LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.8667458 2.8667458 2.8667458 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.667458 28.667458 28.667458) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.667458 28.667458 28.667458) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23559.5794763511 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_036303866285_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8484.8877 -8484.8877 -8560.635 -8560.635 293.15 293.15 23559.579 23559.579 3434.1256 3434.1256 1000 -8408.2537 -8408.2537 -8480.829 -8480.829 280.87396 280.87396 23499.2 23499.2 -2184.8915 -2184.8915 Loop time of 13.6714 on 1 procs for 1000 steps with 2000 atoms Performance: 6.320 ns/day, 3.798 hours/ns, 73.145 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.43 | 13.43 | 13.43 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046859 | 0.046859 | 0.046859 | 0.0 | 0.34 Output | 0.00026195 | 0.00026195 | 0.00026195 | 0.0 | 0.00 Modify | 0.16628 | 0.16628 | 0.16628 | 0.0 | 1.22 Other | | 0.02779 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000.0 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8408.2537 -8408.2537 -8480.829 -8480.829 280.87396 280.87396 23499.2 23499.2 -2184.8915 -2184.8915 2000 -8406.3951 -8406.3951 -8483.519 -8483.519 298.47754 298.47754 23496.228 23496.228 -1160.4222 -1160.4222 Loop time of 13.1125 on 1 procs for 1000 steps with 2000 atoms Performance: 6.589 ns/day, 3.642 hours/ns, 76.263 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.886 | 12.886 | 12.886 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044993 | 0.044993 | 0.044993 | 0.0 | 0.34 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.15618 | 0.15618 | 0.15618 | 0.0 | 1.19 Other | | 0.02504 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335980.0 ave 335980 max 335980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335980 Ave neighs/atom = 167.99000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8406.3951 -8406.3951 -8483.519 -8483.519 298.47754 298.47754 23496.228 23496.228 -1160.4222 -1160.4222 3000 -8410.3935 -8410.3935 -8485.3118 -8485.3118 289.94146 289.94146 23496.259 23496.259 -1465.0715 -1465.0715 Loop time of 13.044 on 1 procs for 1000 steps with 2000 atoms Performance: 6.624 ns/day, 3.623 hours/ns, 76.664 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.82 | 12.82 | 12.82 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044476 | 0.044476 | 0.044476 | 0.0 | 0.34 Output | 0.00011902 | 0.00011902 | 0.00011902 | 0.0 | 0.00 Modify | 0.15431 | 0.15431 | 0.15431 | 0.0 | 1.18 Other | | 0.02459 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335994.0 ave 335994 max 335994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335994 Ave neighs/atom = 167.99700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8410.3935 -8410.3935 -8485.3118 -8485.3118 289.94146 289.94146 23496.259 23496.259 -1465.0715 -1465.0715 4000 -8405.6037 -8405.6037 -8484.6288 -8484.6288 305.83534 305.83534 23476.327 23476.327 614.80945 614.80945 Loop time of 12.9201 on 1 procs for 1000 steps with 2000 atoms Performance: 6.687 ns/day, 3.589 hours/ns, 77.399 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.702 | 12.702 | 12.702 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043662 | 0.043662 | 0.043662 | 0.0 | 0.34 Output | 0.00012015 | 0.00012015 | 0.00012015 | 0.0 | 0.00 Modify | 0.15125 | 0.15125 | 0.15125 | 0.0 | 1.17 Other | | 0.0235 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335990.0 ave 335990 max 335990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335990 Ave neighs/atom = 167.99500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8405.6037 -8405.6037 -8484.6288 -8484.6288 305.83534 305.83534 23476.327 23476.327 614.80945 614.80945 5000 -8410.3072 -8410.3072 -8484.0992 -8484.0992 285.5826 285.5826 23500.992 23500.992 -2467.329 -2467.329 Loop time of 12.8623 on 1 procs for 1000 steps with 2000 atoms Performance: 6.717 ns/day, 3.573 hours/ns, 77.747 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.645 | 12.645 | 12.645 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043246 | 0.043246 | 0.043246 | 0.0 | 0.34 Output | 9.0901e-05 | 9.0901e-05 | 9.0901e-05 | 0.0 | 0.00 Modify | 0.15073 | 0.15073 | 0.15073 | 0.0 | 1.17 Other | | 0.02305 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335996.0 ave 335996 max 335996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335996 Ave neighs/atom = 167.99800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 290.014866046521, Press = 4.11151676372001 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8410.3072 -8410.3072 -8484.0992 -8484.0992 285.5826 285.5826 23500.992 23500.992 -2467.329 -2467.329 6000 -8409.0119 -8409.0119 -8483.5582 -8483.5582 288.50194 288.50194 23509.885 23509.885 -2464.1042 -2464.1042 Loop time of 12.9472 on 1 procs for 1000 steps with 2000 atoms Performance: 6.673 ns/day, 3.596 hours/ns, 77.236 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.726 | 12.726 | 12.726 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043029 | 0.043029 | 0.043029 | 0.0 | 0.33 Output | 6.3981e-05 | 6.3981e-05 | 6.3981e-05 | 0.0 | 0.00 Modify | 0.15549 | 0.15549 | 0.15549 | 0.0 | 1.20 Other | | 0.02295 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335986.0 ave 335986 max 335986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335986 Ave neighs/atom = 167.99300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.512338756072, Press = 0.214841192980631 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8409.0119 -8409.0119 -8483.5582 -8483.5582 288.50194 288.50194 23509.885 23509.885 -2464.1042 -2464.1042 7000 -8408.1092 -8408.1092 -8482.0945 -8482.0945 286.3307 286.3307 23501.056 23501.056 -1535.5393 -1535.5393 Loop time of 12.9056 on 1 procs for 1000 steps with 2000 atoms Performance: 6.695 ns/day, 3.585 hours/ns, 77.486 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.683 | 12.683 | 12.683 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043005 | 0.043005 | 0.043005 | 0.0 | 0.33 Output | 8.9221e-05 | 8.9221e-05 | 8.9221e-05 | 0.0 | 0.00 Modify | 0.15606 | 0.15606 | 0.15606 | 0.0 | 1.21 Other | | 0.02306 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335988.0 ave 335988 max 335988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335988 Ave neighs/atom = 167.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.342504719781, Press = 35.9126654247963 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8408.1092 -8408.1092 -8482.0945 -8482.0945 286.3307 286.3307 23501.056 23501.056 -1535.5393 -1535.5393 8000 -8411.7177 -8411.7177 -8486.7675 -8486.7675 290.45047 290.45047 23462.765 23462.765 1868.393 1868.393 Loop time of 13.0336 on 1 procs for 1000 steps with 2000 atoms Performance: 6.629 ns/day, 3.620 hours/ns, 76.725 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.805 | 12.805 | 12.805 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044308 | 0.044308 | 0.044308 | 0.0 | 0.34 Output | 6.5429e-05 | 6.5429e-05 | 6.5429e-05 | 0.0 | 0.00 Modify | 0.15946 | 0.15946 | 0.15946 | 0.0 | 1.22 Other | | 0.02468 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335986.0 ave 335986 max 335986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335986 Ave neighs/atom = 167.99300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.474650302022, Press = 18.1656124966117 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8411.7177 -8411.7177 -8486.7675 -8486.7675 290.45047 290.45047 23462.765 23462.765 1868.393 1868.393 9000 -8406.6409 -8406.6409 -8482.5446 -8482.5446 293.75541 293.75541 23507.993 23507.993 -3316.6012 -3316.6012 Loop time of 12.9089 on 1 procs for 1000 steps with 2000 atoms Performance: 6.693 ns/day, 3.586 hours/ns, 77.466 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.686 | 12.686 | 12.686 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043262 | 0.043262 | 0.043262 | 0.0 | 0.34 Output | 