254.0799 23726.931 23726.931 -2572.2484 -2572.2484 Loop time of 63.7868 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.719 hours/ns, 15.677 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 | 63.705 | 63.705 | 63.705 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014936 | 0.014936 | 0.014936 | 0.0 | 0.02 Output | 2.8754e-05 | 2.8754e-05 | 2.8754e-05 | 0.0 | 0.00 Modify | 0.06175 | 0.06175 | 0.06175 | 0.0 | 0.10 Other | | 0.005175 | | | 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: 215954 ave 215954 max 215954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215954 Ave neighs/atom = 107.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.852083793308, Press = -0.179624392345234 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -8447.3697 -8447.3697 -8513.0217 -8513.0217 254.0799 254.0799 23726.931 23726.931 -2572.2484 -2572.2484 246000 -8444.6554 -8444.6554 -8510.4927 -8510.4927 254.79715 254.79715 23692.459 23692.459 314.42087 314.42087 Loop time of 63.7355 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.704 hours/ns, 15.690 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 | 63.654 | 63.654 | 63.654 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014834 | 0.014834 | 0.014834 | 0.0 | 0.02 Output | 2.8884e-05 | 2.8884e-05 | 2.8884e-05 | 0.0 | 0.00 Modify | 0.061742 | 0.061742 | 0.061742 | 0.0 | 0.10 Other | | 0.005163 | | | 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: 214294 ave 214294 max 214294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214294 Ave neighs/atom = 107.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.854118452039, Press = 0.168120675951944 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 246000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -8444.6554 -8444.6554 -8510.4927 -8510.4927 254.79715 254.79715 23692.459 23692.459 314.42087 314.42087 247000 -8447.115 -8447.115 -8513.7556 -8513.7556 257.90587 257.90587 23697.24 23697.24 -550.49699 -550.49699 Loop time of 63.674 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.687 hours/ns, 15.705 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 | 63.592 | 63.592 | 63.592 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01489 | 0.01489 | 0.01489 | 0.0 | 0.02 Output | 2.8453e-05 | 2.8453e-05 | 2.8453e-05 | 0.0 | 0.00 Modify | 0.061743 | 0.061743 | 0.061743 | 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: 214796 ave 214796 max 214796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214796 Ave neighs/atom = 107.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.867144191887, Press = -0.0574034562691129 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 247000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -8447.115 -8447.115 -8513.7556 -8513.7556 257.90587 257.90587 23697.24 23697.24 -550.49699 -550.49699 248000 -8446.0908 -8446.0908 -8512.8252 -8512.8252 258.26883 258.26883 23692.422 23692.422 -21.374652 -21.374652 Loop time of 63.7122 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.698 hours/ns, 15.696 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 | 63.63 | 63.63 | 63.63 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 0.02 Output | 5.3691e-05 | 5.3691e-05 | 5.3691e-05 | 0.0 | 0.00 Modify | 0.061759 | 0.061759 | 0.061759 | 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: 214752 ave 214752 max 214752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214752 Ave neighs/atom = 107.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.868375708193, Press = 0.127612472060373 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 248000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -8446.0908 -8446.0908 -8512.8252 -8512.8252 258.26883 258.26883 23692.422 23692.422 -21.374652 -21.374652 249000 -8447.7126 -8447.7126 -8511.6148 -8511.6148 247.30838 247.30838 23679.124 23679.124 1010.9327 1010.9327 Loop time of 63.6492 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.680 hours/ns, 15.711 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 | 63.567 | 63.567 | 63.567 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014874 | 0.014874 | 0.014874 | 0.0 | 0.02 Output | 3.0427e-05 | 3.0427e-05 | 3.0427e-05 | 0.0 | 0.00 Modify | 0.061779 | 0.061779 | 0.061779 | 0.0 | 0.10 Other | | 0.005163 | | | 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: 214780 ave 214780 max 214780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214780 Ave neighs/atom = 107.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.872810684751, Press = -0.11301981495986 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 249000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -8447.7126 -8447.7126 -8511.6148 -8511.6148 247.30838 247.30838 23679.124 23679.124 1010.9327 1010.9327 250000 -8443.5827 -8443.5827 -8511.4486 -8511.4486 262.64794 262.64794 23718.305 23718.305 -1543.7128 -1543.7128 Loop time of 63.6863 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.691 hours/ns, 15.702 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 | 63.604 | 63.604 | 63.604 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014951 | 0.014951 | 0.014951 | 0.0 | 0.02 Output | 3.0678e-05 | 3.0678e-05 | 3.0678e-05 | 0.0 | 0.00 Modify | 0.061835 | 0.061835 | 0.061835 | 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: 214778 ave 214778 max 214778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214778 Ave neighs/atom = 107.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.88186982113, Press = 0.197993389287429 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 250000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -8443.5827 -8443.5827 -8511.4486 -8511.4486 262.64794 262.64794 23718.305 23718.305 -1543.7128 -1543.7128 251000 -8446.928 -8446.928 -8512.4247 -8512.4247 253.47905 253.47905 23671.64 23671.64 1617.6561 1617.6561 Loop time of 63.7263 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.702 hours/ns, 15.692 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 | 63.644 | 63.644 | 63.644 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014901 | 0.014901 | 0.014901 | 0.0 | 0.02 Output | 3.2521e-05 | 3.2521e-05 | 3.2521e-05 | 0.0 | 0.00 Modify | 0.061776 | 0.061776 | 0.061776 | 0.0 | 0.10 Other | | 0.005178 | | | 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: 214356 ave 214356 max 214356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214356 Ave neighs/atom = 107.178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.885684983482, Press = -0.0298630494898143 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 251000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -8446.928 -8446.928 -8512.4247 -8512.4247 253.47905 253.47905 23671.64 23671.64 1617.6561 1617.6561 252000 -8447.5788 -8447.5788 -8511.549 -8511.549 247.57156 247.57156 23723.549 23723.549 -2028.4155 -2028.4155 Loop time of 63.7656 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.713 hours/ns, 15.682 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 | 63.684 | 63.684 | 63.684 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01489 | 0.01489 | 0.01489 | 0.0 | 0.02 Output | 2.9135e-05 | 2.9135e-05 | 2.9135e-05 | 0.0 | 0.00 Modify | 0.061788 | 0.061788 | 0.061788 | 0.0 | 0.10 Other | | 0.005171 | | | 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: 215216 ave 215216 max 215216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215216 Ave neighs/atom = 107.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.888086770281, Press = 0.0117748745617068 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 252000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -8447.5788 -8447.5788 -8511.549 -8511.549 247.57156 247.57156 23723.549 23723.549 -2028.4155 -2028.4155 253000 -8444.2069 -8444.2069 -8511.0515 -8511.0515 258.69519 258.69519 23646.712 23646.712 3589.8719 3589.8719 Loop time of 63.8435 on 1 procs for 1000 steps with 2000 atoms Performance: 1.353 ns/day, 17.734 hours/ns, 15.663 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 | 63.761 | 63.761 | 63.761 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014966 | 0.014966 | 0.014966 | 0.0 | 0.02 Output | 2.9466e-05 | 2.9466e-05 | 2.9466e-05 | 0.0 | 0.00 Modify | 0.062121 | 0.062121 | 0.062121 | 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: 214530 ave 214530 max 214530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214530 Ave neighs/atom = 107.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.893749314268, Press = 0.292851776502511 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 253000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -8444.2069 -8444.2069 -8511.0515 -8511.0515 258.69519 258.69519 23646.712 23646.712 3589.8719 3589.8719 254000 -8448.2235 -8448.2235 -8512.7592 -8512.7592 249.76019 249.76019 23709.972 23709.972 -1350.6491 -1350.6491 Loop time of 63.7874 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.719 hours/ns, 15.677 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 | 63.706 | 63.706 | 63.706 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014871 | 0.014871 | 0.014871 | 0.0 | 0.02 Output | 3.0177e-05 | 3.0177e-05 | 3.0177e-05 | 0.0 | 0.00 Modify | 0.061731 | 0.061731 | 0.061731 | 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: 215324 ave 215324 max 215324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215324 Ave neighs/atom = 107.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.903992174815, Press = -0.226720161750174 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 254000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -8448.2235 -8448.2235 -8512.7592 -8512.7592 249.76019 249.76019 23709.972 23709.972 -1350.6491 -1350.6491 255000 -8446.1888 -8446.1888 -8510.8513 -8510.8513 250.25075 250.25075 23693.893 23693.893 293.7271 293.7271 Loop time of 63.6643 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.685 hours/ns, 15.707 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 | 63.582 | 63.582 | 63.582 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015004 | 0.015004 | 0.015004 | 0.0 | 0.02 Output | 2.8544e-05 | 2.8544e-05 | 2.8544e-05 | 0.0 | 0.00 Modify | 0.061805 | 0.061805 | 0.061805 | 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: 214584 ave 214584 max 214584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214584 Ave neighs/atom = 107.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.903119014966, Press = 0.0995191107223521 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 255000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -8446.1888 -8446.1888 -8510.8513 -8510.8513 250.25075 250.25075 23693.893 23693.893 293.7271 293.7271 256000 -8445.4078 -8445.4078 -8511.9031 -8511.9031 257.34369 257.34369 23689.969 23689.969 308.89524 308.89524 Loop time of 63.7997 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.722 hours/ns, 15.674 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 | 63.718 | 63.718 | 63.718 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0149 | 0.0149 | 0.0149 | 0.0 | 0.02 Output | 2.8203e-05 | 2.8203e-05 | 2.8203e-05 | 0.0 | 0.00 Modify | 0.061711 | 0.061711 | 0.061711 | 0.0 | 0.10 Other | | 0.005163 | | | 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: 214764 ave 214764 max 214764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214764 Ave neighs/atom = 107.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.900184320747, Press = 0.0325953892949074 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 256000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -8445.4078 -8445.4078 -8511.9031 -8511.9031 257.34369 257.34369 23689.969 23689.969 308.89524 308.89524 257000 -8448.5106 -8448.5106 -8512.6693 -8512.6693 248.30089 248.30089 23690.663 23690.663 78.595995 78.595995 Loop time of 63.6413 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.678 hours/ns, 15.713 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 | 63.56 | 63.56 | 63.56 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014849 | 0.014849 | 0.014849 | 0.0 | 0.02 Output | 2.9636e-05 | 2.9636e-05 | 2.9636e-05 | 0.0 | 0.00 Modify | 0.061739 | 0.061739 | 0.061739 | 0.0 | 0.10 Other | | 0.005166 | | | 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: 214778 ave 214778 max 214778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214778 Ave neighs/atom = 107.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.908188197938, Press = 0.00116831994918678 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 257000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -8448.5106 -8448.5106 -8512.6693 -8512.6693 248.30089 248.30089 23690.663 23690.663 78.595995 78.595995 258000 -8447.7366 -8447.7366 -8513.0798 -8513.0798 252.88503 252.88503 23704.073 23704.073 -899.93233 -899.93233 Loop time of 63.6756 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.688 hours/ns, 15.705 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 | 63.594 | 63.594 | 63.594 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01485 | 0.01485 | 0.01485 | 0.0 | 0.02 Output | 2.7693e-05 | 2.7693e-05 | 2.7693e-05 | 0.0 | 0.00 Modify | 0.061669 | 0.061669 | 0.061669 | 0.0 | 0.10 Other | | 0.005163 | | | 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: 214876 ave 214876 max 214876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214876 Ave neighs/atom = 107.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.909586351444, Press = 0.0541940274847851 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 258000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -8447.7366 -8447.7366 -8513.0798 -8513.0798 252.88503 252.88503 23704.073 23704.073 -899.93233 -899.93233 259000 -8447.6526 -8447.6526 -8512.8014 -8512.8014 252.13243 252.13243 23670.854 23670.854 1418.0463 1418.0463 Loop time of 63.7023 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.695 hours/ns, 15.698 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 | 63.621 | 63.621 | 63.621 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014823 | 0.014823 | 0.014823 | 0.0 | 0.02 Output | 2.5989e-05 | 2.5989e-05 | 2.5989e-05 | 0.0 | 0.00 Modify | 0.061622 | 0.061622 | 0.061622 | 0.0 | 0.10 Other | | 0.005156 | | | 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: 214640 ave 214640 max 214640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214640 Ave neighs/atom = 107.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.910178256054, Press = 0.117840102918005 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 259000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -8447.6526 -8447.6526 -8512.8014 -8512.8014 252.13243 252.13243 23670.854 23670.854 1418.0463 1418.0463 260000 -8447.0674 -8447.0674 -8512.6361 -8512.6361 253.75742 253.75742 23707.999 23707.999 -1131.4329 -1131.4329 Loop time of 63.7898 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.719 hours/ns, 15.676 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 | 63.708 | 63.708 | 63.708 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014942 | 0.014942 | 0.014942 | 0.0 | 0.02 Output | 2.7622e-05 | 2.7622e-05 | 2.7622e-05 | 0.0 | 0.00 Modify | 0.061706 | 0.061706 | 0.061706 | 0.0 | 0.10 Other | | 0.005171 | | | 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: 215170 ave 215170 max 215170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215170 Ave neighs/atom = 107.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.900983040958, Press = -0.105736584080164 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 260000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -8447.0674 -8447.0674 -8512.6361 -8512.6361 253.75742 253.75742 23707.999 23707.999 -1131.4329 -1131.4329 261000 -8448.7904 -8448.7904 -8514.1618 -8514.1618 252.99423 252.99423 23685.12 23685.12 265.7259 265.7259 Loop time of 63.7483 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.708 hours/ns, 15.687 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 | 63.666 | 63.666 | 63.666 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014945 | 0.014945 | 0.014945 | 0.0 | 0.02 Output | 2.6821e-05 | 2.6821e-05 | 2.6821e-05 | 0.0 | 0.00 Modify | 0.061666 | 0.061666 | 0.061666 | 0.0 | 0.10 Other | | 0.005162 | | | 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: 214568 ave 214568 max 214568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214568 Ave neighs/atom = 107.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.901322805508, Press = 0.248111754067312 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 261000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -8448.7904 -8448.7904 -8514.1618 -8514.1618 252.99423 252.99423 23685.12 23685.12 265.7259 265.7259 262000 -8445.9596 -8445.9596 -8513.4543 -8513.4543 261.21146 261.21146 23685.157 23685.157 402.50538 402.50538 Loop time of 63.6661 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.685 hours/ns, 15.707 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 | 63.584 | 63.584 | 63.584 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014846 | 0.014846 | 0.014846 | 0.0 | 0.02 Output | 2.634e-05 | 2.634e-05 | 2.634e-05 | 0.0 | 0.00 Modify | 0.061652 | 0.061652 | 0.061652 | 0.0 | 0.10 Other | | 0.005175 | | | 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: 215124 ave 215124 max 215124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215124 Ave neighs/atom = 107.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.898378310677, Press = -0.27288516592209 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 262000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -8445.9596 -8445.9596 -8513.4543 -8513.4543 261.21146 261.21146 23685.157 23685.157 402.50538 402.50538 263000 -8448.3009 -8448.3009 -8513.65 -8513.65 252.90775 252.90775 23704.914 23704.914 -1070.0521 -1070.0521 Loop time of 63.7649 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.712 hours/ns, 15.683 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 | 63.683 | 63.683 | 63.683 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014882 | 0.014882 | 0.014882 | 0.0 | 0.02 Output | 2.7371e-05 | 2.7371e-05 | 2.7371e-05 | 0.0 | 0.00 Modify | 0.06163 | 0.06163 | 0.06163 | 0.0 | 0.10 Other | | 0.005164 | | | 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: 214962 ave 214962 max 214962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214962 Ave neighs/atom = 107.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.902612719712, Press = 0.15242762092325 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 263000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 263000 -8448.3009 -8448.3009 -8513.65 -8513.65 252.90775 252.90775 23704.914 23704.914 -1070.0521 -1070.0521 264000 -8445.0689 -8445.0689 -8511.9703 -8511.9703 258.91529 258.91529 23691.013 23691.013 276.49877 276.49877 Loop time of 63.6994 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.694 hours/ns, 15.699 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 | 63.618 | 63.618 | 63.618 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01492 | 0.01492 | 0.01492 | 0.0 | 0.02 Output | 2.7391e-05 | 2.7391e-05 | 2.7391e-05 | 0.0 | 0.00 Modify | 0.061675 | 0.061675 | 0.061675 | 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: 214828 ave 214828 max 214828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214828 Ave neighs/atom = 107.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.909647391005, Press = -0.0136262915817553 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 264000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 264000 -8445.0689 -8445.0689 -8511.9703 -8511.9703 258.91529 258.91529 23691.013 23691.013 276.49877 276.49877 265000 -8447.8054 -8447.8054 -8511.0048 -8511.0048 244.58819 244.58819 23698.983 23698.983 -423.59383 -423.59383 Loop time of 63.7416 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.706 hours/ns, 15.688 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 | 63.66 | 63.66 | 63.66 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014895 | 0.014895 | 0.014895 | 0.0 | 0.02 Output | 2.9465e-05 | 2.9465e-05 | 2.9465e-05 | 0.0 | 0.00 Modify | 0.061635 | 0.061635 | 0.061635 | 0.0 | 0.10 Other | | 0.005141 | | | 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: 214904 ave 214904 max 214904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214904 Ave neighs/atom = 107.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.919003855885, Press = 0.00988071697925751 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 265000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 265000 -8447.8054 -8447.8054 -8511.0048 -8511.0048 244.58819 244.58819 23698.983 23698.983 -423.59383 -423.59383 266000 -8444.3978 -8444.3978 -8510.9694 -8510.9694 257.63929 257.63929 23675.989 23675.989 1524.72 1524.72 Loop time of 63.6476 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.680 hours/ns, 15.712 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 | 63.566 | 63.566 | 63.566 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014907 | 0.014907 | 0.014907 | 0.0 | 0.02 Output | 2.7732e-05 | 2.7732e-05 | 2.7732e-05 | 0.0 | 0.00 Modify | 0.06162 | 0.06162 | 0.06162 | 0.0 | 0.10 Other | | 0.005158 | | | 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: 214488 ave 214488 max 214488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214488 Ave neighs/atom = 107.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.923346371663, Press = 0.0699007740695642 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 266000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 266000 -8444.3978 -8444.3978 -8510.9694 -8510.9694 257.63929 257.63929 23675.989 23675.989 1524.72 1524.72 267000 -8447.3242 -8447.3242 -8513.0432 -8513.0432 254.33946 254.33946 23725.204 23725.204 -2452.9722 -2452.9722 Loop time of 63.7861 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.718 hours/ns, 15.677 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 | 63.704 | 63.704 | 63.704 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014971 | 0.014971 | 0.014971 | 0.0 | 0.02 Output | 2.7642e-05 | 2.7642e-05 | 2.7642e-05 | 0.0 | 0.00 Modify | 0.061682 | 0.061682 | 0.061682 | 0.0 | 0.10 Other | | 0.005151 | | | 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: 214830 ave 214830 max 214830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214830 Ave neighs/atom = 107.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.922403148682, Press = -0.100279208821176 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 267000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 267000 -8447.3242 -8447.3242 -8513.0432 -8513.0432 254.33946 254.33946 23725.204 23725.204 -2452.9722 -2452.9722 268000 -8451.0019 -8451.0019 -8513.8099 -8513.8099 243.07316 243.07316 23655.306 23655.306 2335.796 2335.796 Loop time of 63.6985 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.694 hours/ns, 15.699 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 | 63.617 | 63.617 | 63.617 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014829 | 0.014829 | 0.014829 | 0.0 | 0.02 Output | 2.7192e-05 | 2.7192e-05 | 2.7192e-05 | 0.0 | 0.00 Modify | 0.061668 | 0.061668 | 0.061668 | 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: 214456 ave 214456 max 214456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214456 Ave neighs/atom = 107.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.920030293597, Press = 0.276710923965725 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 268000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 268000 -8451.0019 -8451.0019 -8513.8099 -8513.8099 243.07316 243.07316 23655.306 23655.306 2335.796 2335.796 269000 -8446.5145 -8446.5145 -8511.6948 -8511.6948 252.25454 252.25454 23701.544 23701.544 -524.06862 -524.06862 Loop time of 63.7404 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.706 hours/ns, 15.689 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 | 63.659 | 63.659 | 63.659 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014895 | 0.014895 | 0.014895 | 0.0 | 0.02 Output | 2.6379e-05 | 2.6379e-05 | 2.6379e-05 | 0.0 | 0.00 Modify | 0.061596 | 0.061596 | 0.061596 | 0.0 | 0.10 Other | | 0.005153 | | | 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: 215530 ave 215530 max 215530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215530 Ave neighs/atom = 107.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.91383570974, Press = -0.186849625041056 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 269000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 269000 -8446.5145 -8446.5145 -8511.6948 -8511.6948 252.25454 252.25454 23701.544 23701.544 -524.06862 -524.06862 270000 -8449.6237 -8449.6237 -8515.3004 -8515.3004 254.17562 254.17562 23700.817 23700.817 -1080.0648 -1080.0648 Loop time of 63.7276 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.702 hours/ns, 15.692 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 | 63.646 | 63.646 | 63.646 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01497 | 0.01497 | 0.01497 | 0.0 | 0.02 Output | 2.659e-05 | 2.659e-05 | 2.659e-05 | 0.0 | 0.00 Modify | 0.061649 | 0.061649 | 0.061649 | 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: 214538 ave 214538 max 214538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214538 Ave neighs/atom = 107.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.908471375574, Press = 0.179483935629494 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 270000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 270000 -8449.6237 -8449.6237 -8515.3004 -8515.3004 254.17562 254.17562 23700.817 23700.817 -1080.0648 -1080.0648 271000 -8447.5439 -8447.5439 -8513.7731 -8513.7731 256.31378 256.31378 23671.344 23671.344 1317.2509 1317.2509 Loop time of 63.7385 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.705 hours/ns, 15.689 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 | 63.657 | 63.657 | 63.657 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014941 | 0.014941 | 0.014941 | 0.0 | 0.02 Output | 2.6791e-05 | 2.6791e-05 | 2.6791e-05 | 0.0 | 0.00 Modify | 0.061613 | 0.061613 | 0.061613 | 0.0 | 0.10 Other | | 0.005153 | | | 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: 215048 ave 215048 max 215048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215048 Ave neighs/atom = 107.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.914705729394, Press = -0.0838166267786207 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 271000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 271000 -8447.5439 -8447.5439 -8513.7731 -8513.7731 256.31378 256.31378 23671.344 23671.344 1317.2509 1317.2509 272000 -8446.8431 -8446.8431 -8512.2349 -8512.2349 253.07319 253.07319 23718.772 23718.772 -1852.4564 -1852.4564 Loop time of 63.7354 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.704 hours/ns, 15.690 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 | 63.654 | 63.654 | 63.654 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014849 | 0.014849 | 0.014849 | 0.0 | 0.02 Output | 2.645e-05 | 2.645e-05 | 2.645e-05 | 0.0 | 0.00 Modify | 0.061634 | 0.061634 | 0.061634 | 0.0 | 0.10 Other | | 0.005167 | | | 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: 215200 ave 215200 max 215200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215200 Ave neighs/atom = 107.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.916329797773, Press = 0.0676395804180239 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 272000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 272000 -8446.8431 -8446.8431 -8512.2349 -8512.2349 253.07319 253.07319 23718.772 23718.772 -1852.4564 -1852.4564 273000 -8446.3954 -8446.3954 -8511.6874 -8511.6874 252.68666 252.68666 23659.142 23659.142 2631.596 2631.596 Loop time of 63.6539 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.682 hours/ns, 15.710 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 | 63.572 | 63.572 | 63.572 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014889 | 0.014889 | 0.014889 | 0.0 | 0.02 Output | 2.659e-05 | 2.659e-05 | 2.659e-05 | 0.0 | 0.00 Modify | 0.061694 | 0.061694 | 0.061694 | 0.0 | 0.10 Other | | 0.005167 | | | 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: 214598 ave 214598 max 214598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214598 Ave neighs/atom = 107.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.915318744014, Press = 0.0704155525707319 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 273000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 273000 -8446.3954 -8446.3954 -8511.6874 -8511.6874 252.68666 252.68666 23659.142 23659.142 2631.596 2631.596 274000 -8446.9239 -8446.9239 -8512.2699 -8512.2699 252.89578 252.89578 23728.596 23728.596 -2567.8443 -2567.8443 Loop time of 63.8252 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.729 hours/ns, 15.668 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 | 63.744 | 63.744 | 63.744 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014849 | 0.014849 | 0.014849 | 0.0 | 0.02 Output | 2.6009e-05 | 2.6009e-05 | 2.6009e-05 | 0.0 | 0.00 Modify | 0.061583 | 0.061583 | 0.061583 | 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: 215196 ave 215196 max 215196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215196 Ave neighs/atom = 107.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.909397462448, Press = -0.152967517576492 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 274000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 274000 -8446.9239 -8446.9239 -8512.2699 -8512.2699 252.89578 252.89578 23728.596 23728.596 -2567.8443 -2567.8443 275000 -8446.813 -8446.813 -8510.3616 -8510.3616 245.93974 245.93974 23660.504 23660.504 2554.2484 2554.2484 Loop time of 63.7321 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.703 hours/ns, 15.691 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 | 63.65 | 63.65 | 63.65 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01491 | 0.01491 | 0.01491 | 0.0 | 0.02 Output | 2.6891e-05 | 2.6891e-05 | 2.6891e-05 | 0.0 | 0.00 Modify | 0.061819 | 0.061819 | 0.061819 | 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: 214396 ave 214396 max 214396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214396 Ave neighs/atom = 107.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.911831206485, Press = 0.373444098512805 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 275000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 275000 -8446.813 -8446.813 -8510.3616 -8510.3616 245.93974 245.93974 23660.504 23660.504 2554.2484 2554.2484 276000 -8449.0244 -8449.0244 -8512.5332 -8512.5332 245.78534 245.78534 23689.456 23689.456 37.59339 37.59339 Loop time of 63.7363 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.705 hours/ns, 15.690 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 | 63.655 | 63.655 | 63.655 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014871 | 0.014871 | 0.014871 | 0.0 | 0.02 Output | 2.6721e-05 | 2.6721e-05 | 2.6721e-05 | 0.0 | 0.00 Modify | 0.06159 | 0.06159 | 0.06159 | 0.0 | 0.10 Other | | 0.005181 | | | 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: 214884 ave 214884 max 214884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214884 Ave neighs/atom = 107.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.911638150337, Press = -0.131558836693538 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 276000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 276000 -8449.0244 -8449.0244 -8512.5332 -8512.5332 245.78534 245.78534 23689.456 23689.456 37.59339 37.59339 277000 -8444.9198 -8444.9198 -8511.2872 -8511.2872 256.84875 256.84875 23710.761 23710.761 -1011.05 -1011.05 Loop time of 63.7135 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.698 hours/ns, 15.695 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 | 63.632 | 63.632 | 63.632 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014983 | 0.014983 | 0.014983 | 0.0 | 0.02 Output | 3.0758e-05 | 3.0758e-05 | 3.0758e-05 | 0.0 | 0.00 Modify | 0.061704 | 0.061704 | 0.061704 | 0.0 | 0.10 Other | | 0.005157 | | | 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: 214820 ave 214820 max 214820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214820 Ave neighs/atom = 107.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.912941696356, Press = 0.111256520690075 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 277000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 277000 -8444.9198 -8444.9198 -8511.2872 -8511.2872 256.84875 256.84875 23710.761 23710.761 -1011.05 -1011.05 278000 -8448.3983 -8448.3983 -8512.4705 -8512.4705 247.96628 247.96628 23673.587 23673.587 1309.3026 1309.3026 Loop time of 63.5952 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.665 hours/ns, 15.724 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 | 63.514 | 63.514 | 63.514 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014874 | 0.014874 | 0.014874 | 0.0 | 0.02 Output | 2.661e-05 | 2.661e-05 | 2.661e-05 | 0.0 | 0.00 Modify | 0.061584 | 0.061584 | 0.061584 | 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: 214436 ave 214436 max 214436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214436 Ave neighs/atom = 107.218 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.913780430182, Press = 0.0350236590026726 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 278000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 278000 -8448.3983 -8448.3983 -8512.4705 -8512.4705 247.96628 247.96628 23673.587 23673.587 1309.3026 1309.3026 279000 -8446.459 -8446.459 -8511.9358 -8511.9358 253.40189 253.40189 23717.468 23717.468 -1667.1405 -1667.1405 Loop time of 63.7636 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.712 hours/ns, 15.683 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 | 63.682 | 63.682 | 63.682 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014864 | 0.014864 | 0.014864 | 0.0 | 0.02 Output | 5.0846e-05 | 5.0846e-05 | 5.0846e-05 | 0.0 | 0.00 Modify | 0.061721 | 0.061721 | 0.061721 | 0.0 | 0.10 Other | | 0.005166 | | | 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: 214974 ave 214974 max 214974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214974 Ave neighs/atom = 107.