6.0705e-05 | 6.0705e-05 | 6.0705e-05 | 0.0 | 0.00 Modify | 0.15628 | 0.15628 | 0.15628 | 0.0 | 1.21 Other | | 0.02352 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335994.0 ave 335994 max 335994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335994 Ave neighs/atom = 167.99700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.519238506259, Press = 16.8257551966829 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8406.6409 -8406.6409 -8482.5446 -8482.5446 293.75541 293.75541 23507.993 23507.993 -3316.6012 -3316.6012 10000 -8407.7382 -8407.7382 -8481.8503 -8481.8503 286.82135 286.82135 23527.576 23527.576 -5264.1054 -5264.1054 Loop time of 12.9003 on 1 procs for 1000 steps with 2000 atoms Performance: 6.698 ns/day, 3.583 hours/ns, 77.518 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.68 | 12.68 | 12.68 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042787 | 0.042787 | 0.042787 | 0.0 | 0.33 Output | 8.7641e-05 | 8.7641e-05 | 8.7641e-05 | 0.0 | 0.00 Modify | 0.15408 | 0.15408 | 0.15408 | 0.0 | 1.19 Other | | 0.02316 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335984.0 ave 335984 max 335984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335984 Ave neighs/atom = 167.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.833198307646, Press = 12.936408356367 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8407.7382 -8407.7382 -8481.8503 -8481.8503 286.82135 286.82135 23527.576 23527.576 -5264.1054 -5264.1054 11000 -8408.5777 -8408.5777 -8484.6246 -8484.6246 294.30943 294.30943 23489.188 23489.188 -1346.6567 -1346.6567 Loop time of 12.8457 on 1 procs for 1000 steps with 2000 atoms Performance: 6.726 ns/day, 3.568 hours/ns, 77.847 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.626 | 12.626 | 12.626 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042664 | 0.042664 | 0.042664 | 0.0 | 0.33 Output | 5.9584e-05 | 5.9584e-05 | 5.9584e-05 | 0.0 | 0.00 Modify | 0.15383 | 0.15383 | 0.15383 | 0.0 | 1.20 Other | | 0.02273 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335982.0 ave 335982 max 335982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335982 Ave neighs/atom = 167.99100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.927713275944, Press = 3.20159739921723 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8408.5777 -8408.5777 -8484.6246 -8484.6246 294.30943 294.30943 23489.188 23489.188 -1346.6567 -1346.6567 12000 -8409.8218 -8409.8218 -8483.87 -8483.87 286.57426 286.57426 23502.563 23502.563 -2768.9618 -2768.9618 Loop time of 12.9146 on 1 procs for 1000 steps with 2000 atoms Performance: 6.690 ns/day, 3.587 hours/ns, 77.432 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.692 | 12.692 | 12.692 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043112 | 0.043112 | 0.043112 | 0.0 | 0.33 Output | 6.4019e-05 | 6.4019e-05 | 6.4019e-05 | 0.0 | 0.00 Modify | 0.156 | 0.156 | 0.156 | 0.0 | 1.21 Other | | 0.02309 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335990.0 ave 335990 max 335990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335990 Ave neighs/atom = 167.99500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.62348230293, Press = 7.17862889130077 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8409.8218 -8409.8218 -8483.87 -8483.87 286.57426 286.57426 23502.563 23502.563 -2768.9618 -2768.9618 13000 -8409.3168 -8409.3168 -8484.4551 -8484.4551 290.7931 290.7931 23485.882 23485.882 -1044.9309 -1044.9309 Loop time of 12.8282 on 1 procs for 1000 steps with 2000 atoms Performance: 6.735 ns/day, 3.563 hours/ns, 77.953 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.609 | 12.609 | 12.609 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042688 | 0.042688 | 0.042688 | 0.0 | 0.33 Output | 6.4498e-05 | 6.4498e-05 | 6.4498e-05 | 0.0 | 0.00 Modify | 0.15348 | 0.15348 | 0.15348 | 0.0 | 1.20 Other | | 0.02253 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335986.0 ave 335986 max 335986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335986 Ave neighs/atom = 167.99300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.807241159027, Press = 9.7642712446317 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8409.3168 -8409.3168 -8484.4551 -8484.4551 290.7931 290.7931 23485.882 23485.882 -1044.9309 -1044.9309 14000 -8406.9493 -8406.9493 -8483.0822 -8483.0822 294.64205 294.64205 23436.262 23436.262 4449.5698 4449.5698 Loop time of 13.0496 on 1 procs for 1000 steps with 2000 atoms Performance: 6.621 ns/day, 3.625 hours/ns, 76.631 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.824 | 12.824 | 12.824 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043837 | 0.043837 | 0.043837 | 0.0 | 0.34 Output | 9.4286e-05 | 9.4286e-05 | 9.4286e-05 | 0.0 | 0.00 Modify | 0.15815 | 0.15815 | 0.15815 | 0.0 | 1.21 Other | | 0.02382 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335994.0 ave 335994 max 335994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335994 Ave neighs/atom = 167.99700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.751830098979, Press = 6.35623666142701 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8406.9493 -8406.9493 -8483.0822 -8483.0822 294.64205 294.64205 23436.262 23436.262 4449.5698 4449.5698 15000 -8409.4334 -8409.4334 -8485.7354 -8485.7354 295.29632 295.29632 23464.1 23464.1 1830.8856 1830.8856 Loop time of 12.941 on 1 procs for 1000 steps with 2000 atoms Performance: 6.676 ns/day, 3.595 hours/ns, 77.274 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.718 | 12.718 | 12.718 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043478 | 0.043478 | 0.043478 | 0.0 | 0.34 Output | 6.0258e-05 | 6.0258e-05 | 6.0258e-05 | 0.0 | 0.00 Modify | 0.1565 | 0.1565 | 0.1565 | 0.0 | 1.21 Other | | 0.02306 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335988.0 ave 335988 max 335988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335988 Ave neighs/atom = 167.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.757273905627, Press = 3.74563811136173 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8409.4334 -8409.4334 -8485.7354 -8485.7354 295.29632 295.29632 23464.1 23464.1 1830.8856 1830.8856 16000 -8405.9949 -8405.9949 -8480.8488 -8480.8488 289.69225 289.69225 23453.495 23453.495 2433.0555 2433.0555 Loop time of 13.0813 on 1 procs for 1000 steps with 2000 atoms Performance: 6.605 ns/day, 3.634 hours/ns, 76.445 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.856 | 12.856 | 12.856 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043676 | 0.043676 | 0.043676 | 0.0 | 0.33 Output | 6.2028e-05 | 6.2028e-05 | 6.2028e-05 | 0.0 | 0.00 Modify | 0.15873 | 0.15873 | 0.15873 | 0.0 | 1.21 Other | | 0.02327 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335988.0 ave 335988 max 335988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335988 Ave neighs/atom = 167.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.923687035223, Press = 2.8859950199075 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8405.9949 -8405.9949 -8480.8488 -8480.8488 289.69225 289.69225 23453.495 23453.495 2433.0555 2433.0555 17000 -8409.2555 -8409.2555 -8484.3719 -8484.3719 290.70819 290.70819 23462.934 23462.934 974.7926 974.7926 Loop time of 12.9969 on 1 procs for 1000 steps with 2000 atoms Performance: 6.648 ns/day, 3.610 hours/ns, 76.941 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.772 | 12.772 | 12.772 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043407 | 0.043407 | 0.043407 | 0.0 | 0.33 Output | 6.1073e-05 | 6.1073e-05 | 6.1073e-05 | 0.0 | 0.00 Modify | 0.15802 | 0.15802 | 0.15802 | 0.0 | 1.22 Other | | 0.02327 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335986.0 ave 335986 max 335986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335986 Ave neighs/atom = 167.99300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.106302196701, Press = 3.95994673672497 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8409.2555 -8409.2555 -8484.3719 -8484.3719 290.70819 290.70819 23462.934 23462.934 974.7926 974.7926 18000 -8407.3007 -8407.3007 -8481.2483 -8481.2483 286.18515 286.18515 23486.837 23486.837 -631.41093 -631.41093 Loop time of 13.1265 on 1 procs for 1000 steps with 2000 atoms Performance: 6.582 ns/day, 3.646 hours/ns, 76.