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.918880874452, Press = -0.0483560660824678 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 279000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 279000 -8446.459 -8446.459 -8511.9358 -8511.9358 253.40189 253.40189 23717.468 23717.468 -1667.1405 -1667.1405 280000 -8448.3524 -8448.3524 -8514.4524 -8514.4524 255.81361 255.81361 23647.919 23647.919 2810.5128 2810.5128 Loop time of 63.6321 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.676 hours/ns, 15.715 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 | 63.55 | 63.55 | 63.55 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01491 | 0.01491 | 0.01491 | 0.0 | 0.02 Output | 2.7092e-05 | 2.7092e-05 | 2.7092e-05 | 0.0 | 0.00 Modify | 0.061632 | 0.061632 | 0.061632 | 0.0 | 0.10 Other | | 0.005158 | | | 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: 214568 ave 214568 max 214568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214568 Ave neighs/atom = 107.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.920806326985, Press = 0.316417048027216 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 280000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 280000 -8448.3524 -8448.3524 -8514.4524 -8514.4524 255.81361 255.81361 23647.919 23647.919 2810.5128 2810.5128 281000 -8446.2536 -8446.2536 -8512.316 -8512.316 255.66853 255.66853 23705.242 23705.242 -888.77712 -888.77712 Loop time of 63.7552 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.710 hours/ns, 15.685 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 | 63.673 | 63.673 | 63.673 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014891 | 0.014891 | 0.014891 | 0.0 | 0.02 Output | 2.8073e-05 | 2.8073e-05 | 2.8073e-05 | 0.0 | 0.00 Modify | 0.061673 | 0.061673 | 0.061673 | 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: 215640 ave 215640 max 215640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215640 Ave neighs/atom = 107.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.925305178361, Press = -0.222713738234297 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 281000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 281000 -8446.2536 -8446.2536 -8512.316 -8512.316 255.66853 255.66853 23705.242 23705.242 -888.77712 -888.77712 282000 -8448.7131 -8448.7131 -8512.5244 -8512.5244 246.95639 246.95639 23690.991 23690.991 -5.9448133 -5.9448133 Loop time of 63.6009 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.667 hours/ns, 15.723 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 | 63.519 | 63.519 | 63.519 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014867 | 0.014867 | 0.014867 | 0.0 | 0.02 Output | 2.6811e-05 | 2.6811e-05 | 2.6811e-05 | 0.0 | 0.00 Modify | 0.061623 | 0.061623 | 0.061623 | 0.0 | 0.10 Other | | 0.005169 | | | 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: 214660 ave 214660 max 214660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214660 Ave neighs/atom = 107.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.927865067932, Press = 0.219853701805936 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 282000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 282000 -8448.7131 -8448.7131 -8512.5244 -8512.5244 246.95639 246.95639 23690.991 23690.991 -5.9448133 -5.9448133 283000 -8445.5283 -8445.5283 -8512.8917 -8512.8917 260.70338 260.70338 23681.16 23681.16 795.49165 795.49165 Loop time of 63.6908 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.692 hours/ns, 15.701 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 | 63.609 | 63.609 | 63.609 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01489 | 0.01489 | 0.01489 | 0.0 | 0.02 Output | 2.682e-05 | 2.682e-05 | 2.682e-05 | 0.0 | 0.00 Modify | 0.06172 | 0.06172 | 0.06172 | 0.0 | 0.10 Other | | 0.005164 | | | 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: 214948 ave 214948 max 214948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214948 Ave neighs/atom = 107.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.931700691594, Press = -0.0390050801913301 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 283000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 283000 -8445.5283 -8445.5283 -8512.8917 -8512.8917 260.70338 260.70338 23681.16 23681.16 795.49165 795.49165 284000 -8447.4452 -8447.4452 -8513.0418 -8513.0418 253.86561 253.86561 23711.309 23711.309 -1504.5587 -1504.5587 Loop time of 63.6674 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.685 hours/ns, 15.707 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 | 63.586 | 63.586 | 63.586 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014848 | 0.014848 | 0.014848 | 0.0 | 0.02 Output | 2.7682e-05 | 2.7682e-05 | 2.7682e-05 | 0.0 | 0.00 Modify | 0.061689 | 0.061689 | 0.061689 | 0.0 | 0.10 Other | | 0.005169 | | | 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: 215048 ave 215048 max 215048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215048 Ave neighs/atom = 107.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932313500954, Press = 0.0417018357457885 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 284000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 284000 -8447.4452 -8447.4452 -8513.0418 -8513.0418 253.86561 253.86561 23711.309 23711.309 -1504.5587 -1504.5587 285000 -8446.3389 -8446.3389 -8512.8167 -8512.8167 257.27567 257.27567 23652.073 23652.073 2772.0498 2772.0498 Loop time of 63.6489 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.680 hours/ns, 15.711 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 | 63.567 | 63.567 | 63.567 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014852 | 0.014852 | 0.014852 | 0.0 | 0.02 Output | 2.635e-05 | 2.635e-05 | 2.635e-05 | 0.0 | 0.00 Modify | 0.061647 | 0.061647 | 0.061647 | 0.0 | 0.10 Other | | 0.005141 | | | 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: 214628 ave 214628 max 214628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214628 Ave neighs/atom = 107.314 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.93379408746, Press = 0.191571017062836 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 285000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 285000 -8446.3389 -8446.3389 -8512.8167 -8512.8167 257.27567 257.27567 23652.073 23652.073 2772.0498 2772.0498 286000 -8448.1574 -8448.1574 -8514.7642 -8514.7642 257.77529 257.77529 23721.396 23721.396 -2413.6593 -2413.6593 Loop time of 63.6273 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.674 hours/ns, 15.717 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 | 63.546 | 63.546 | 63.546 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014852 | 0.014852 | 0.014852 | 0.0 | 0.02 Output | 2.649e-05 | 2.649e-05 | 2.649e-05 | 0.0 | 0.00 Modify | 0.061644 | 0.061644 | 0.061644 | 0.0 | 0.10 Other | | 0.005149 | | | 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: 215182 ave 215182 max 215182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215182 Ave neighs/atom = 107.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.929998108959, Press = -0.234796541067606 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 286000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 286000 -8448.1574 -8448.1574 -8514.7642 -8514.7642 257.77529 257.77529 23721.396 23721.396 -2413.6593 -2413.6593 287000 -8448.3464 -8448.3464 -8511.8059 -8511.8059 245.59486 245.59486 23685.078 23685.078 527.94164 527.94164 Loop time of 63.678 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.688 hours/ns, 15.704 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 | 63.596 | 63.596 | 63.596 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014905 | 0.014905 | 0.014905 | 0.0 | 0.02 Output | 2.635e-05 | 2.635e-05 | 2.635e-05 | 0.0 | 0.00 Modify | 0.061689 | 0.061689 | 0.061689 | 0.0 | 0.10 Other | | 0.005155 | | | 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: 214646 ave 214646 max 214646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214646 Ave neighs/atom = 107.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.92972197143, Press = 0.216420071023046 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 287000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 287000 -8448.3464 -8448.3464 -8511.8059 -8511.8059 245.59486 245.59486 23685.078 23685.078 527.94164 527.94164 288000 -8449.5136 -8449.5136 -8513.6329 -8513.6329 248.14832 248.14832 23680.344 23680.344 614.65397 614.65397 Loop time of 63.7057 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.696 hours/ns, 15.697 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 | 63.624 | 63.624 | 63.624 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014834 | 0.014834 | 0.014834 | 0.0 | 0.02 Output | 2.644e-05 | 2.644e-05 | 2.644e-05 | 0.0 | 0.00 Modify | 0.061546 | 0.061546 | 0.061546 | 0.0 | 0.10 Other | | 0.005157 | | | 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: 214916 ave 214916 max 214916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214916 Ave neighs/atom = 107.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.916619645602, Press = -0.0720192618208833 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 288000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 288000 -8449.5136 -8449.5136 -8513.6329 -8513.6329 248.14832 248.14832 23680.344 23680.344 614.65397 614.65397 289000 -8446.3372 -8446.3372 -8514.7163 -8514.7163 264.63399 264.63399 23719.013 23719.013 -2180.1424 -2180.1424 Loop time of 63.8009 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.722 hours/ns, 15.674 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 | 63.719 | 63.719 | 63.719 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014962 | 0.014962 | 0.014962 | 0.0 | 0.02 Output | 2.656e-05 | 2.656e-05 | 2.656e-05 | 0.0 | 0.00 Modify | 0.061618 | 0.061618 | 0.061618 | 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: 215204 ave 215204 max 215204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215204 Ave neighs/atom = 107.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.912634024069, Press = 0.139828245975409 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 289000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 289000 -8446.3372 -8446.3372 -8514.7163 -8514.7163 264.63399 264.63399 23719.013 23719.013 -2180.1424 -2180.1424 290000 -8450.0897 -8450.0897 -8514.2068 -8514.2068 248.13996 248.13996 23660.37 23660.37 1938.2302 1938.2302 Loop time of 63.7442 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.707 hours/ns, 15.688 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 | 63.662 | 63.662 | 63.662 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014965 | 0.014965 | 0.014965 | 0.0 | 0.02 Output | 2.669e-05 | 2.669e-05 | 2.669e-05 | 0.0 | 0.00 Modify | 0.061623 | 0.061623 | 0.061623 | 0.0 | 0.10 Other | | 0.005159 | | | 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: 214816 ave 214816 max 214816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214816 Ave neighs/atom = 107.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.907205415188, Press = 0.100085544807759 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 290000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 290000 -8450.0897 -8450.0897 -8514.2068 -8514.2068 248.13996 248.13996 23660.37 23660.37 1938.2302 1938.2302 291000 -8445.3781 -8445.3781 -8511.4736 -8511.4736 255.79628 255.79628 23743.384 23743.384 -3422.8353 -3422.8353 Loop time of 63.6634 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.684 hours/ns, 15.708 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 | 63.582 | 63.582 | 63.582 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014849 | 0.014849 | 0.014849 | 0.0 | 0.02 Output | 2.668e-05 | 2.668e-05 | 2.668e-05 | 0.0 | 0.00 Modify | 0.061736 | 0.061736 | 0.061736 | 0.0 | 0.10 Other | | 0.005161 | | | 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: 215410 ave 215410 max 215410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215410 Ave neighs/atom = 107.705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.905825685819, Press = -0.213707988376013 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 291000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 291000 -8445.3781 -8445.3781 -8511.4736 -8511.4736 255.79628 255.79628 23743.384 23743.384 -3422.8353 -3422.8353 292000 -8447.1457 -8447.1457 -8512.3756 -8512.3756 252.44647 252.44647 23665.354 23665.354 1962.6116 1962.6116 Loop time of 63.5896 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.664 hours/ns, 15.726 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 | 63.508 | 63.508 | 63.508 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014862 | 0.014862 | 0.014862 | 0.0 | 0.02 Output | 2.6149e-05 | 2.6149e-05 | 2.6149e-05 | 0.0 | 0.00 Modify | 0.061624 | 0.061624 | 0.061624 | 0.0 | 0.10 Other | | 0.005151 | | | 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: 213832 ave 213832 max 213832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213832 Ave neighs/atom = 106.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.901377251723, Press = 0.430874073234896 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 292000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 292000 -8447.1457 -8447.1457 -8512.3756 -8512.3756 252.44647 252.44647 23665.354 23665.354 1962.6116 1962.6116 293000 -8449.6643 -8449.6643 -8515.6841 -8515.6841 255.50337 255.50337 23690.055 23690.055 -357.39387 -357.39387 Loop time of 63.7339 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.704 hours/ns, 15.690 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 | 63.652 | 63.652 | 63.652 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014859 | 0.014859 | 0.014859 | 0.0 | 0.02 Output | 2.642e-05 | 2.642e-05 | 2.642e-05 | 0.0 | 0.00 Modify | 0.061675 | 0.061675 | 0.061675 | 0.0 | 0.10 Other | | 0.005156 | | | 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: 215368 ave 215368 max 215368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215368 Ave neighs/atom = 107.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.899777888755, Press = -0.0910671789191837 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 293000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 293000 -8449.6643 -8449.6643 -8515.6841 -8515.6841 255.50337 255.50337 23690.055 23690.055 -357.39387 -357.39387 294000 -8446.2547 -8446.2547 -8513.8209 -8513.8209 261.48826 261.48826 23703.314 23703.314 -987.71527 -987.71527 Loop time of 63.6275 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.674 hours/ns, 15.716 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 | 63.546 | 63.546 | 63.546 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014865 | 0.014865 | 0.014865 | 0.0 | 0.02 Output | 2.652e-05 | 2.652e-05 | 2.652e-05 | 0.0 | 0.00 Modify | 0.061654 | 0.061654 | 0.061654 | 0.0 | 0.10 Other | | 0.005165 | | | 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: 215134 ave 215134 max 215134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215134 Ave neighs/atom = 107.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.89231375432, Press = 0.209689058745826 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 294000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 294000 -8446.2547 -8446.2547 -8513.8209 -8513.8209 261.48826 261.48826 23703.314 23703.314 -987.71527 -987.71527 295000 -8448.356 -8448.356 -8513.4345 -8513.4345 251.86065 251.86065 23664 23664 1748.1107 1748.1107 Loop time of 63.547 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.652 hours/ns, 15.736 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 | 63.465 | 63.465 | 63.465 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 0.02 Output | 2.6751e-05 | 2.6751e-05 | 2.6751e-05 | 0.0 | 0.00 Modify | 0.06163 | 0.06163 | 0.06163 | 0.0 | 0.10 Other | | 0.005149 | | | 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: 214604 ave 214604 max 214604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214604 Ave neighs/atom = 107.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.892851372507, Press = -0.0455611107411654 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 295000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 295000 -8448.356 -8448.356 -8513.4345 -8513.4345 251.86065 251.86065 23664 23664 1748.1107 1748.1107 296000 -8445.8277 -8445.8277 -8512.0418 -8512.0418 256.25572 256.25572 23723.108 23723.108 -2073.4999 -2073.4999 Loop time of 63.6715 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.687 hours/ns, 15.706 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 | 63.59 | 63.59 | 63.59 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014897 | 0.014897 | 0.014897 | 0.0 | 0.02 Output | 2.7542e-05 | 2.7542e-05 | 2.7542e-05 | 0.0 | 0.00 Modify | 0.061711 | 0.061711 | 0.061711 | 0.0 | 0.10 Other | | 0.005161 | | | 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: 215142 ave 215142 max 215142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215142 Ave neighs/atom = 107.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.893918259155, Press = 0.0931726586657065 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 296000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 296000 -8445.8277 -8445.8277 -8512.0418 -8512.0418 256.25572 256.25572 23723.108 23723.108 -2073.4999 -2073.4999 297000 -8446.5069 -8446.5069 -8511.4968 -8511.4968 251.51788 251.51788 23675.03 23675.03 1353.3738 1353.3738 Loop time of 63.6939 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.693 hours/ns, 15.700 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 | 63.612 | 63.612 | 63.612 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014995 | 0.014995 | 0.014995 | 0.0 | 0.02 Output | 2.7111e-05 | 2.7111e-05 | 2.7111e-05 | 0.0 | 0.00 Modify | 0.061673 | 0.061673 | 0.061673 | 0.0 | 0.10 Other | | 0.00516 | | | 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: 214494 ave 214494 max 214494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214494 Ave neighs/atom = 107.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.889733845532, Press = 0.115273035188277 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 297000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 297000 -8446.5069 -8446.5069 -8511.4968 -8511.4968 251.51788 251.51788 23675.03 23675.03 1353.3738 1353.3738 298000 -8451.137 -8451.137 -8513.8867 -8513.8867 242.84786 242.84786 23688.019 23688.019 -134.75013 -134.75013 Loop time of 63.7331 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.704 hours/ns, 15.690 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 | 63.651 | 63.651 | 63.651 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01488 | 0.01488 | 0.01488 | 0.0 | 0.02 Output | 2.7081e-05 | 2.7081e-05 | 2.7081e-05 | 0.0 | 0.00 Modify | 0.061686 | 0.061686 | 0.061686 | 0.0 | 0.10 Other | | 0.00516 | | | 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: 214812 ave 214812 max 214812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214812 Ave neighs/atom = 107.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.884287342781, Press = 0.0436645843194398 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 298000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 298000 -8451.137 -8451.137 -8513.8867 -8513.8867 242.84786 242.84786 23688.019 23688.019 -134.75013 -134.75013 299000 -8445.4642 -8445.4642 -8512.4239 -8512.4239 259.14102 259.14102 23696.062 23696.062 -308.85635 -308.85635 Loop time of 63.731 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.703 hours/ns, 15.691 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 | 63.649 | 63.649 | 63.649 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01494 | 0.01494 | 0.01494 | 0.0 | 0.02 Output | 2.7341e-05 | 2.7341e-05 | 2.7341e-05 | 0.0 | 0.00 Modify | 0.061641 | 0.061641 | 0.061641 | 0.0 | 0.10 Other | | 0.005154 | | | 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: 214824 ave 214824 max 214824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214824 Ave neighs/atom = 107.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.881785065009, Press = 0.0715288805854984 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 299000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 299000 -8445.4642 -8445.4642 -8512.4239 -8512.4239 259.14102 259.14102 23696.062 23696.062 -308.85635 -308.85635 300000 -8448.2438 -8448.2438 -8513.7645 -8513.7645 253.57198 253.57198 23695.717 23695.717 -523.82949 -523.82949 Loop time of 63.7048 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.696 hours/ns, 15.697 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 | 63.623 | 63.623 | 63.623 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01494 | 0.01494 | 0.01494 | 0.0 | 0.02 Output | 2.5929e-05 | 2.5929e-05 | 2.5929e-05 | 0.0 | 0.00 Modify | 0.061652 | 0.061652 | 0.061652 | 0.0 | 0.10 Other | | 0.005169 | | | 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: 214308 ave 214308 max 214308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214308 Ave neighs/atom = 107.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.889998655662, Press = 0.049717011902327 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 300000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 300000 -8448.2438 -8448.2438 -8513.7645 -8513.7645 253.57198 253.57198 23695.717 23695.717 -523.82949 -523.82949 301000 -8445.4217 -8445.4217 -8511.3391 -8511.3391 255.10724 255.10724 23677.751 23677.751 1289.3913 1289.3913 Loop time of 63.7155 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.699 hours/ns, 15.695 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 | 63.634 | 63.634 | 63.634 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014898 | 0.014898 | 0.014898 | 0.0 | 0.02 Output | 4.1808e-05 | 4.1808e-05 | 4.1808e-05 | 0.0 | 0.00 Modify | 0.061699 | 0.061699 | 0.061699 | 0.0 | 0.10 Other | | 0.005157 | | | 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: 214690 ave 214690 max 214690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214690 Ave neighs/atom = 107.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.892018878197, Press = 0.103177679555747 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 301000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 301000 -8445.4217 -8445.4217 -8511.3391 -8511.3391 255.10724 255.10724 23677.751 23677.751 1289.3913 1289.3913 302000 -8447.6261 -8447.6261 -8512.4756 -8512.4756 250.97438 250.97438 23706.509 23706.509 -1053.9705 -1053.9705 Loop time of 63.5702 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.658 hours/ns, 15.731 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 | 63.488 | 63.488 | 63.488 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014921 | 0.014921 | 0.014921 | 0.0 | 0.02 Output | 4.0997e-05 | 4.0997e-05 | 4.0997e-05 | 0.0 | 0.00 Modify | 0.06171 | 0.06171 | 0.06171 | 0.0 | 0.10 Other | | 0.005152 | | | 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: 214690 ave 214690 max 214690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214690 Ave neighs/atom = 107.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.901116810452, Press = -0.100961115844956 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 302000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 302000 -8447.6261 -8447.6261 -8512.4756 -8512.4756 250.97438 250.97438 23706.509 23706.509 -1053.9705 -1053.9705 303000 -8445.2528 -8445.2528 -8509.841 -8509.841 249.96326 249.96326 23693.649 23693.649 366.24713 366.24713 Loop time of 63.7119 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.698 hours/ns, 15.696 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 | 63.63 | 63.63 | 63.63 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014979 | 0.014979 | 0.014979 | 0.0 | 0.02 Output | 4.0767e-05 | 4.0767e-05 | 4.0767e-05 | 0.0 | 0.00 Modify | 0.06166 | 0.06166 | 0.06166 | 0.0 | 0.10 Other | | 0.005145 | | | 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: 214534 ave 214534 max 214534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214534 Ave neighs/atom = 107.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.903568431552, Press = 0.271309120389877 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 303000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 303000 -8445.2528 -8445.2528 -8509.841 -8509.841 249.96326 249.96326 23693.649 23693.649 366.24713 366.24713 304000 -8447.9018 -8447.9018 -8512.8728 -8512.8728 251.44462 251.44462 23676.4 23676.4 1076.7372 1076.7372 Loop time of 63.7047 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.696 hours/ns, 15.697 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 | 63.623 | 63.623 | 63.623 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014858 | 0.014858 | 0.014858 | 0.0 | 0.02 Output | 4.0817e-05 | 4.0817e-05 | 4.0817e-05 | 0.0 | 0.00 Modify | 0.06177 | 0.06177 | 0.06177 | 0.0 | 0.10 Other | | 0.005166 | | | 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: 214472 ave 214472 max 214472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214472 Ave neighs/atom = 107.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.908057967626, Press = -0.163195318264032 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 304000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 304000 -8447.9018 -8447.9018 -8512.8728 -8512.8728 251.44462 251.44462 23676.4 23676.4 1076.7372 1076.7372 305000 -8447.3009 -8447.3009 -8512.6547 -8512.6547 252.92608 252.92608 23717.777 23717.777 -1920.6216 -1920.6216 Loop time of 63.6382 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.677 hours/ns, 15.714 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 | 63.556 | 63.556 | 63.556 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014849 | 0.014849 | 0.014849 | 0.0 | 0.02 Output | 4.1017e-05 | 4.1017e-05 | 4.1017e-05 | 0.0 | 0.00 Modify | 0.061725 | 0.061725 | 0.061725 | 0.0 | 0.10 Other | | 0.00514 | | | 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: 215164 ave 215164 max 215164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215164 Ave neighs/atom = 107.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.910228348921, Press = 0.175921326308675 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 305000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 305000 -8447.3009 -8447.3009 -8512.6547 -8512.6547 252.92608 252.92608 23717.777 23717.777 -1920.6216 -1920.6216 306000 -8450.4088 -8450.4088 -8515.2284 -8515.2284 250.8582 250.8582 23667.268 23667.268 1295.2277 1295.2277 Loop time of 63.7012 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.695 hours/ns, 15.698 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 | 63.619 | 63.619 | 63.619 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014835 | 0.014835 | 0.014835 | 0.0 | 0.02 Output | 4.0356e-05 | 4.0356e-05 | 4.0356e-05 | 0.0 | 0.00 Modify | 0.061694 | 0.061694 | 0.061694 | 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: 214646 ave 214646 max 214646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214646 Ave neighs/atom = 107.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.903707886812, Press = 0.0274185424896691 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 306000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 306000 -8450.4088 -8450.4088 -8515.2284 -8515.2284 250.8582 250.8582 23667.268 23667.268 1295.2277 1295.2277 307000 -8446.4595 -8446.4595 -8513.2948 -8513.2948 258.65963 258.65963 23715.334 23715.334 -1595.4179 -1595.4179 Loop time of 63.7065 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.696 hours/ns, 15.697 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 | 63.625 | 63.625 | 63.625 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01484 | 0.01484 | 0.01484 | 0.0 | 0.02 Output | 4.3121e-05 | 4.3121e-05 | 4.3121e-05 | 0.0 | 0.00 Modify | 0.06176 | 0.06176 | 0.06176 | 0.0 | 0.10 Other | | 0.005142 | | | 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: 215762 ave 215762 max 215762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215762 Ave neighs/atom = 107.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.901451773476, Press = 0.0485598877299163 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 307000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 307000 -8446.4595 -8446.4595 -8513.2948 -8513.2948 258.65963 258.65963 23715.334 23715.334 -1595.4179 -1595.4179 308000 -8448.0993 -8448.0993 -8513.8893 -8513.8893 254.61407 254.61407 23670.03 23670.03 1410.5981 1410.5981 Loop time of 63.6438 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.679 hours/ns, 15.712 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 | 63.562 | 63.562 | 63.562 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014974 | 0.014974 | 0.014974 | 0.0 | 0.02 Output | 4.1358e-05 | 4.1358e-05 | 4.1358e-05 | 0.0 | 0.00 Modify | 0.061605 | 0.061605 | 0.061605 | 0.0 | 0.10 Other | | 0.005161 | | | 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: 214626 ave 214626 max 214626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214626 Ave neighs/atom = 107.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.898628498667, Press = 0.103094572722122 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 308000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 308000 -8448.0993 -8448.0993 -8513.8893 -8513.8893 254.61407 254.61407 23670.03 23670.03 1410.5981 1410.5981 309000 -8444.6878 -8444.6878 -8511.523 -8511.523 258.65933 258.65933 23704.505 23704.505 -554.63327 -554.63327 Loop time of 63.7286 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.702 hours/ns, 15.692 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 | 63.647 | 63.647 | 63.647 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014861 | 0.014861 | 0.014861 | 0.0 | 0.02 Output | 3.9975e-05 | 3.9975e-05 | 3.9975e-05 | 0.0 | 0.00 Modify | 0.06171 | 0.06171 | 0.06171 | 0.0 | 0.10 Other | | 0.005176 | | | 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: 215332 ave 215332 max 215332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215332 Ave neighs/atom = 107.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.899601762149, Press = -0.0506301908064842 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 309000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 309000 -8444.6878 -8444.6878 -8511.523 -8511.523 258.65933 258.65933 23704.505 23704.505 -554.63327 -554.63327 310000 -8447.7733 -8447.7733 -8512.867 -8512.867 251.91917 251.91917 23694.856 23694.856 -239.86811 -239.86811 Loop time of 63.644 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.679 hours/ns, 15.712 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 | 63.562 | 63.562 | 63.562 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014859 | 0.014859 | 0.014859 | 0.0 | 0.02 Output | 4.1088e-05 | 4.1088e-05 | 4.1088e-05 | 0.0 | 0.00 Modify | 0.061761 | 0.061761 | 0.061761 | 0.0 | 0.10 Other | | 0.005147 | | | 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: 214654 ave 214654 max 214654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214654 Ave neighs/atom = 107.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.905337183234, Press = 0.171021157587136 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 310000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 310000 -8447.7733 -8447.7733 -8512.867 -8512.867 251.91917 251.91917 23694.856 23694.856 -239.86811 -239.86811 311000 -8446.0277 -8446.0277 -8511.7645 -8511.7645 254.40809 254.40809 23665.432 23665.432 2128.7274 2128.7274 Loop time of 63.5689 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.658 hours/ns, 15.731 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 | 63.487 | 63.487 | 63.487 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014817 | 0.014817 | 0.014817 | 0.0 | 0.02 Output | 4.1158e-05 | 4.1158e-05 | 4.1158e-05 | 0.0 | 0.00 Modify | 0.061617 | 0.061617 | 0.061617 | 0.0 | 0.10 Other | | 0.005137 | | | 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: 214860 ave 214860 max 214860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214860 Ave neighs/atom = 107.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.913819566336, Press = -0.158678628270067 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 311000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 311000 -8446.0277 -8446.0277 -8511.7645 -8511.7645 254.40809 254.40809 23665.432 23665.432 2128.7274 2128.7274 312000 -8447.7455 -8447.7455 -8512.1551 -8512.1551 249.27169 249.27169 23722.319 23722.319 -2172.1588 -2172.1588 Loop time of 63.6643 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.685 hours/ns, 15.707 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 | 63.583 | 63.583 | 63.583 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014886 | 0.014886 | 0.014886 | 0.0 | 0.02 Output | 4.0376e-05 | 4.0376e-05 | 4.0376e-05 | 0.0 | 0.00 Modify | 0.061645 | 0.061645 | 0.061645 | 0.0 | 0.10 Other | | 0.005145 | | | 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: 214986 ave 214986 max 214986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214986 Ave neighs/atom = 107.