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.897 | 12.897 | 12.897 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044395 | 0.044395 | 0.044395 | 0.0 | 0.34 Output | 6.24e-05 | 6.24e-05 | 6.24e-05 | 0.0 | 0.00 Modify | 0.16059 | 0.16059 | 0.16059 | 0.0 | 1.22 Other | | 0.02418 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335992.0 ave 335992 max 335992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335992 Ave neighs/atom = 167.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.38495977117, Press = 0.101415077071429 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8407.3007 -8407.3007 -8481.2483 -8481.2483 286.18515 286.18515 23486.837 23486.837 -631.41093 -631.41093 19000 -8406.4 -8406.4 -8482.4798 -8482.4798 294.43653 294.43653 23476.639 23476.639 -2.5523991 -2.5523991 Loop time of 12.8601 on 1 procs for 1000 steps with 2000 atoms Performance: 6.718 ns/day, 3.572 hours/ns, 77.760 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.639 | 12.639 | 12.639 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042891 | 0.042891 | 0.042891 | 0.0 | 0.33 Output | 8.9265e-05 | 8.9265e-05 | 8.9265e-05 | 0.0 | 0.00 Modify | 0.15493 | 0.15493 | 0.15493 | 0.0 | 1.20 Other | | 0.0234 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335980.0 ave 335980 max 335980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335980 Ave neighs/atom = 167.99000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.535769395384, Press = 1.44521372975779 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8406.4 -8406.4 -8482.4798 -8482.4798 294.43653 294.43653 23476.639 23476.639 -2.5523991 -2.5523991 20000 -8409.7712 -8409.7712 -8485.8018 -8485.8018 294.24624 294.24624 23480.849 23480.849 -149.84565 -149.84565 Loop time of 12.9592 on 1 procs for 1000 steps with 2000 atoms Performance: 6.667 ns/day, 3.600 hours/ns, 77.166 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.735 | 12.735 | 12.735 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043225 | 0.043225 | 0.043225 | 0.0 | 0.33 Output | 6.3053e-05 | 6.3053e-05 | 6.3053e-05 | 0.0 | 0.00 Modify | 0.15744 | 0.15744 | 0.15744 | 0.0 | 1.21 Other | | 0.02331 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335988.0 ave 335988 max 335988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335988 Ave neighs/atom = 167.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.584631910716, Press = 4.35339091427392 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8409.7712 -8409.7712 -8485.8018 -8485.8018 294.24624 294.24624 23480.849 23480.849 -149.84565 -149.84565 21000 -8408.9522 -8408.9522 -8484.4093 -8484.4093 292.02655 292.02655 23476.353 23476.353 -178.40552 -178.40552 Loop time of 13.0822 on 1 procs for 1000 steps with 2000 atoms Performance: 6.604 ns/day, 3.634 hours/ns, 76.440 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.857 | 12.857 | 12.857 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043571 | 0.043571 | 0.043571 | 0.0 | 0.33 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Modify | 0.15857 | 0.15857 | 0.15857 | 0.0 | 1.21 Other | | 0.02331 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335990.0 ave 335990 max 335990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335990 Ave neighs/atom = 167.99500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.55303814306, Press = 6.28432676924762 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8408.9522 -8408.9522 -8484.4093 -8484.4093 292.02655 292.02655 23476.353 23476.353 -178.40552 -178.40552 22000 -8406.5348 -8406.5348 -8482.8841 -8482.8841 295.47961 295.47961 23480.315 23480.315 322.71047 322.71047 Loop time of 13.1518 on 1 procs for 1000 steps with 2000 atoms Performance: 6.569 ns/day, 3.653 hours/ns, 76.035 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.921 | 12.921 | 12.921 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04446 | 0.04446 | 0.04446 | 0.0 | 0.34 Output | 6.2871e-05 | 6.2871e-05 | 6.2871e-05 | 0.0 | 0.00 Modify | 0.16163 | 0.16163 | 0.16163 | 0.0 | 1.23 Other | | 0.02416 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335978.0 ave 335978 max 335978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335978 Ave neighs/atom = 167.98900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.43198639935, Press = 3.94881572163876 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8406.5348 -8406.5348 -8482.8841 -8482.8841 295.47961 295.47961 23480.315 23480.315 322.71047 322.71047 23000 -8408.7951 -8408.7951 -8484.5667 -8484.5667 293.24388 293.24388 23486.076 23486.076 -1095.287 -1095.287 Loop time of 12.8846 on 1 procs for 1000 steps with 2000 atoms Performance: 6.706 ns/day, 3.579 hours/ns, 77.612 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.664 | 12.664 | 12.664 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042822 | 0.042822 | 0.042822 | 0.0 | 0.33 Output | 6.0318e-05 | 6.0318e-05 | 6.0318e-05 | 0.0 | 0.00 Modify | 0.15482 | 0.15482 | 0.15482 | 0.0 | 1.20 Other | | 0.02268 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335996.0 ave 335996 max 335996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335996 Ave neighs/atom = 167.99800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.455263718343, Press = 3.23183860009057 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8408.7951 -8408.7951 -8484.5667 -8484.5667 293.24388 293.24388 23486.076 23486.076 -1095.287 -1095.287 24000 -8407.8617 -8407.8617 -8484.2659 -8484.2659 295.69242 295.69242 23493.931 23493.931 -1419.3336 -1419.3336 Loop time of 13.3049 on 1 procs for 1000 steps with 2000 atoms Performance: 6.494 ns/day, 3.696 hours/ns, 75.160 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.074 | 13.074 | 13.074 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044453 | 0.044453 | 0.044453 | 0.0 | 0.33 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.00 Modify | 0.16235 | 0.16235 | 0.16235 | 0.0 | 1.22 Other | | 0.02397 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335984.0 ave 335984 max 335984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335984 Ave neighs/atom = 167.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.45006901195, Press = 2.79174025408885 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8407.8617 -8407.8617 -8484.2659 -8484.2659 295.69242 295.69242 23493.931 23493.931 -1419.3336 -1419.3336 25000 -8409.4324 -8409.4324 -8484.4229 -8484.4229 290.22099 290.22099 23472.425 23472.425 249.12632 249.12632 Loop time of 12.9528 on 1 procs for 1000 steps with 2000 atoms Performance: 6.670 ns/day, 3.598 hours/ns, 77.203 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.732 | 12.732 | 12.732 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042294 | 0.042294 | 0.042294 | 0.0 | 0.33 Output | 0.00051052 | 0.00051052 | 0.00051052 | 0.0 | 0.00 Modify | 0.15421 | 0.15421 | 0.15421 | 0.0 | 1.19 Other | | 0.02339 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335990.0 ave 335990 max 335990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335990 Ave neighs/atom = 167.99500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.559875059489, Press = 6.8297930491248 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8409.4324 -8409.4324 -8484.4229 -8484.4229 290.22099 290.22099 23472.425 23472.425 249.12632 249.12632 26000 -8410.1168 -8410.1168 -8484.768 -8484.768 288.90778 288.90778 23444.159 23444.159 3196.2631 3196.2631 Loop time of 12.7142 on 1 procs for 1000 steps with 2000 atoms Performance: 6.796 ns/day, 3.532 hours/ns, 78.652 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.503 | 12.503 | 12.503 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040949 | 0.040949 | 0.040949 | 0.0 | 0.32 Output | 8.9326e-05 | 8.9326e-05 | 8.9326e-05 | 0.0 | 0.00 Modify | 0.14821 | 0.14821 | 0.14821 | 0.0 | 1.17 Other | | 0.02152 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335988.0 ave 335988 max 335988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335988 Ave neighs/atom = 167.