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.916056888456, Press = 0.170249621771208 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 312000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 312000 -8447.7455 -8447.7455 -8512.1551 -8512.1551 249.27169 249.27169 23722.319 23722.319 -2172.1588 -2172.1588 313000 -8447.4546 -8447.4546 -8513.8912 -8513.8912 257.11659 257.11659 23670.7 23670.7 1308.4772 1308.4772 Loop time of 63.5791 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.661 hours/ns, 15.728 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 | 63.497 | 63.497 | 63.497 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014844 | 0.014844 | 0.014844 | 0.0 | 0.02 Output | 4.0807e-05 | 4.0807e-05 | 4.0807e-05 | 0.0 | 0.00 Modify | 0.061695 | 0.061695 | 0.061695 | 0.0 | 0.10 Other | | 0.005165 | | | 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: 214396 ave 214396 max 214396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214396 Ave neighs/atom = 107.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.917129688879, Press = 0.0376437227261145 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 313000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 313000 -8447.4546 -8447.4546 -8513.8912 -8513.8912 257.11659 257.11659 23670.7 23670.7 1308.4772 1308.4772 314000 -8445.1145 -8445.1145 -8512.0886 -8512.0886 259.19665 259.19665 23710.756 23710.756 -1166.6927 -1166.6927 Loop time of 63.707 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.696 hours/ns, 15.697 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 | 63.625 | 63.625 | 63.625 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014898 | 0.014898 | 0.014898 | 0.0 | 0.02 Output | 4.1177e-05 | 4.1177e-05 | 4.1177e-05 | 0.0 | 0.00 Modify | 0.061679 | 0.061679 | 0.061679 | 0.0 | 0.10 Other | | 0.005164 | | | 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: 215094 ave 215094 max 215094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215094 Ave neighs/atom = 107.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.912862946033, Press = 0.0325023828814959 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 314000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 314000 -8445.1145 -8445.1145 -8512.0886 -8512.0886 259.19665 259.19665 23710.756 23710.756 -1166.6927 -1166.6927 315000 -8447.9695 -8447.9695 -8513.821 -8513.821 254.85228 254.85228 23684.765 23684.765 316.60571 316.60571 Loop time of 63.7339 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.704 hours/ns, 15.690 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 | 63.652 | 63.652 | 63.652 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 0.02 Output | 4.1378e-05 | 4.1378e-05 | 4.1378e-05 | 0.0 | 0.00 Modify | 0.061705 | 0.061705 | 0.061705 | 0.0 | 0.10 Other | | 0.005149 | | | 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: 214390 ave 214390 max 214390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214390 Ave neighs/atom = 107.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.914566138506, Press = 0.108234862519378 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 315000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 315000 -8447.9695 -8447.9695 -8513.821 -8513.821 254.85228 254.85228 23684.765 23684.765 316.60571 316.60571 316000 -8444.5326 -8444.5326 -8510.7783 -8510.7783 256.37776 256.37776 23692.503 23692.503 366.88663 366.88663 Loop time of 63.6288 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.675 hours/ns, 15.716 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 | 63.547 | 63.547 | 63.547 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014888 | 0.014888 | 0.014888 | 0.0 | 0.02 Output | 4.0787e-05 | 4.0787e-05 | 4.0787e-05 | 0.0 | 0.00 Modify | 0.06166 | 0.06166 | 0.06166 | 0.0 | 0.10 Other | | 0.005162 | | | 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: 214760 ave 214760 max 214760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214760 Ave neighs/atom = 107.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.922540106302, Press = -0.0312760638953832 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 316000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 316000 -8444.5326 -8444.5326 -8510.7783 -8510.7783 256.37776 256.37776 23692.503 23692.503 366.88663 366.88663 317000 -8448.2444 -8448.2444 -8514.5196 -8514.5196 256.49171 256.49171 23711.755 23711.755 -1607.9065 -1607.9065 Loop time of 63.5755 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.660 hours/ns, 15.729 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 | 63.494 | 63.494 | 63.494 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014915 | 0.014915 | 0.014915 | 0.0 | 0.02 Output | 3.9554e-05 | 3.9554e-05 | 3.9554e-05 | 0.0 | 0.00 Modify | 0.0617 | 0.0617 | 0.0617 | 0.0 | 0.10 Other | | 0.005151 | | | 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: 214440 ave 214440 max 214440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214440 Ave neighs/atom = 107.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.928460777847, Press = 0.112376024406182 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 317000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 317000 -8448.2444 -8448.2444 -8514.5196 -8514.5196 256.49171 256.49171 23711.755 23711.755 -1607.9065 -1607.9065 318000 -8444.0504 -8444.0504 -8510.9903 -8510.9903 259.06454 259.06454 23664.148 23664.148 2382.4477 2382.4477 Loop time of 63.6913 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.692 hours/ns, 15.701 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 | 63.609 | 63.609 | 63.609 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014906 | 0.014906 | 0.014906 | 0.0 | 0.02 Output | 3.9755e-05 | 3.9755e-05 | 3.9755e-05 | 0.0 | 0.00 Modify | 0.061717 | 0.061717 | 0.061717 | 0.0 | 0.10 Other | | 0.005159 | | | 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: 214640 ave 214640 max 214640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214640 Ave neighs/atom = 107.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.934804929371, Press = 0.00123480986371197 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 318000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 318000 -8444.0504 -8444.0504 -8510.9903 -8510.9903 259.06454 259.06454 23664.148 23664.148 2382.4477 2382.4477 319000 -8447.0019 -8447.0019 -8511.9203 -8511.9203 251.24117 251.24117 23733.736 23733.736 -2875.283 -2875.283 Loop time of 63.7996 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.722 hours/ns, 15.674 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 | 63.718 | 63.718 | 63.718 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014842 | 0.014842 | 0.014842 | 0.0 | 0.02 Output | 4.4654e-05 | 4.4654e-05 | 4.4654e-05 | 0.0 | 0.00 Modify | 0.061684 | 0.061684 | 0.061684 | 0.0 | 0.10 Other | | 0.005152 | | | 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: 215052 ave 215052 max 215052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215052 Ave neighs/atom = 107.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.935290199935, Press = -0.0357953263613054 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 319000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 319000 -8447.0019 -8447.0019 -8511.9203 -8511.9203 251.24117 251.24117 23733.736 23733.736 -2875.283 -2875.283 320000 -8447.8625 -8447.8625 -8513.135 -8513.135 252.61119 252.61119 23671.56 23671.56 1503.5974 1503.5974 Loop time of 63.6061 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.668 hours/ns, 15.722 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 | 63.524 | 63.524 | 63.524 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01486 | 0.01486 | 0.01486 | 0.0 | 0.02 Output | 4.0807e-05 | 4.0807e-05 | 4.0807e-05 | 0.0 | 0.00 Modify | 0.061784 | 0.061784 | 0.061784 | 0.0 | 0.10 Other | | 0.005146 | | | 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: 214156 ave 214156 max 214156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214156 Ave neighs/atom = 107.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932843220401, Press = 0.160634201136747 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 320000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 320000 -8447.8625 -8447.8625 -8513.135 -8513.135 252.61119 252.61119 23671.56 23671.56 1503.5974 1503.5974 321000 -8444.1624 -8444.1624 -8511.3716 -8511.3716 260.10636 260.10636 23699.469 23699.469 -209.07374 -209.07374 Loop time of 63.7507 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.709 hours/ns, 15.686 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 | 63.669 | 63.669 | 63.669 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014854 | 0.014854 | 0.014854 | 0.0 | 0.02 Output | 4.0526e-05 | 4.0526e-05 | 4.0526e-05 | 0.0 | 0.00 Modify | 0.06166 | 0.06166 | 0.06166 | 0.0 | 0.10 Other | | 0.005154 | | | 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: 215372 ave 215372 max 215372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215372 Ave neighs/atom = 107.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.933022425267, Press = -0.0700248732907644 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 321000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 321000 -8444.1624 -8444.1624 -8511.3716 -8511.3716 260.10636 260.10636 23699.469 23699.469 -209.07374 -209.07374 322000 -8448.9941 -8448.9941 -8513.5048 -8513.5048 249.6633 249.6633 23695.156 23695.156 -383.83582 -383.83582 Loop time of 63.6088 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.669 hours/ns, 15.721 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 | 63.527 | 63.527 | 63.527 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014838 | 0.014838 | 0.014838 | 0.0 | 0.02 Output | 4.1839e-05 | 4.1839e-05 | 4.1839e-05 | 0.0 | 0.00 Modify | 0.06173 | 0.06173 | 0.06173 | 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: 214574 ave 214574 max 214574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214574 Ave neighs/atom = 107.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.937999783427, Press = 0.0926349196790203 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 322000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 322000 -8448.9941 -8448.9941 -8513.5048 -8513.5048 249.6633 249.6633 23695.156 23695.156 -383.83582 -383.83582 323000 -8446.6615 -8446.6615 -8512.9109 -8512.9109 256.39214 256.39214 23683.857 23683.857 604.36424 604.36424 Loop time of 63.7601 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.711 hours/ns, 15.684 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 | 63.678 | 63.678 | 63.678 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014854 | 0.014854 | 0.014854 | 0.0 | 0.02 Output | 4.1138e-05 | 4.1138e-05 | 4.1138e-05 | 0.0 | 0.00 Modify | 0.061764 | 0.061764 | 0.061764 | 0.0 | 0.10 Other | | 0.005162 | | | 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: 214992 ave 214992 max 214992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214992 Ave neighs/atom = 107.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.937367890024, Press = 0.00849198339014632 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 323000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 323000 -8446.6615 -8446.6615 -8512.9109 -8512.9109 256.39214 256.39214 23683.857 23683.857 604.36424 604.36424 324000 -8444.5332 -8444.5332 -8512.0116 -8512.0116 261.14833 261.14833 23703.682 23703.682 -632.82578 -632.82578 Loop time of 63.625 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.674 hours/ns, 15.717 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 | 63.543 | 63.543 | 63.543 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015028 | 0.015028 | 0.015028 | 0.0 | 0.02 Output | 4.1157e-05 | 4.1157e-05 | 4.1157e-05 | 0.0 | 0.00 Modify | 0.061724 | 0.061724 | 0.061724 | 0.0 | 0.10 Other | | 0.005149 | | | 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: 214778 ave 214778 max 214778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214778 Ave neighs/atom = 107.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.939044290465, Press = 0.0599759135894189 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 324000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 324000 -8444.5332 -8444.5332 -8512.0116 -8512.0116 261.14833 261.14833 23703.682 23703.682 -632.82578 -632.82578 325000 -8446.6274 -8446.6274 -8512.0218 -8512.0218 253.08311 253.08311 23686.963 23686.963 454.85271 454.85271 Loop time of 63.7129 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.698 hours/ns, 15.695 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 | 63.631 | 63.631 | 63.631 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014832 | 0.014832 | 0.014832 | 0.0 | 0.02 Output | 4.1989e-05 | 4.1989e-05 | 4.1989e-05 | 0.0 | 0.00 Modify | 0.061668 | 0.061668 | 0.061668 | 0.0 | 0.10 Other | | 0.00516 | | | 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: 214560 ave 214560 max 214560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214560 Ave neighs/atom = 107.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.939888737297, Press = 0.0508318247462292 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 325000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 325000 -8446.6274 -8446.6274 -8512.0218 -8512.0218 253.08311 253.08311 23686.963 23686.963 454.85271 454.85271 326000 -8450.5129 -8450.5129 -8514.2831 -8514.2831 246.79739 246.79739 23693.166 23693.166 -376.92707 -376.92707 Loop time of 63.7245 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.701 hours/ns, 15.693 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 | 63.643 | 63.643 | 63.643 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014828 | 0.014828 | 0.014828 | 0.0 | 0.02 Output | 4.1338e-05 | 4.1338e-05 | 4.1338e-05 | 0.0 | 0.00 Modify | 0.061722 | 0.061722 | 0.061722 | 0.0 | 0.10 Other | | 0.005181 | | | 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: 214760 ave 214760 max 214760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214760 Ave neighs/atom = 107.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.938969484732, Press = -0.00351099951874956 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 326000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 326000 -8450.5129 -8450.5129 -8514.2831 -8514.2831 246.79739 246.79739 23693.166 23693.166 -376.92707 -376.92707 327000 -8447.5258 -8447.5258 -8513.0815 -8513.0815 253.70703 253.70703 23693.52 23693.52 -242.1188 -242.1188 Loop time of 63.7477 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.708 hours/ns, 15.687 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 | 63.666 | 63.666 | 63.666 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014896 | 0.014896 | 0.014896 | 0.0 | 0.02 Output | 4.0547e-05 | 4.0547e-05 | 4.0547e-05 | 0.0 | 0.00 Modify | 0.061767 | 0.061767 | 0.061767 | 0.0 | 0.10 Other | | 0.005151 | | | 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: 215048 ave 215048 max 215048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215048 Ave neighs/atom = 107.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.931807491928, Press = 0.191517274712714 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 327000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 327000 -8447.5258 -8447.5258 -8513.0815 -8513.0815 253.70703 253.70703 23693.52 23693.52 -242.1188 -242.1188 328000 -8446.9457 -8446.9457 -8512.6299 -8512.6299 254.20483 254.20483 23664.552 23664.552 1956.207 1956.207 Loop time of 63.7305 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.703 hours/ns, 15.691 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 | 63.649 | 63.649 | 63.649 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014862 | 0.014862 | 0.014862 | 0.0 | 0.02 Output | 4.0687e-05 | 4.0687e-05 | 4.0687e-05 | 0.0 | 0.00 Modify | 0.0617 | 0.0617 | 0.0617 | 0.0 | 0.10 Other | | 0.00516 | | | 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: 214674 ave 214674 max 214674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214674 Ave neighs/atom = 107.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.934887756099, Press = -0.181384384569332 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 328000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 328000 -8446.9457 -8446.9457 -8512.6299 -8512.6299 254.20483 254.20483 23664.552 23664.552 1956.207 1956.207 329000 -8450.4889 -8450.4889 -8514.997 -8514.997 249.65326 249.65326 23717.771 23717.771 -2348.4003 -2348.4003 Loop time of 63.7879 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.719 hours/ns, 15.677 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 | 63.706 | 63.706 | 63.706 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014846 | 0.014846 | 0.014846 | 0.0 | 0.02 Output | 4.1208e-05 | 4.1208e-05 | 4.1208e-05 | 0.0 | 0.00 Modify | 0.06168 | 0.06168 | 0.06168 | 0.0 | 0.10 Other | | 0.005157 | | | 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: 215194 ave 215194 max 215194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215194 Ave neighs/atom = 107.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.928144514108, Press = 0.0695054282418823 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 329000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 329000 -8450.4889 -8450.4889 -8514.997 -8514.997 249.65326 249.65326 23717.771 23717.771 -2348.4003 -2348.4003 330000 -8447.8539 -8447.8539 -8513.7048 -8513.7048 254.84968 254.84968 23672.782 23672.782 1259.9018 1259.9018 Loop time of 63.6925 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.692 hours/ns, 15.700 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 | 63.611 | 63.611 | 63.611 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014922 | 0.014922 | 0.014922 | 0.0 | 0.02 Output | 4.1499e-05 | 4.1499e-05 | 4.1499e-05 | 0.0 | 0.00 Modify | 0.061759 | 0.061759 | 0.061759 | 0.0 | 0.10 Other | | 0.005167 | | | 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: 214718 ave 214718 max 214718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214718 Ave neighs/atom = 107.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.928313341437, Press = 0.0385858454546558 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 330000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 330000 -8447.8539 -8447.8539 -8513.7048 -8513.7048 254.84968 254.84968 23672.782 23672.782 1259.9018 1259.9018 331000 -8444.8192 -8444.8192 -8511.6618 -8511.6618 258.68764 258.68764 23709.078 23709.078 -920.24209 -920.24209 Loop time of 63.7698 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.714 hours/ns, 15.681 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 | 63.688 | 63.688 | 63.688 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 0.02 Output | 4.1679e-05 | 4.1679e-05 | 4.1679e-05 | 0.0 | 0.00 Modify | 0.061647 | 0.061647 | 0.061647 | 0.0 | 0.10 Other | | 0.005147 | | | 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: 215112 ave 215112 max 215112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215112 Ave neighs/atom = 107.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.927315089237, Press = -0.0275457030180111 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 331000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 331000 -8444.8192 -8444.8192 -8511.6618 -8511.6618 258.68764 258.68764 23709.078 23709.078 -920.24209 -920.24209 332000 -8447.8396 -8447.8396 -8513.4638 -8513.4638 253.97267 253.97267 23680.286 23680.286 705.92146 705.92146 Loop time of 63.7915 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.720 hours/ns, 15.676 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 | 63.71 | 63.71 | 63.71 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014918 | 0.014918 | 0.014918 | 0.0 | 0.02 Output | 4.245e-05 | 4.245e-05 | 4.245e-05 | 0.0 | 0.00 Modify | 0.061762 | 0.061762 | 0.061762 | 0.0 | 0.10 Other | | 0.005154 | | | 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: 214620 ave 214620 max 214620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214620 Ave neighs/atom = 107.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.927403615426, Press = 0.0772880923489069 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 332000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 332000 -8447.8396 -8447.8396 -8513.4638 -8513.4638 253.97267 253.97267 23680.286 23680.286 705.92146 705.92146 333000 -8445.8938 -8445.8938 -8510.7426 -8510.7426 250.97184 250.97184 23698.272 23698.272 -166.12664 -166.12664 Loop time of 63.6288 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.675 hours/ns, 15.716 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 | 63.547 | 63.547 | 63.547 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014941 | 0.014941 | 0.014941 | 0.0 | 0.02 Output | 4.0055e-05 | 4.0055e-05 | 4.0055e-05 | 0.0 | 0.00 Modify | 0.061699 | 0.061699 | 0.061699 | 0.0 | 0.10 Other | | 0.005166 | | | 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: 214904 ave 214904 max 214904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214904 Ave neighs/atom = 107.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.926743854878, Press = -0.0367071633334832 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 333000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 333000 -8445.8938 -8445.8938 -8510.7426 -8510.7426 250.97184 250.97184 23698.272 23698.272 -166.12664 -166.12664 334000 -8449.8277 -8449.8277 -8514.5502 -8514.5502 250.48276 250.48276 23690.279 23690.279 -248.33484 -248.33484 Loop time of 63.4799 on 1 procs for 1000 steps with 2000 atoms Performance: 1.361 ns/day, 17.633 hours/ns, 15.753 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 | 63.398 | 63.398 | 63.398 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014959 | 0.014959 | 0.014959 | 0.0 | 0.02 Output | 3.9845e-05 | 3.9845e-05 | 3.9845e-05 | 0.0 | 0.00 Modify | 0.061695 | 0.061695 | 0.061695 | 0.0 | 0.10 Other | | 0.005155 | | | 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: 214278 ave 214278 max 214278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214278 Ave neighs/atom = 107.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.925169248324, Press = 0.0114703926810325 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 334000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 334000 -8449.8277 -8449.8277 -8514.5502 -8514.5502 250.48276 250.48276 23690.279 23690.279 -248.33484 -248.33484 335000 -8446.8087 -8446.8087 -8512.3566 -8512.3566 253.67703 253.67703 23686.898 23686.898 346.13118 346.13118 Loop time of 63.6597 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.683 hours/ns, 15.709 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 | 63.578 | 63.578 | 63.578 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014921 | 0.014921 | 0.014921 | 0.0 | 0.02 Output | 4.1318e-05 | 4.1318e-05 | 4.1318e-05 | 0.0 | 0.00 Modify | 0.061743 | 0.061743 | 0.061743 | 0.0 | 0.10 Other | | 0.005147 | | | 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: 214914 ave 214914 max 214914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214914 Ave neighs/atom = 107.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.922105626553, Press = 0.0253164088485071 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 335000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 335000 -8446.8087 -8446.8087 -8512.3566 -8512.3566 253.67703 253.67703 23686.898 23686.898 346.13118 346.13118 336000 -8447.9113 -8447.9113 -8511.808 -8511.808 247.28681 247.28681 23688.122 23688.122 285.76429 285.76429 Loop time of 63.6137 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.670 hours/ns, 15.720 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 | 63.532 | 63.532 | 63.532 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 0.02 Output | 4.1007e-05 | 4.1007e-05 | 4.1007e-05 | 0.0 | 0.00 Modify | 0.061677 | 0.061677 | 0.061677 | 0.0 | 0.10 Other | | 0.005166 | | | 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: 214708 ave 214708 max 214708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214708 Ave neighs/atom = 107.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.920779130516, Press = -0.0742243228362804 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 336000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 336000 -8447.9113 -8447.9113 -8511.808 -8511.808 247.28681 247.28681 23688.122 23688.122 285.76429 285.76429 337000 -8447.2758 -8447.2758 -8511.1453 -8511.1453 247.18182 247.18182 23705.263 23705.263 -808.01214 -808.01214 Loop time of 63.6425 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.678 hours/ns, 15.713 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 | 63.561 | 63.561 | 63.561 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014854 | 0.014854 | 0.014854 | 0.0 | 0.02 Output | 4.1718e-05 | 4.1718e-05 | 4.1718e-05 | 0.0 | 0.00 Modify | 0.061627 | 0.061627 | 0.061627 | 0.0 | 0.10 Other | | 0.005154 | | | 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: 214676 ave 214676 max 214676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214676 Ave neighs/atom = 107.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.919157490765, Press = 0.085011572341199 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 337000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 337000 -8447.2758 -8447.2758 -8511.1453 -8511.1453 247.18182 247.18182 23705.263 23705.263 -808.01214 -808.01214 338000 -8450.3445 -8450.3445 -8516.2135 -8516.2135 254.91967 254.91967 23654.223 23654.223 1934.2787 1934.2787 Loop time of 63.5237 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.645 hours/ns, 15.742 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 | 63.442 | 63.442 | 63.442 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014914 | 0.014914 | 0.014914 | 0.0 | 0.02 Output | 4.4464e-05 | 4.4464e-05 | 4.4464e-05 | 0.0 | 0.00 Modify | 0.061701 | 0.061701 | 0.061701 | 0.0 | 0.10 Other | | 0.005148 | | | 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: 214334 ave 214334 max 214334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214334 Ave neighs/atom = 107.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.917291668435, Press = -0.00760461089581936 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 338000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 338000 -8450.3445 -8450.3445 -8516.2135 -8516.2135 254.91967 254.91967 23654.223 23654.223 1934.2787 1934.2787 339000 -8446.4424 -8446.4424 -8511.7081 -8511.7081 252.58521 252.58521 23731.579 23731.579 -2786.1485 -2786.1485 Loop time of 63.689 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.691 hours/ns, 15.701 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 | 63.607 | 63.607 | 63.607 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01491 | 0.01491 | 0.01491 | 0.0 | 0.02 Output | 4.2691e-05 | 4.2691e-05 | 4.2691e-05 | 0.0 | 0.00 Modify | 0.061712 | 0.061712 | 0.061712 | 0.0 | 0.10 Other | | 0.005152 | | | 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: 215364 ave 215364 max 215364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215364 Ave neighs/atom = 107.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.913535228066, Press = -0.066707183815545 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 339000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 339000 -8446.4424 -8446.4424 -8511.7081 -8511.7081 252.58521 252.58521 23731.579 23731.579 -2786.1485 -2786.1485 340000 -8449.5671 -8449.5671 -8514.8099 -8514.8099 252.49656 252.49656 23654.628 23654.628 2198.0352 2198.0352 Loop time of 63.6957 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.693 hours/ns, 15.700 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 | 63.614 | 63.614 | 63.614 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01482 | 0.01482 | 0.01482 | 0.0 | 0.02 Output | 4.1849e-05 | 4.1849e-05 | 4.1849e-05 | 0.0 | 0.00 Modify | 0.061678 | 0.061678 | 0.061678 | 0.0 | 0.10 Other | | 0.005161 | | | 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: 214132 ave 214132 max 214132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214132 Ave neighs/atom = 107.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.910791072504, Press = 0.131799442266231 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 340000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 340000 -8449.5671 -8449.5671 -8514.8099 -8514.8099 252.49656 252.49656 23654.628 23654.628 2198.0352 2198.0352 341000 -8446.6273 -8446.6273 -8511.9405 -8511.9405 252.76891 252.76891 23696.58 23696.58 -361.40782 -361.40782 Loop time of 63.7691 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.714 hours/ns, 15.682 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 | 63.687 | 63.687 | 63.687 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014881 | 0.014881 | 0.014881 | 0.0 | 0.02 Output | 3.8693e-05 | 3.8693e-05 | 3.8693e-05 | 0.0 | 0.00 Modify | 0.061717 | 0.061717 | 0.061717 | 0.0 | 0.10 Other | | 0.005161 | | | 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: 215500 ave 215500 max 215500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215500 Ave neighs/atom = 107.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.904231967665, Press = -0.0633892223798296 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 341000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 341000 -8446.6273 -8446.6273 -8511.9405 -8511.9405 252.76891 252.76891 23696.58 23696.58 -361.40782 -361.40782 342000 -8446.6205 -8446.6205 -8511.0905 -8511.0905 249.50559 249.50559 23692.774 23692.774 106.54493 106.54493 Loop time of 63.6368 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.677 hours/ns, 15.714 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 | 63.555 | 63.555 | 63.555 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01488 | 0.01488 | 0.01488 | 0.0 | 0.02 Output | 4.2491e-05 | 4.2491e-05 | 4.2491e-05 | 0.0 | 0.00 Modify | 0.061824 | 0.061824 | 0.061824 | 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: 214342 ave 214342 max 214342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214342 Ave neighs/atom = 107.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.902324224177, Press = 0.0762831939381093 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 342000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 342000 -8446.6205 -8446.6205 -8511.0905 -8511.0905 249.50559 249.50559 23692.774 23692.774 106.54493 106.54493 343000 -8448.7817 -8448.7817 -8512.4482 -8512.4482 246.39601 246.39601 23672.856 23672.856 1213.2721 1213.2721 Loop time of 63.4416 on 1 procs for 1000 steps with 2000 atoms Performance: 1.362 ns/day, 17.623 hours/ns, 15.763 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 | 63.36 | 63.36 | 63.36 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014867 | 0.014867 | 0.014867 | 0.0 | 0.02 Output | 4.4554e-05 | 4.4554e-05 | 4.4554e-05 | 0.0 | 0.00 Modify | 0.061736 | 0.061736 | 0.061736 | 0.0 | 0.10 Other | | 0.005156 | | | 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: 214440 ave 214440 max 214440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214440 Ave neighs/atom = 107.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90041513961, Press = -0.048492700284885 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 343000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 343000 -8448.7817 -8448.7817 -8512.4482 -8512.4482 246.39601 246.39601 23672.856 23672.856 1213.2721 1213.2721 344000 -8448.2092 -8448.2092 -8514.1146 -8514.1146 255.0608 255.0608 23730.475 23730.475 -3092.6899 -3092.6899 Loop time of 63.7307 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.703 hours/ns, 15.691 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 | 63.649 | 63.649 | 63.649 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014922 | 0.014922 | 0.014922 | 0.0 | 0.02 Output | 4.0226e-05 | 4.0226e-05 | 4.0226e-05 | 0.0 | 0.00 Modify | 0.061736 | 0.061736 | 0.061736 | 0.0 | 0.10 Other | | 0.005165 | | | 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: 214892 ave 214892 max 214892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214892 Ave neighs/atom = 107.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.902572329432, Press = -0.0399827450055567 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 344000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 344000 -8448.2092 -8448.2092 -8514.1146 -8514.1146 255.0608 255.0608 23730.475 23730.475 -3092.6899 -3092.6899 345000 -8445.2948 -8445.2948 -8513.0613 -8513.0613 262.26308 262.26308 23653.182 23653.182 2697.6893 2697.6893 Loop time of 63.528 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.647 hours/ns, 15.741 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 | 63.446 | 63.446 | 63.446 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014972 | 0.014972 | 0.014972 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.061658 | 0.061658 | 0.061658 | 0.0 | 0.10 Other | | 0.005153 | | | 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: 214324 ave 214324 max 214324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214324 Ave neighs/atom = 107.