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.610238960275, Press = 5.67724500411447 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8410.1168 -8410.1168 -8484.768 -8484.768 288.90778 288.90778 23444.159 23444.159 3196.2631 3196.2631 27000 -8406.0381 -8406.0381 -8480.9505 -8480.9505 289.91881 289.91881 23458.758 23458.758 1554.2689 1554.2689 Loop time of 12.65 on 1 procs for 1000 steps with 2000 atoms Performance: 6.830 ns/day, 3.514 hours/ns, 79.051 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.439 | 12.439 | 12.439 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041136 | 0.041136 | 0.041136 | 0.0 | 0.33 Output | 8.7771e-05 | 8.7771e-05 | 8.7771e-05 | 0.0 | 0.00 Modify | 0.14814 | 0.14814 | 0.14814 | 0.0 | 1.17 Other | | 0.02166 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335988.0 ave 335988 max 335988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335988 Ave neighs/atom = 167.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.616847758817, Press = 1.74861221730318 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8406.0381 -8406.0381 -8480.9505 -8480.9505 289.91881 289.91881 23458.758 23458.758 1554.2689 1554.2689 28000 -8406.0516 -8406.0516 -8481.4534 -8481.4534 291.81267 291.81267 23459.601 23459.601 1326.0456 1326.0456 Loop time of 12.566 on 1 procs for 1000 steps with 2000 atoms Performance: 6.876 ns/day, 3.491 hours/ns, 79.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.359 | 12.359 | 12.359 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040502 | 0.040502 | 0.040502 | 0.0 | 0.32 Output | 8.8123e-05 | 8.8123e-05 | 8.8123e-05 | 0.0 | 0.00 Modify | 0.14535 | 0.14535 | 0.14535 | 0.0 | 1.16 Other | | 0.02117 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335980.0 ave 335980 max 335980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335980 Ave neighs/atom = 167.99000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.643025280233, Press = 2.88900188472914 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8406.0516 -8406.0516 -8481.4534 -8481.4534 291.81267 291.81267 23459.601 23459.601 1326.0456 1326.0456 29000 -8408.2425 -8408.2425 -8484.3034 -8484.3034 294.36371 294.36371 23480.494 23480.494 -548.71554 -548.71554 Loop time of 12.6795 on 1 procs for 1000 steps with 2000 atoms Performance: 6.814 ns/day, 3.522 hours/ns, 78.868 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.47 | 12.47 | 12.47 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040875 | 0.040875 | 0.040875 | 0.0 | 0.32 Output | 5.9707e-05 | 5.9707e-05 | 5.9707e-05 | 0.0 | 0.00 Modify | 0.14711 | 0.14711 | 0.14711 | 0.0 | 1.16 Other | | 0.02136 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335984.0 ave 335984 max 335984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335984 Ave neighs/atom = 167.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.792590048419, Press = 3.03193459430125 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8408.2425 -8408.2425 -8484.3034 -8484.3034 294.36371 294.36371 23480.494 23480.494 -548.71554 -548.71554 30000 -8407.2471 -8407.2471 -8483.1189 -8483.1189 293.63158 293.63158 23479.359 23479.359 -93.265377 -93.265377 Loop time of 12.5753 on 1 procs for 1000 steps with 2000 atoms Performance: 6.871 ns/day, 3.493 hours/ns, 79.521 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.368 | 12.368 | 12.368 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04052 | 0.04052 | 0.04052 | 0.0 | 0.32 Output | 9.3748e-05 | 9.3748e-05 | 9.3748e-05 | 0.0 | 0.00 Modify | 0.14574 | 0.14574 | 0.14574 | 0.0 | 1.16 Other | | 0.02108 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335996.0 ave 335996 max 335996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335996 Ave neighs/atom = 167.99800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.794675152989, Press = 6.43717315876361 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8407.2471 -8407.2471 -8483.1189 -8483.1189 293.63158 293.63158 23479.359 23479.359 -93.265377 -93.265377 31000 -8407.6226 -8407.6226 -8481.71 -8481.71 286.72598 286.72598 23477.888 23477.888 43.75918 43.75918 Loop time of 12.5253 on 1 procs for 1000 steps with 2000 atoms Performance: 6.898 ns/day, 3.479 hours/ns, 79.838 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.32 | 12.32 | 12.32 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040235 | 0.040235 | 0.040235 | 0.0 | 0.32 Output | 6.0008e-05 | 6.0008e-05 | 6.0008e-05 | 0.0 | 0.00 Modify | 0.14417 | 0.14417 | 0.14417 | 0.0 | 1.15 Other | | 0.02084 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335992.0 ave 335992 max 335992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335992 Ave neighs/atom = 167.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.765493533746, Press = 3.73652239661441 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8407.6226 -8407.6226 -8481.71 -8481.71 286.72598 286.72598 23477.888 23477.888 43.75918 43.75918 32000 -8405.8631 -8405.8631 -8482.3686 -8482.3686 296.08408 296.08408 23455.787 23455.787 2378.8282 2378.8282 Loop time of 12.5562 on 1 procs for 1000 steps with 2000 atoms Performance: 6.881 ns/day, 3.488 hours/ns, 79.642 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.35 | 12.35 | 12.35 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040371 | 0.040371 | 0.040371 | 0.0 | 0.32 Output | 0.00010195 | 0.00010195 | 0.00010195 | 0.0 | 0.00 Modify | 0.14513 | 0.14513 | 0.14513 | 0.0 | 1.16 Other | | 0.02105 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335984.0 ave 335984 max 335984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335984 Ave neighs/atom = 167.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.71463766871, Press = 1.47279046461129 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8405.8631 -8405.8631 -8482.3686 -8482.3686 296.08408 296.08408 23455.787 23455.787 2378.8282 2378.8282 33000 -8410.3347 -8410.3347 -8484.8414 -8484.8414 288.34851 288.34851 23462.562 23462.562 1870.1533 1870.1533 Loop time of 12.5224 on 1 procs for 1000 steps with 2000 atoms Performance: 6.900 ns/day, 3.478 hours/ns, 79.857 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.317 | 12.317 | 12.317 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040282 | 0.040282 | 0.040282 | 0.0 | 0.32 Output | 5.9921e-05 | 5.9921e-05 | 5.9921e-05 | 0.0 | 0.00 Modify | 0.14367 | 0.14367 | 0.14367 | 0.0 | 1.15 Other | | 0.0209 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335992.0 ave 335992 max 335992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335992 Ave neighs/atom = 167.