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90282496067, Press = 0.148981271176259 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 345000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 345000 -8445.2948 -8445.2948 -8513.0613 -8513.0613 262.26308 262.26308 23653.182 23653.182 2697.6893 2697.6893 346000 -8449.5315 -8449.5315 -8512.9482 -8512.9482 245.42942 245.42942 23702.75 23702.75 -848.26018 -848.26018 Loop time of 63.7014 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.695 hours/ns, 15.698 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 | 63.62 | 63.62 | 63.62 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01484 | 0.01484 | 0.01484 | 0.0 | 0.02 Output | 2.7101e-05 | 2.7101e-05 | 2.7101e-05 | 0.0 | 0.00 Modify | 0.061617 | 0.061617 | 0.061617 | 0.0 | 0.10 Other | | 0.005162 | | | 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: 215174 ave 215174 max 215174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215174 Ave neighs/atom = 107.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.902643134944, Press = -0.151955436280761 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 346000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 346000 -8449.5315 -8449.5315 -8512.9482 -8512.9482 245.42942 245.42942 23702.75 23702.75 -848.26018 -848.26018 347000 -8447.0898 -8447.0898 -8512.6197 -8512.6197 253.60729 253.60729 23687.51 23687.51 270.98627 270.98627 Loop time of 63.7146 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.699 hours/ns, 15.695 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 | 63.633 | 63.633 | 63.633 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01486 | 0.01486 | 0.01486 | 0.0 | 0.02 Output | 2.6921e-05 | 2.6921e-05 | 2.6921e-05 | 0.0 | 0.00 Modify | 0.061654 | 0.061654 | 0.061654 | 0.0 | 0.10 Other | | 0.005148 | | | 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: 214810 ave 214810 max 214810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214810 Ave neighs/atom = 107.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.907895668685, Press = 0.118412141639158 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 347000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 347000 -8447.0898 -8447.0898 -8512.6197 -8512.6197 253.60729 253.60729 23687.51 23687.51 270.98627 270.98627 348000 -8444.5606 -8444.5606 -8510.4906 -8510.4906 255.15584 255.15584 23688.489 23688.489 525.88911 525.88911 Loop time of 63.6787 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.689 hours/ns, 15.704 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 | 63.597 | 63.597 | 63.597 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014841 | 0.014841 | 0.014841 | 0.0 | 0.02 Output | 2.681e-05 | 2.681e-05 | 2.681e-05 | 0.0 | 0.00 Modify | 0.061693 | 0.061693 | 0.061693 | 0.0 | 0.10 Other | | 0.005151 | | | 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: 214886 ave 214886 max 214886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214886 Ave neighs/atom = 107.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.911724511746, Press = -0.133380767151111 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 348000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 348000 -8444.5606 -8444.5606 -8510.4906 -8510.4906 255.15584 255.15584 23688.489 23688.489 525.88911 525.88911 349000 -8447.5885 -8447.5885 -8512.9477 -8512.9477 252.94676 252.94676 23706.616 23706.616 -1217.9044 -1217.9044 Loop time of 63.7213 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.700 hours/ns, 15.693 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 | 63.64 | 63.64 | 63.64 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014907 | 0.014907 | 0.014907 | 0.0 | 0.02 Output | 2.6751e-05 | 2.6751e-05 | 2.6751e-05 | 0.0 | 0.00 Modify | 0.061724 | 0.061724 | 0.061724 | 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: 214542 ave 214542 max 214542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214542 Ave neighs/atom = 107.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.918154904506, Press = 0.111334506527183 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 349000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 349000 -8447.5885 -8447.5885 -8512.9477 -8512.9477 252.94676 252.94676 23706.616 23706.616 -1217.9044 -1217.9044 350000 -8445.1797 -8445.1797 -8511.1721 -8511.1721 255.3974 255.3974 23660.185 23660.185 2480.9322 2480.9322 Loop time of 63.6457 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.679 hours/ns, 15.712 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 | 63.564 | 63.564 | 63.564 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014923 | 0.014923 | 0.014923 | 0.0 | 0.02 Output | 2.637e-05 | 2.637e-05 | 2.637e-05 | 0.0 | 0.00 Modify | 0.061607 | 0.061607 | 0.061607 | 0.0 | 0.10 Other | | 0.005148 | | | 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: 214468 ave 214468 max 214468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214468 Ave neighs/atom = 107.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.919333030262, Press = -0.0490363043442697 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 350000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 350000 -8445.1797 -8445.1797 -8511.1721 -8511.1721 255.3974 255.3974 23660.185 23660.185 2480.9322 2480.9322 351000 -8446.6698 -8446.6698 -8513.1121 -8513.1121 257.13847 257.13847 23725.384 23725.384 -2438.7285 -2438.7285 Loop time of 63.76 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.711 hours/ns, 15.684 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 | 63.678 | 63.678 | 63.678 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014866 | 0.014866 | 0.014866 | 0.0 | 0.02 Output | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.00 Modify | 0.061686 | 0.061686 | 0.061686 | 0.0 | 0.10 Other | | 0.005164 | | | 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: 214994 ave 214994 max 214994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214994 Ave neighs/atom = 107.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.921619642137, Press = -0.0618877455631308 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 351000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 351000 -8446.6698 -8446.6698 -8513.1121 -8513.1121 257.13847 257.13847 23725.384 23725.384 -2438.7285 -2438.7285 352000 -8447.38 -8447.38 -8512.195 -8512.195 250.84053 250.84053 23673.353 23673.353 1296.5103 1296.5103 Loop time of 63.7836 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.718 hours/ns, 15.678 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 | 63.702 | 63.702 | 63.702 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014965 | 0.014965 | 0.014965 | 0.0 | 0.02 Output | 2.654e-05 | 2.654e-05 | 2.654e-05 | 0.0 | 0.00 Modify | 0.061739 | 0.061739 | 0.061739 | 0.0 | 0.10 Other | | 0.005155 | | | 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: 214476 ave 214476 max 214476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214476 Ave neighs/atom = 107.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.929352015809, Press = 0.119978638024258 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 352000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 352000 -8447.38 -8447.38 -8512.195 -8512.195 250.84053 250.84053 23673.353 23673.353 1296.5103 1296.5103 353000 -8445.1912 -8445.1912 -8511.9911 -8511.9911 258.5222 258.5222 23694.145 23694.145 -72.080045 -72.080045 Loop time of 63.7453 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.707 hours/ns, 15.687 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 | 63.664 | 63.664 | 63.664 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014834 | 0.014834 | 0.014834 | 0.0 | 0.02 Output | 2.7192e-05 | 2.7192e-05 | 2.7192e-05 | 0.0 | 0.00 Modify | 0.061673 | 0.061673 | 0.061673 | 0.0 | 0.10 Other | | 0.005159 | | | 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: 215052 ave 215052 max 215052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215052 Ave neighs/atom = 107.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932828492063, Press = -0.0695191878908538 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 353000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 353000 -8445.1912 -8445.1912 -8511.9911 -8511.9911 258.5222 258.5222 23694.145 23694.145 -72.080045 -72.080045 354000 -8448.8277 -8448.8277 -8514.3661 -8514.3661 253.64041 253.64041 23695.589 23695.589 -597.96851 -597.96851 Loop time of 63.5409 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.650 hours/ns, 15.738 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 | 63.459 | 63.459 | 63.459 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014871 | 0.014871 | 0.014871 | 0.0 | 0.02 Output | 2.6419e-05 | 2.6419e-05 | 2.6419e-05 | 0.0 | 0.00 Modify | 0.061695 | 0.061695 | 0.061695 | 0.0 | 0.10 Other | | 0.005153 | | | 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: 214730 ave 214730 max 214730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214730 Ave neighs/atom = 107.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.939108739629, Press = 0.088283853072979 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 354000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 354000 -8448.8277 -8448.8277 -8514.3661 -8514.3661 253.64041 253.64041 23695.589 23695.589 -597.96851 -597.96851 355000 -8445.6533 -8445.6533 -8512.2554 -8512.2554 257.75693 257.75693 23673.154 23673.154 1427.8425 1427.8425 Loop time of 63.7071 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.696 hours/ns, 15.697 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 | 63.625 | 63.625 | 63.625 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 0.02 Output | 2.644e-05 | 2.644e-05 | 2.644e-05 | 0.0 | 0.00 Modify | 0.061653 | 0.061653 | 0.061653 | 0.0 | 0.10 Other | | 0.00516 | | | 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: 214900 ave 214900 max 214900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214900 Ave neighs/atom = 107.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.942835601803, Press = -0.0511643592552262 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 355000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 355000 -8445.6533 -8445.6533 -8512.2554 -8512.2554 257.75693 257.75693 23673.154 23673.154 1427.8425 1427.8425 356000 -8449.0065 -8449.0065 -8513.0961 -8513.0961 248.03329 248.03329 23734.875 23734.875 -3295.2651 -3295.2651 Loop time of 63.7841 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.718 hours/ns, 15.678 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 | 63.703 | 63.703 | 63.703 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014828 | 0.014828 | 0.014828 | 0.0 | 0.02 Output | 2.688e-05 | 2.688e-05 | 2.688e-05 | 0.0 | 0.00 Modify | 0.06161 | 0.06161 | 0.06161 | 0.0 | 0.10 Other | | 0.005161 | | | 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: 215162 ave 215162 max 215162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215162 Ave neighs/atom = 107.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.940719727441, Press = -0.00191065547617239 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 356000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 356000 -8449.0065 -8449.0065 -8513.0961 -8513.0961 248.03329 248.03329 23734.875 23734.875 -3295.2651 -3295.2651 357000 -8447.347 -8447.347 -8512.9829 -8512.9829 254.01783 254.01783 23653.615 23653.615 2691.2404 2691.2404 Loop time of 63.6302 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.675 hours/ns, 15.716 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 | 63.549 | 63.549 | 63.549 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014893 | 0.014893 | 0.014893 | 0.0 | 0.02 Output | 2.647e-05 | 2.647e-05 | 2.647e-05 | 0.0 | 0.00 Modify | 0.061653 | 0.061653 | 0.061653 | 0.0 | 0.10 Other | | 0.005159 | | | 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: 214052 ave 214052 max 214052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214052 Ave neighs/atom = 107.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.938092525706, Press = 0.109859851965249 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 357000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 357000 -8447.347 -8447.347 -8512.9829 -8512.9829 254.01783 254.01783 23653.615 23653.615 2691.2404 2691.2404 358000 -8446.192 -8446.192 -8512.3218 -8512.3218 255.92904 255.92904 23710.618 23710.618 -1364.8391 -1364.8391 Loop time of 63.7646 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.712 hours/ns, 15.683 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 | 63.683 | 63.683 | 63.683 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014867 | 0.014867 | 0.014867 | 0.0 | 0.02 Output | 2.622e-05 | 2.622e-05 | 2.622e-05 | 0.0 | 0.00 Modify | 0.061636 | 0.061636 | 0.061636 | 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: 215478 ave 215478 max 215478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215478 Ave neighs/atom = 107.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.938719257127, Press = -0.121989854000143 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 358000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 358000 -8446.192 -8446.192 -8512.3218 -8512.3218 255.92904 255.92904 23710.618 23710.618 -1364.8391 -1364.8391 359000 -8447.466 -8447.466 -8513.2775 -8513.2775 254.69753 254.69753 23687.657 23687.657 115.52071 115.52071 Loop time of 63.6182 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.672 hours/ns, 15.719 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 | 63.537 | 63.537 | 63.537 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014867 | 0.014867 | 0.014867 | 0.0 | 0.02 Output | 2.6299e-05 | 2.6299e-05 | 2.6299e-05 | 0.0 | 0.00 Modify | 0.061622 | 0.061622 | 0.061622 | 0.0 | 0.10 Other | | 0.005166 | | | 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: 214246 ave 214246 max 214246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214246 Ave neighs/atom = 107.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.942103716121, Press = 0.0831329105387393 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 359000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 359000 -8447.466 -8447.466 -8513.2775 -8513.2775 254.69753 254.69753 23687.657 23687.657 115.52071 115.52071 360000 -8446.3727 -8446.3727 -8512.2172 -8512.2172 254.82525 254.82525 23694.076 23694.076 -47.018347 -47.018347 Loop time of 63.6543 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.682 hours/ns, 15.710 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 | 63.573 | 63.573 | 63.573 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014854 | 0.014854 | 0.014854 | 0.0 | 0.02 Output | 2.689e-05 | 2.689e-05 | 2.689e-05 | 0.0 | 0.00 Modify | 0.061571 | 0.061571 | 0.061571 | 0.0 | 0.10 Other | | 0.005167 | | | 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: 214712 ave 214712 max 214712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214712 Ave neighs/atom = 107.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.943362565295, Press = -0.0607252947357015 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 360000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 360000 -8446.3727 -8446.3727 -8512.2172 -8512.2172 254.82525 254.82525 23694.076 23694.076 -47.018347 -47.018347 361000 -8449.2752 -8449.2752 -8513.3114 -8513.3114 247.82662 247.82662 23694.922 23694.922 -455.34903 -455.34903 Loop time of 63.5861 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.663 hours/ns, 15.727 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 | 63.504 | 63.504 | 63.504 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015033 | 0.015033 | 0.015033 | 0.0 | 0.02 Output | 2.672e-05 | 2.672e-05 | 2.672e-05 | 0.0 | 0.00 Modify | 0.061685 | 0.061685 | 0.061685 | 0.0 | 0.10 Other | | 0.005152 | | | 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: 214622 ave 214622 max 214622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214622 Ave neighs/atom = 107.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.937995834249, Press = 0.0700786088027808 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 361000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 361000 -8449.2752 -8449.2752 -8513.3114 -8513.3114 247.82662 247.82662 23694.922 23694.922 -455.34903 -455.34903 362000 -8447.5112 -8447.5112 -8511.5629 -8511.5629 247.88677 247.88677 23677.438 23677.438 1081.4982 1081.4982 Loop time of 63.5425 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.651 hours/ns, 15.738 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 | 63.461 | 63.461 | 63.461 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014833 | 0.014833 | 0.014833 | 0.0 | 0.02 Output | 2.6921e-05 | 2.6921e-05 | 2.6921e-05 | 0.0 | 0.00 Modify | 0.061623 | 0.061623 | 0.061623 | 0.0 | 0.10 Other | | 0.005171 | | | 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: 214870 ave 214870 max 214870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214870 Ave neighs/atom = 107.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.936127061393, Press = -0.0135728131871435 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 362000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 362000 -8447.5112 -8447.5112 -8511.5629 -8511.5629 247.88677 247.88677 23677.438 23677.438 1081.4982 1081.4982 363000 -8446.6174 -8446.6174 -8512.1391 -8512.1391 253.57567 253.57567 23712.219 23712.219 -1354.1413 -1354.1413 Loop time of 63.6512 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.681 hours/ns, 15.711 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 | 63.57 | 63.57 | 63.57 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014855 | 0.014855 | 0.014855 | 0.0 | 0.02 Output | 2.668e-05 | 2.668e-05 | 2.668e-05 | 0.0 | 0.00 Modify | 0.061622 | 0.061622 | 0.061622 | 0.0 | 0.10 Other | | 0.005171 | | | 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: 214724 ave 214724 max 214724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214724 Ave neighs/atom = 107.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.929670733905, Press = -0.0169555275889967 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 363000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 363000 -8446.6174 -8446.6174 -8512.1391 -8512.1391 253.57567 253.57567 23712.219 23712.219 -1354.1413 -1354.1413 364000 -8448.3031 -8448.3031 -8514.3239 -8514.3239 255.5075 255.5075 23666.199 23666.199 1596.0915 1596.0915 Loop time of 63.7109 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.697 hours/ns, 15.696 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 | 63.629 | 63.629 | 63.629 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014828 | 0.014828 | 0.014828 | 0.0 | 0.02 Output | 2.695e-05 | 2.695e-05 | 2.695e-05 | 0.0 | 0.00 Modify | 0.061694 | 0.061694 | 0.061694 | 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: 214622 ave 214622 max 214622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214622 Ave neighs/atom = 107.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.931768197811, Press = 0.0998079223225077 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 364000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 364000 -8448.3031 -8448.3031 -8514.3239 -8514.3239 255.5075 255.5075 23666.199 23666.199 1596.0915 1596.0915 365000 -8446.1985 -8446.1985 -8512.9784 -8512.9784 258.44535 258.44535 23710.227 23710.227 -1368.9698 -1368.9698 Loop time of 63.7726 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.715 hours/ns, 15.681 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 | 63.691 | 63.691 | 63.691 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 0.02 Output | 0.00010433 | 0.00010433 | 0.00010433 | 0.0 | 0.00 Modify | 0.061647 | 0.061647 | 0.061647 | 0.0 | 0.10 Other | | 0.005153 | | | 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: 215274 ave 215274 max 215274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215274 Ave neighs/atom = 107.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.936401872499, Press = -0.161794569185342 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 365000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 365000 -8446.1985 -8446.1985 -8512.9784 -8512.9784 258.44535 258.44535 23710.227 23710.227 -1368.9698 -1368.9698 366000 -8450.6629 -8450.6629 -8514.2502 -8514.2502 246.08914 246.08914 23688.491 23688.491 -183.54461 -183.54461 Loop time of 63.6304 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.675 hours/ns, 15.716 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 | 63.549 | 63.549 | 63.549 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01499 | 0.01499 | 0.01499 | 0.0 | 0.02 Output | 2.5959e-05 | 2.5959e-05 | 2.5959e-05 | 0.0 | 0.00 Modify | 0.061702 | 0.061702 | 0.061702 | 0.0 | 0.10 Other | | 0.005175 | | | 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: 214544 ave 214544 max 214544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214544 Ave neighs/atom = 107.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.935913517435, Press = 0.17755896038888 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 366000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 366000 -8450.6629 -8450.6629 -8514.2502 -8514.2502 246.08914 246.08914 23688.491 23688.491 -183.54461 -183.54461 367000 -8447.2129 -8447.2129 -8512.2978 -8512.2978 251.88538 251.88538 23680.233 23680.233 852.7868 852.7868 Loop time of 63.782 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.717 hours/ns, 15.678 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 | 63.7 | 63.7 | 63.7 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01486 | 0.01486 | 0.01486 | 0.0 | 0.02 Output | 2.639e-05 | 2.639e-05 | 2.639e-05 | 0.0 | 0.00 Modify | 0.061629 | 0.061629 | 0.061629 | 0.0 | 0.10 Other | | 0.005142 | | | 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: 214860 ave 214860 max 214860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214860 Ave neighs/atom = 107.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.933627523418, Press = -0.108344189992841 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 367000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 367000 -8447.2129 -8447.2129 -8512.2978 -8512.2978 251.88538 251.88538 23680.233 23680.233 852.7868 852.7868 368000 -8449.5122 -8449.5122 -8513.9884 -8513.9884 249.52954 249.52954 23696.879 23696.879 -625.67458 -625.67458 Loop time of 63.6659 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.685 hours/ns, 15.707 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 | 63.584 | 63.584 | 63.584 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014841 | 0.014841 | 0.014841 | 0.0 | 0.02 Output | 2.6129e-05 | 2.6129e-05 | 2.6129e-05 | 0.0 | 0.00 Modify | 0.061592 | 0.061592 | 0.061592 | 0.0 | 0.10 Other | | 0.005153 | | | 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: 214998 ave 214998 max 214998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214998 Ave neighs/atom = 107.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.929650394214, Press = 0.0415769588680425 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 368000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 368000 -8449.5122 -8449.5122 -8513.9884 -8513.9884 249.52954 249.52954 23696.879 23696.879 -625.67458 -625.67458 369000 -8445.4937 -8445.4937 -8511.3091 -8511.3091 254.71265 254.71265 23676.231 23676.231 1333.9713 1333.9713 Loop time of 63.7243 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.701 hours/ns, 15.693 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 | 63.642 | 63.642 | 63.642 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014949 | 0.014949 | 0.014949 | 0.0 | 0.02 Output | 2.8884e-05 | 2.8884e-05 | 2.8884e-05 | 0.0 | 0.00 Modify | 0.061693 | 0.061693 | 0.061693 | 0.0 | 0.10 Other | | 0.005161 | | | 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: 214934 ave 214934 max 214934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214934 Ave neighs/atom = 107.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.927995502396, Press = 0.0194686639559246 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 369000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 369000 -8445.4937 -8445.4937 -8511.3091 -8511.3091 254.71265 254.71265 23676.231 23676.231 1333.9713 1333.9713 370000 -8449.069 -8449.069 -8514.2767 -8514.2767 252.36025 252.36025 23703.665 23703.665 -1220.816 -1220.816 Loop time of 63.6517 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.681 hours/ns, 15.710 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 | 63.57 | 63.57 | 63.57 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01486 | 0.01486 | 0.01486 | 0.0 | 0.02 Output | 2.7301e-05 | 2.7301e-05 | 2.7301e-05 | 0.0 | 0.00 Modify | 0.061595 | 0.061595 | 0.061595 | 0.0 | 0.10 Other | | 0.005152 | | | 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: 214824 ave 214824 max 214824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214824 Ave neighs/atom = 107.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.927465110251, Press = -0.0864037068893812 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 370000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 370000 -8449.069 -8449.069 -8514.2767 -8514.2767 252.36025 252.36025 23703.665 23703.665 -1220.816 -1220.816 371000 -8443.9115 -8443.9115 -8510.9916 -8510.9916 259.60696 259.60696 23679.444 23679.444 1149.9632 1149.9632 Loop time of 63.5918 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.664 hours/ns, 15.725 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 | 63.51 | 63.51 | 63.51 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014906 | 0.014906 | 0.014906 | 0.0 | 0.02 Output | 2.636e-05 | 2.636e-05 | 2.636e-05 | 0.0 | 0.00 Modify | 0.061705 | 0.061705 | 0.061705 | 0.0 | 0.10 Other | | 0.005148 | | | 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: 214834 ave 214834 max 214834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214834 Ave neighs/atom = 107.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.930724202694, Press = 0.184871961821816 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 371000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 371000 -8443.9115 -8443.9115 -8510.9916 -8510.9916 259.60696 259.60696 23679.444 23679.444 1149.9632 1149.9632 372000 -8448.109 -8448.109 -8512.9027 -8512.9027 250.75835 250.75835 23686.512 23686.512 288.12557 288.12557 Loop time of 63.6997 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.694 hours/ns, 15.699 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 | 63.618 | 63.618 | 63.618 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014826 | 0.014826 | 0.014826 | 0.0 | 0.02 Output | 2.6259e-05 | 2.6259e-05 | 2.6259e-05 | 0.0 | 0.00 Modify | 0.061672 | 0.061672 | 0.061672 | 0.0 | 0.10 Other | | 0.005163 | | | 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: 214820 ave 214820 max 214820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214820 Ave neighs/atom = 107.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.933209743687, Press = -0.246648623154391 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 372000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 372000 -8448.109 -8448.109 -8512.9027 -8512.9027 250.75835 250.75835 23686.512 23686.512 288.12557 288.12557 373000 -8446.1682 -8446.1682 -8512.8793 -8512.8793 258.17921 258.17921 23711.124 23711.124 -1442.4835 -1442.4835 Loop time of 63.6799 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.689 hours/ns, 15.704 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 | 63.598 | 63.598 | 63.598 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014798 | 0.014798 | 0.014798 | 0.0 | 0.02 Output | 2.6961e-05 | 2.6961e-05 | 2.6961e-05 | 0.0 | 0.00 Modify | 0.061595 | 0.061595 | 0.061595 | 0.0 | 0.10 Other | | 0.005121 | | | 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: 215012 ave 215012 max 215012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215012 Ave neighs/atom = 107.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.93747270309, Press = 0.115609070029327 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 373000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 373000 -8446.1682 -8446.1682 -8512.8793 -8512.8793 258.17921 258.17921 23711.124 23711.124 -1442.4835 -1442.4835 374000 -8448.7627 -8448.7627 -8515.4694 -8515.4694 258.16167 258.16167 23663.746 23663.746 1516.2054 1516.2054 Loop time of 63.728 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.702 hours/ns, 15.692 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 | 63.646 | 63.646 | 63.646 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014989 | 0.014989 | 0.014989 | 0.0 | 0.02 Output | 2.6359e-05 | 2.6359e-05 | 2.6359e-05 | 0.0 | 0.00 Modify | 0.061648 | 0.061648 | 0.061648 | 0.0 | 0.10 Other | | 0.005147 | | | 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: 214546 ave 214546 max 214546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214546 Ave neighs/atom = 107.273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.934368071575, Press = -0.0772509713502526 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 374000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 374000 -8448.7627 -8448.7627 -8515.4694 -8515.4694 258.16167 258.16167 23663.746 23663.746 1516.2054 1516.2054 375000 -8445.8206 -8445.8206 -8511.0531 -8511.0531 252.45669 252.45669 23719.794 23719.794 -1905.1874 -1905.1874 Loop time of 63.6361 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.677 hours/ns, 15.714 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 | 63.554 | 63.554 | 63.554 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014885 | 0.014885 | 0.014885 | 0.0 | 0.02 Output | 2.6189e-05 | 2.6189e-05 | 2.6189e-05 | 0.0 | 0.00 Modify | 0.061649 | 0.061649 | 0.061649 | 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: 215456 ave 215456 max 215456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215456 Ave neighs/atom = 107.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.937404339743, Press = 0.00674571778390831 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 375000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 375000 -8445.8206 -8445.8206 -8511.0531 -8511.0531 252.45669 252.45669 23719.794 23719.794 -1905.1874 -1905.1874 376000 -8447.9585 -8447.9585 -8511.7951 -8511.7951 247.05419 247.05419 23661.16 23661.16 2253.5575 2253.5575 Loop time of 63.6124 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.670 hours/ns, 15.720 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 | 63.531 | 63.531 | 63.531 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014902 | 0.014902 | 0.014902 | 0.0 | 0.02 Output | 2.7472e-05 | 2.7472e-05 | 2.7472e-05 | 0.0 | 0.00 Modify | 0.061672 | 0.061672 | 0.061672 | 0.0 | 0.10 Other | | 0.005171 | | | 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: 214104 ave 214104 max 214104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214104 Ave neighs/atom = 107.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.938572514228, Press = 0.0540487349332157 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 376000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 376000 -8447.9585 -8447.9585 -8511.7951 -8511.7951 247.05419 247.05419 23661.16 23661.16 2253.5575 2253.5575 377000 -8447.4682 -8447.4682 -8513.3183 -8513.3183 254.84673 254.84673 23718.925 23718.925 -2052.6918 -2052.6918 Loop time of 63.7538 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.709 hours/ns, 15.685 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 | 63.672 | 63.672 | 63.672 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014948 | 0.014948 | 0.014948 | 0.0 | 0.02 Output | 2.672e-05 | 2.672e-05 | 2.672e-05 | 0.0 | 0.00 Modify | 0.06175 | 0.06175 | 0.06175 | 0.0 | 0.10 Other | | 0.005164 | | | 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: 215282 ave 215282 max 215282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215282 Ave neighs/atom = 107.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.945210981395, Press = -0.173746548147229 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 377000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 377000 -8447.4682 -8447.4682 -8513.3183 -8513.3183 254.84673 254.84673 23718.925 23718.925 -2052.6918 -2052.6918 378000 -8445.9276 -8445.9276 -8511.3771 -8511.3771 253.29624 253.29624 23681.8 23681.8 913.28585 913.28585 Loop time of 63.6998 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.694 hours/ns, 15.699 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 | 63.618 | 63.618 | 63.618 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014878 | 0.014878 | 0.014878 | 0.0 | 0.02 Output | 2.6921e-05 | 2.6921e-05 | 2.6921e-05 | 0.0 | 0.00 Modify | 0.061667 | 0.061667 | 0.061667 | 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: 214458 ave 214458 max 214458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214458 Ave neighs/atom = 107.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.949805092671, Press = 0.269039708735048 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 378000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 378000 -8445.9276 -8445.9276 -8511.3771 -8511.3771 253.29624 253.29624 23681.8 23681.8 913.28585 913.28585 379000 -8449.182 -8449.182 -8514.1643 -8514.1643 251.48839 251.48839 23681.647 23681.647 368.28899 368.28899 Loop time of 63.643 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.679 hours/ns, 15.713 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 | 63.561 | 63.561 | 63.561 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014849 | 0.014849 | 0.014849 | 0.0 | 0.02 Output | 2.678e-05 | 2.678e-05 | 2.678e-05 | 0.0 | 0.00 Modify | 0.061622 | 0.061622 | 0.061622 | 0.0 | 0.10 Other | | 0.005145 | | | 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: 214772 ave 214772 max 214772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214772 Ave neighs/atom = 107.386 Neighbor list builds = 0 Dangerous builds = 0 23691.2325631055 LAMMPS calculation completed