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.715872411373, Press = 1.74002918639348 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8410.3347 -8410.3347 -8484.8414 -8484.8414 288.34851 288.34851 23462.562 23462.562 1870.1533 1870.1533 34000 -8407.2818 -8407.2818 -8482.4691 -8482.4691 290.98252 290.98252 23477.762 23477.762 193.81403 193.81403 Loop time of 12.6458 on 1 procs for 1000 steps with 2000 atoms Performance: 6.832 ns/day, 3.513 hours/ns, 79.078 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.436 | 12.436 | 12.436 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041056 | 0.041056 | 0.041056 | 0.0 | 0.32 Output | 6.3334e-05 | 6.3334e-05 | 6.3334e-05 | 0.0 | 0.00 Modify | 0.14732 | 0.14732 | 0.14732 | 0.0 | 1.16 Other | | 0.02138 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335998.0 ave 335998 max 335998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335998 Ave neighs/atom = 167.99900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.725544671488, Press = 1.87578376738562 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8407.2818 -8407.2818 -8482.4691 -8482.4691 290.98252 290.98252 23477.762 23477.762 193.81403 193.81403 35000 -8407.1556 -8407.1556 -8483.8026 -8483.8026 296.63186 296.63186 23440.654 23440.654 3814.931 3814.931 Loop time of 12.6987 on 1 procs for 1000 steps with 2000 atoms Performance: 6.804 ns/day, 3.527 hours/ns, 78.748 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.487 | 12.487 | 12.487 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041211 | 0.041211 | 0.041211 | 0.0 | 0.32 Output | 7.659e-05 | 7.659e-05 | 7.659e-05 | 0.0 | 0.00 Modify | 0.14874 | 0.14874 | 0.14874 | 0.0 | 1.17 Other | | 0.02154 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335978.0 ave 335978 max 335978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335978 Ave neighs/atom = 167.98900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842600992691, Press = 1.9809965428765 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8407.1556 -8407.1556 -8483.8026 -8483.8026 296.63186 296.63186 23440.654 23440.654 3814.931 3814.931 36000 -8408.5314 -8408.5314 -8483.1469 -8483.1469 288.7697 288.7697 23441.757 23441.757 3068.3407 3068.3407 Loop time of 12.6752 on 1 procs for 1000 steps with 2000 atoms Performance: 6.816 ns/day, 3.521 hours/ns, 78.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.465 | 12.465 | 12.465 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041235 | 0.041235 | 0.041235 | 0.0 | 0.33 Output | 9.4229e-05 | 9.4229e-05 | 9.4229e-05 | 0.0 | 0.00 Modify | 0.14792 | 0.14792 | 0.14792 | 0.0 | 1.17 Other | | 0.02143 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335986.0 ave 335986 max 335986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335986 Ave neighs/atom = 167.99300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823450562572, Press = 0.855606307933884 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8408.5314 -8408.5314 -8483.1469 -8483.1469 288.7697 288.7697 23441.757 23441.757 3068.3407 3068.3407 37000 -8409.7147 -8409.7147 -8484.4922 -8484.4922 289.39659 289.39659 23457.022 23457.022 1856.1061 1856.1061 Loop time of 12.578 on 1 procs for 1000 steps with 2000 atoms Performance: 6.869 ns/day, 3.494 hours/ns, 79.504 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.371 | 12.371 | 12.371 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040645 | 0.040645 | 0.040645 | 0.0 | 0.32 Output | 8.586e-05 | 8.586e-05 | 8.586e-05 | 0.0 | 0.00 Modify | 0.1453 | 0.1453 | 0.1453 | 0.0 | 1.16 Other | | 0.02107 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335992.0 ave 335992 max 335992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335992 Ave neighs/atom = 167.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.806356751928, Press = 1.40803165458265 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8409.7147 -8409.7147 -8484.4922 -8484.4922 289.39659 289.39659 23457.022 23457.022 1856.1061 1856.1061 38000 -8406.8417 -8406.8417 -8483.2583 -8483.2583 295.74012 295.74012 23480.942 23480.942 25.790373 25.790373 Loop time of 12.5463 on 1 procs for 1000 steps with 2000 atoms Performance: 6.887 ns/day, 3.485 hours/ns, 79.705 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.339 | 12.339 | 12.339 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040611 | 0.040611 | 0.040611 | 0.0 | 0.32 Output | 5.9829e-05 | 5.9829e-05 | 5.9829e-05 | 0.0 | 0.00 Modify | 0.14525 | 0.14525 | 0.14525 | 0.0 | 1.16 Other | | 0.02105 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335992.0 ave 335992 max 335992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335992 Ave neighs/atom = 167.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.753244749627, Press = 0.552793818803547 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8406.8417 -8406.8417 -8483.2583 -8483.2583 295.74012 295.74012 23480.942 23480.942 25.790373 25.790373 39000 -8406.383 -8406.383 -8484.6625 -8484.6625 302.95003 302.95003 23482.857 23482.857 -449.71277 -449.71277 Loop time of 12.4599 on 1 procs for 1000 steps with 2000 atoms Performance: 6.934 ns/day, 3.461 hours/ns, 80.258 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.256 | 12.256 | 12.256 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040193 | 0.040193 | 0.040193 | 0.0 | 0.32 Output | 6.0309e-05 | 6.0309e-05 | 6.0309e-05 | 0.0 | 0.00 Modify | 0.1429 | 0.1429 | 0.1429 | 0.0 | 1.15 Other | | 0.02087 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335992.0 ave 335992 max 335992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335992 Ave neighs/atom = 167.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.693581640216, Press = 1.51230584097944 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8406.383 -8406.383 -8484.6625 -8484.6625 302.95003 302.95003 23482.857 23482.857 -449.71277 -449.71277 40000 -8409.9575 -8409.9575 -8486.0122 -8486.0122 294.33936 294.33936 23473.725 23473.725 796.1499 796.1499 Loop time of 12.5687 on 1 procs for 1000 steps with 2000 atoms Performance: 6.874 ns/day, 3.491 hours/ns, 79.563 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.362 | 12.362 | 12.362 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040395 | 0.040395 | 0.040395 | 0.0 | 0.32 Output | 5.9181e-05 | 5.9181e-05 | 5.9181e-05 | 0.0 | 0.00 Modify | 0.14536 | 0.14536 | 0.14536 | 0.0 | 1.16 Other | | 0.02108 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335984.0 ave 335984 max 335984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335984 Ave neighs/atom = 167.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.65268564981, Press = 0.762116052039642 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8409.9575 -8409.9575 -8486.0122 -8486.0122 294.33936 294.33936 23473.725 23473.725 796.1499 796.1499 41000 -8406.3175 -8406.3175 -8483.6553 -8483.6553 299.30552 299.30552 23468.713 23468.713 1115.6396 1115.6396 Loop time of 12.5354 on 1 procs for 1000 steps with 2000 atoms Performance: 6.892 ns/day, 3.482 hours/ns, 79.774 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.328 | 12.328 | 12.328 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040622 | 0.040622 | 0.040622 | 0.0 | 0.32 Output | 9.3614e-05 | 9.3614e-05 | 9.3614e-05 | 0.0 | 0.00 Modify | 0.14516 | 0.14516 | 0.14516 | 0.0 | 1.16 Other | | 0.02108 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335996.0 ave 335996 max 335996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335996 Ave neighs/atom = 167.99800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.588315127429, Press = 2.34320798628678 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8406.3175 -8406.3175 -8483.6553 -8483.6553 299.30552 299.30552 23468.713 23468.713 1115.6396 1115.6396 42000 -8409.0988 -8409.0988 -8483.644 -8483.644 288.49754 288.49754 23467.595 23467.595 766.26413 766.26413 Loop time of 12.435 on 1 procs for 1000 steps with 2000 atoms Performance: 6.948 ns/day, 3.454 hours/ns, 80.418 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.233 | 12.233 | 12.233 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039905 | 0.039905 | 0.039905 | 0.0 | 0.32 Output | 5.9438e-05 | 5.9438e-05 | 5.9438e-05 | 0.0 | 0.00 Modify | 0.14189 | 0.14189 | 0.14189 | 0.0 | 1.14 Other | | 0.02063 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335996.0 ave 335996 max 335996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335996 Ave neighs/atom = 167.99800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.591509694535, Press = 2.79322846136102 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8409.0988 -8409.0988 -8483.644 -8483.644 288.49754 288.49754 23467.595 23467.595 766.26413 766.26413 43000 -8404.3582 -8404.3582 -8480.9514 -8480.9514 296.42374 296.42374 23477.141 23477.141 85.316734 85.316734 Loop time of 12.4468 on 1 procs for 1000 steps with 2000 atoms Performance: 6.942 ns/day, 3.457 hours/ns, 80.342 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.244 | 12.244 | 12.244 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039974 | 0.039974 | 0.039974 | 0.0 | 0.32 Output | 6.622e-05 | 6.622e-05 | 6.622e-05 | 0.0 | 0.00 Modify | 0.14232 | 0.14232 | 0.14232 | 0.0 | 1.14 Other | | 0.02077 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335992.0 ave 335992 max 335992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335992 Ave neighs/atom = 167.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.617735139991, Press = 0.524235507907821 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8404.3582 -8404.3582 -8480.9514 -8480.9514 296.42374 296.42374 23477.141 23477.141 85.316734 85.316734 44000 -8408.988 -8408.988 -8484.7373 -8484.7373 293.15763 293.15763 23456.656 23456.656 2380.6635 2380.6635 Loop time of 12.4197 on 1 procs for 1000 steps with 2000 atoms Performance: 6.957 ns/day, 3.450 hours/ns, 80.518 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.217 | 12.217 | 12.217 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039916 | 0.039916 | 0.039916 | 0.0 | 0.32 Output | 5.9634e-05 | 5.9634e-05 | 5.9634e-05 | 0.0 | 0.00 Modify | 0.14219 | 0.14219 | 0.14219 | 0.0 | 1.14 Other | | 0.02066 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335978.0 ave 335978 max 335978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335978 Ave neighs/atom = 167.98900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.696359090534, Press = -0.0869834290607697 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8408.988 -8408.988 -8484.7373 -8484.7373 293.15763 293.15763 23456.656 23456.656 2380.6635 2380.6635 45000 -8409.3013 -8409.3013 -8484.852 -8484.852 292.38933 292.38933 23466.067 23466.067 1349.3712 1349.3712 Loop time of 12.4354 on 1 procs for 1000 steps with 2000 atoms Performance: 6.948 ns/day, 3.454 hours/ns, 80.415 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.232 | 12.232 | 12.232 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040107 | 0.040107 | 0.040107 | 0.0 | 0.32 Output | 5.9773e-05 | 5.9773e-05 | 5.9773e-05 | 0.0 | 0.00 Modify | 0.1422 | 0.1422 | 0.1422 | 0.0 | 1.14 Other | | 0.02072 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335992.0 ave 335992 max 335992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335992 Ave neighs/atom = 167.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.744522390692, Press = 0.535599281132696 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8409.3013 -8409.3013 -8484.852 -8484.852 292.38933 292.38933 23466.067 23466.067 1349.3712 1349.3712 46000 -8407.3774 -8407.3774 -8485.3426 -8485.3426 301.73344 301.73344 23465.094 23465.094 1245.8976 1245.8976 Loop time of 12.4507 on 1 procs for 1000 steps with 2000 atoms Performance: 6.939 ns/day, 3.459 hours/ns, 80.317 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.247 | 12.247 | 12.247 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039975 | 0.039975 | 0.039975 | 0.0 | 0.32 Output | 0.00010543 | 0.00010543 | 0.00010543 | 0.0 | 0.00 Modify | 0.14265 | 0.14265 | 0.14265 | 0.0 | 1.15 Other | | 0.02071 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335992.0 ave 335992 max 335992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335992 Ave neighs/atom = 167.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.710850078349, Press = 0.229588352884967 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8407.3774 -8407.3774 -8485.3426 -8485.3426 301.73344 301.73344 23465.094 23465.094 1245.8976 1245.8976 47000 -8412.2664 -8412.2664 -8486.0689 -8486.0689 285.62313 285.62313 23467.779 23467.779 237.2882 237.2882 Loop time of 12.4409 on 1 procs for 1000 steps with 2000 atoms Performance: 6.945 ns/day, 3.456 hours/ns, 80.380 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.238 | 12.238 | 12.238 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039949 | 0.039949 | 0.039949 | 0.0 | 0.32 Output | 6.0009e-05 | 6.0009e-05 | 6.0009e-05 | 0.0 | 0.00 Modify | 0.14182 | 0.14182 | 0.14182 | 0.0 | 1.14 Other | | 0.02088 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335992.0 ave 335992 max 335992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335992 Ave neighs/atom = 167.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.670473365922, Press = -0.692162875422721 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8412.2664 -8412.2664 -8486.0689 -8486.0689 285.62313 285.62313 23467.779 23467.779 237.2882 237.2882 48000 -8407.1846 -8407.1846 -8485.2517 -8485.2517 302.12787 302.12787 23457.928 23457.928 1815.7485 1815.7485 Loop time of 12.4205 on 1 procs for 1000 steps with 2000 atoms Performance: 6.956 ns/day, 3.450 hours/ns, 80.512 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.219 | 12.219 | 12.219 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039779 | 0.039779 | 0.039779 | 0.0 | 0.32 Output | 6.0366e-05 | 6.0366e-05 | 6.0366e-05 | 0.0 | 0.00 Modify | 0.1411 | 0.1411 | 0.1411 | 0.0 | 1.14 Other | | 0.02056 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000.0 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.666791325354, Press = -0.668815780038036 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8407.1846 -8407.1846 -8485.2517 -8485.2517 302.12787 302.12787 23457.928 23457.928 1815.7485 1815.7485 49000 -8408.9049 -8408.9049 -8483.294 -8483.294 287.89333 287.89333 23457.838 23457.838 1264.1399 1264.1399 Loop time of 12.4431 on 1 procs for 1000 steps with 2000 atoms Performance: 6.944 ns/day, 3.456 hours/ns, 80.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.24 | 12.24 | 12.24 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039919 | 0.039919 | 0.039919 | 0.0 | 0.32 Output | 6.0877e-05 | 6.0877e-05 | 6.0877e-05 | 0.0 | 0.00 Modify | 0.14211 | 0.14211 | 0.14211 | 0.0 | 1.14 Other | | 0.02073 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335990.0 ave 335990 max 335990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335990 Ave neighs/atom = 167.99500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.700367878369, Press = -1.45289618380504 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8408.9049 -8408.9049 -8483.294 -8483.294 287.89333 287.89333 23457.838 23457.838 1264.1399 1264.1399 50000 -8404.8206 -8404.8206 -8483.509 -8483.509 304.53233 304.53233 23447.843 23447.843 2377.8682 2377.8682 Loop time of 12.4441 on 1 procs for 1000 steps with 2000 atoms Performance: 6.943 ns/day, 3.457 hours/ns, 80.360 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.241 | 12.241 | 12.241 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040031 | 0.040031 | 0.040031 | 0.0 | 0.32 Output | 5.9935e-05 | 5.9935e-05 | 5.9935e-05 | 0.0 | 0.00 Modify | 0.14201 | 0.14201 | 0.14201 | 0.0 | 1.14 Other | | 0.02073 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335988.0 ave 335988 max 335988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335988 Ave neighs/atom = 167.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.759262025849, Press = -0.844392519027423 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8404.8206 -8404.8206 -8483.509 -8483.509 304.53233 304.53233 23447.843 23447.843 2377.8682 2377.8682 51000 -8410.1814 -8410.1814 -8482.6688 -8482.6688 280.53366 280.53366 23483.62 23483.62 -764.79632 -764.79632 Loop time of 12.437 on 1 procs for 1000 steps with 2000 atoms Performance: 6.947 ns/day, 3.455 hours/ns, 80.405 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.234 | 12.234 | 12.234 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040147 | 0.040147 | 0.040147 | 0.0 | 0.32 Output | 8.8366e-05 | 8.8366e-05 | 8.8366e-05 | 0.0 | 0.00 Modify | 0.14176 | 0.14176 | 0.14176 | 0.0 | 1.14 Other | | 0.02062 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335984.0 ave 335984 max 335984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335984 Ave neighs/atom = 167.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.769215020972, Press = -0.431296303821025 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8410.1814 -8410.1814 -8482.6688 -8482.6688 280.53366 280.53366 23483.62 23483.62 -764.79632 -764.79632 52000 -8407.2593 -8407.2593 -8483.566 -8483.566 295.31495 295.31495 23477.53 23477.53 458.74254 458.74254 Loop time of 12.4511 on 1 procs for 1000 steps with 2000 atoms Performance: 6.939 ns/day, 3.459 hours/ns, 80.314 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.248 | 12.248 | 12.248 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039952 | 0.039952 | 0.039952 | 0.0 | 0.32 Output | 5.8099e-05 | 5.8099e-05 | 5.8099e-05 | 0.0 | 0.00 Modify | 0.14206 | 0.14206 | 0.14206 | 0.0 | 1.14 Other | | 0.02076 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335984.0 ave 335984 max 335984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335984 Ave neighs/atom = 167.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760726081808, Press = -0.00369640888182223 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8407.2593 -8407.2593 -8483.566 -8483.566 295.31495 295.31495 23477.53 23477.53 458.74254 458.74254 53000 -8409.5377 -8409.5377 -8484.8077 -8484.8077 291.30256 291.30256 23464.672 23464.672 1537.5185 1537.5185 Loop time of 12.474 on 1 procs for 1000 steps with 2000 atoms Performance: 6.926 ns/day, 3.465 hours/ns, 80.167 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.271 | 12.271 | 12.271 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04003 | 0.04003 | 0.04003 | 0.0 | 0.32 Output | 5.9728e-05 | 5.9728e-05 | 5.9728e-05 | 0.0 | 0.00 Modify | 0.14242 | 0.14242 | 0.14242 | 0.0 | 1.14 Other | | 0.0208 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335986.0 ave 335986 max 335986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335986 Ave neighs/atom = 167.99300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.770049482244, Press = -0.027482973984773 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8409.5377 -8409.5377 -8484.8077 -8484.8077 291.30256 291.30256 23464.672 23464.672 1537.5185 1537.5185 54000 -8406.7171 -8406.7171 -8482.0491 -8482.0491 291.54273 291.54273 23471.829 23471.829 466.63519 466.63519 Loop time of 12.4543 on 1 procs for 1000 steps with 2000 atoms Performance: 6.937 ns/day, 3.460 hours/ns, 80.294 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.251 | 12.251 | 12.251 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040124 | 0.040124 | 0.040124 | 0.0 | 0.32 Output | 6.2134e-05 | 6.2134e-05 | 6.2134e-05 | 0.0 | 0.00 Modify | 0.1423 | 0.1423 | 0.1423 | 0.0 | 1.14 Other | | 0.02078 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335994.0 ave 335994 max 335994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335994 Ave neighs/atom = 167.99700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.753970637789, Press = -0.346735265722027 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8406.7171 -8406.7171 -8482.0491 -8482.0491 291.54273 291.54273 23471.829 23471.829 466.63519 466.63519 55000 -8410.2578 -8410.2578 -8485.3149 -8485.3149 290.47852 290.47852 23485.205 23485.205 -258.89464 -258.89464 Loop time of 12.4618 on 1 procs for 1000 steps with 2000 atoms Performance: 6.933 ns/day, 3.462 hours/ns, 80.245 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.259 | 12.259 | 12.259 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039906 | 0.039906 | 0.039906 | 0.0 | 0.32 Output | 7.7397e-05 | 7.7397e-05 | 7.7397e-05 | 0.0 | 0.00 Modify | 0.14228 | 0.14228 | 0.14228 | 0.0 | 1.14 Other | | 0.02075 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335996.0 ave 335996 max 335996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335996 Ave neighs/atom = 167.99800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.761900941913, Press = -1.93598447301352 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8410.2578 -8410.2578 -8485.3149 -8485.3149 290.47852 290.47852 23485.205 23485.205 -258.89464 -258.89464 56000 -8406.7596 -8406.7596 -8483.3206 -8483.3206 296.2991 296.2991 23483.61 23483.61 -859.97134 -859.97134 Loop time of 12.4684 on 1 procs for 1000 steps with 2000 atoms Performance: 6.930 ns/day, 3.463 hours/ns, 80.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.265 | 12.265 | 12.265 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040151 | 0.040151 | 0.040151 | 0.0 | 0.32 Output | 6.2735e-05 | 6.2735e-05 | 6.2735e-05 | 0.0 | 0.00 Modify | 0.1424 | 0.1424 | 0.1424 | 0.0 | 1.14 Other | | 0.02076 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335980.0 ave 335980 max 335980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335980 Ave neighs/atom = 167.99000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.713387270853, Press = -0.427687965240309 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8406.7596 -8406.7596 -8483.3206 -8483.3206 296.2991 296.2991 23483.61 23483.61 -859.97134 -859.97134 57000 -8410.8178 -8410.8178 -8485.4698 -8485.4698 288.91102 288.91102 23488.555 23488.555 -1151.2968 -1151.2968 Loop time of 12.4556 on 1 procs for 1000 steps with 2000 atoms Performance: 6.937 ns/day, 3.460 hours/ns, 80.285 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.252 | 12.252 | 12.252 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040115 | 0.040115 | 0.040115 | 0.0 | 0.32 Output | 5.9064e-05 | 5.9064e-05 | 5.9064e-05 | 0.0 | 0.00 Modify | 0.14225 | 0.14225 | 0.14225 | 0.0 | 1.14 Other | | 0.02074 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335992.0 ave 335992 max 335992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335992 Ave neighs/atom = 167.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.701537957292, Press = -0.211396261068501 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8410.8178 -8410.8178 -8485.4698 -8485.4698 288.91102 288.91102 23488.555 23488.555 -1151.2968 -1151.2968 58000 -8405.5029 -8405.5029 -8480.868 -8480.868 291.67051 291.67051 23478.459 23478.459 117.7979 117.7979 Loop time of 12.4286 on 1 procs for 1000 steps with 2000 atoms Performance: 6.952 ns/day, 3.452 hours/ns, 80.459 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.226 | 12.226 | 12.226 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039875 | 0.039875 | 0.039875 | 0.0 | 0.32 Output | 5.9743e-05 | 5.9743e-05 | 5.9743e-05 | 0.0 | 0.00 Modify | 0.14183 | 0.14183 | 0.14183 | 0.0 | 1.14 Other | | 0.02071 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335992.0 ave 335992 max 335992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335992 Ave neighs/atom = 167.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.704185627109, Press = 0.322363859513589 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8405.5029 -8405.5029 -8480.868 -8480.868 291.67051 291.67051 23478.459 23478.459 117.7979 117.7979 59000 -8409.0472 -8409.0472 -8484.6621 -8484.6621 292.63748 292.63748 23494.997 23494.997 -2052.2271 -2052.2271 Loop time of 12.4563 on 1 procs for 1000 steps with 2000 atoms Performance: 6.936 ns/day, 3.460 hours/ns, 80.280 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.254 | 12.254 | 12.254 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039804 | 0.039804 | 0.039804 | 0.0 | 0.32 Output | 6.1039e-05 | 6.1039e-05 | 6.1039e-05 | 0.0 | 0.00 Modify | 0.14207 | 0.14207 | 0.14207 | 0.0 | 1.14 Other | | 0.02072 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335988.0 ave 335988 max 335988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335988 Ave neighs/atom = 167.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.737777050946, Press = 0.348465980133758 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8409.0472 -8409.0472 -8484.6621 -8484.6621 292.63748 292.63748 23494.997 23494.997 -2052.2271 -2052.2271 60000 -8405.4553 -8405.4553 -8481.4244 -8481.4244 294.00811 294.00811 23497.935 23497.935 -1658.2924 -1658.2924 Loop time of 12.4572 on 1 procs for 1000 steps with 2000 atoms Performance: 6.936 ns/day, 3.460 hours/ns, 80.275 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.254 | 12.254 | 12.254 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04006 | 0.04006 | 0.04006 | 0.0 | 0.32 Output | 8.7636e-05 | 8.7636e-05 | 8.7636e-05 | 0.0 | 0.00 Modify | 0.14207 | 0.14207 | 0.14207 | 0.0 | 1.14 Other | | 0.02076 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335982.0 ave 335982 max 335982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335982 Ave neighs/atom = 167.99100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.781811240959, Press = -0.632216669696029 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8405.4553 -8405.4553 -8481.4244 -8481.4244 294.00811 294.00811 23497.935 23497.935 -1658.2924 -1658.2924 61000 -8408.4125 -8408.4125 -8485.9141 -8485.9141 299.93906 299.93906 23505.363 23505.363 -2269.7627 -2269.7627 Loop time of 12.4307 on 1 procs for 1000 steps with 2000 atoms Performance: 6.951 ns/day, 3.453 hours/ns, 80.446 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.229 | 12.229 | 12.229 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039933 | 0.039933 | 0.039933 | 0.0 | 0.32 Output | 5.8997e-05 | 5.8997e-05 | 5.8997e-05 | 0.0 | 0.00 Modify | 0.14147 | 0.14147 | 0.14147 | 0.0 | 1.14 Other | | 0.02066 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335994.0 ave 335994 max 335994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335994 Ave neighs/atom = 167.99700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.786892331769, Press = -0.815266568398348 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8408.4125 -8408.4125 -8485.9141 -8485.9141 299.93906 299.93906 23505.363 23505.363 -2269.7627 -2269.7627 62000 -8406.4898 -8406.4898 -8482.7781 -8482.7781 295.24362 295.24362 23494.122 23494.122 -573.08907 -573.08907 Loop time of 12.4348 on 1 procs for 1000 steps with 2000 atoms Performance: 6.948 ns/day, 3.454 hours/ns, 80.420 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.233 | 12.233 | 12.233 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040105 | 0.040105 | 0.040105 | 0.0 | 0.32 Output | 5.8261e-05 | 5.8261e-05 | 5.8261e-05 | 0.0 | 0.00 Modify | 0.14111 | 0.14111 | 0.14111 | 0.0 | 1.13 Other | | 0.02058 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335990.0 ave 335990 max 335990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335990 Ave neighs/atom = 167.99500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.779146301292, Press = 0.777866303392523 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8406.4898 -8406.4898 -8482.7781 -8482.7781 295.24362 295.24362 23494.122 23494.122 -573.08907 -573.08907 63000 -8411.5728 -8411.5728 -8486.3733 -8486.3733 289.48554 289.48554 23485.685 23485.685 -107.93091 -107.93091 Loop time of 12.3992 on 1 procs for 1000 steps with 2000 atoms Performance: 6.968 ns/day, 3.444 hours/ns, 80.651 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.199 | 12.199 | 12.199 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039742 | 0.039742 | 0.039742 | 0.0 | 0.32 Output | 5.7551e-05 | 5.7551e-05 | 5.7551e-05 | 0.0 | 0.00 Modify | 0.14046 | 0.14046 | 0.14046 | 0.0 | 1.13 Other | | 0.0204 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335992.0 ave 335992 max 335992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335992 Ave neighs/atom = 167.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.740283535625, Press = 0.640013905172804 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8411.5728 -8411.5728 -8486.3733 -8486.3733 289.48554 289.48554 23485.685 23485.685 -107.93091 -107.93091 64000 -8406.0129 -8406.0129 -8481.1896 -8481.1896 290.94171 290.94171 23491.687 23491.687 -592.52111 -592.52111 Loop time of 12.392 on 1 procs for 1000 steps with 2000 atoms Performance: 6.972 ns/day, 3.442 hours/ns, 80.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.191 | 12.191 | 12.191 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039614 | 0.039614 | 0.039614 | 0.0 | 0.32 Output | 5.516e-05 | 5.516e-05 | 5.516e-05 | 0.0 | 0.00 Modify | 0.14045 | 0.14045 | 0.14045 | 0.0 | 1.13 Other | | 0.02039 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335992.0 ave 335992 max 335992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335992 Ave neighs/atom = 167.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.744149258589, Press = 0.669351372698566 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8406.0129 -8406.0129 -8481.1896 -8481.1896 290.94171 290.94171 23491.687 23491.687 -592.52111 -592.52111 65000 -8407.0988 -8407.0988 -8483.1735 -8483.1735 294.41683 294.41683 23521.783 23521.783 -3255.1986 -3255.1986 Loop time of 12.4022 on 1 procs for 1000 steps with 2000 atoms Performance: 6.966 ns/day, 3.445 hours/ns, 80.631 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.202 | 12.202 | 12.202 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039751 | 0.039751 | 0.039751 | 0.0 | 0.32 Output | 9.811e-05 | 9.811e-05 | 9.811e-05 | 0.0 | 0.00 Modify | 0.14032 | 0.14032 | 0.14032 | 0.0 | 1.13 Other | | 0.02039 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335988.0 ave 335988 max 335988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335988 Ave neighs/atom = 167.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.762417792058, Press = 1.40625316288902 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8407.0988 -8407.0988 -8483.1735 -8483.1735 294.41683 294.41683 23521.783 23521.783 -3255.1986 -3255.1986 66000 -8408.1964 -8408.1964 -8483.86 -8483.86 292.82608 292.82608 23475.334 23475.334 118.72959 118.72959 Loop time of 12.3953 on 1 procs for 1000 steps with 2000 atoms Performance: 6.970 ns/day, 3.443 hours/ns, 80.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.195 | 12.195 | 12.195 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039735 | 0.039735 | 0.039735 | 0.0 | 0.32 Output | 6.0569e-05 | 6.0569e-05 | 6.0569e-05 | 0.0 | 0.00 Modify | 0.14035 | 0.14035 | 0.14035 | 0.0 | 1.13 Other | | 0.02043 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335986.0 ave 335986 max 335986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335986 Ave neighs/atom = 167.99300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.812741269665, Press = 1.92485987332793 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8408.1964 -8408.1964 -8483.86 -8483.86 292.82608 292.82608 23475.334 23475.334 118.72959 118.72959 67000 -8405.9103 -8405.9103 -8482.3345 -8482.3345 295.76923 295.76923 23484.998 23484.998 -1064.4145 -1064.4145 Loop time of 12.4087 on 1 procs for 1000 steps with 2000 atoms Performance: 6.963 ns/day, 3.447 hours/ns, 80.588 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.208 | 12.208 | 12.208 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039784 | 0.039784 | 0.039784 | 0.0 | 0.32 Output | 5.5446e-05 | 5.5446e-05 | 5.5446e-05 | 0.0 | 0.00 Modify | 0.14023 | 0.14023 | 0.14023 | 0.0 | 1.13 Other | | 0.02047 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335990.0 ave 335990 max 335990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335990 Ave neighs/atom = 167.99500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.811918717362, Press = 0.374748052154893 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8405.9103 -8405.9103 -8482.3345 -8482.3345 295.76923 295.76923 23484.998 23484.998 -1064.4145 -1064.4145 68000 -8409.7716 -8409.7716 -8485.3297 -8485.3297 292.41747 292.41747 23483.091 23483.091 -256.15292 -256.15292 Loop time of 12.3994 on 1 procs for 1000 steps with 2000 atoms Performance: 6.968 ns/day, 3.444 hours/ns, 80.649 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.199 | 12.199 | 12.199 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039698 | 0.039698 | 0.039698 | 0.0 | 0.32 Output | 5.634e-05 | 5.634e-05 | 5.634e-05 | 0.0 | 0.00 Modify | 0.14019 | 0.14019 | 0.14019 | 0.0 | 1.13 Other | | 0.02059 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335986.0 ave 335986 max 335986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335986 Ave neighs/atom = 167.99300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.826173999296, Press = 0.995188567733642 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8409.7716 -8409.7716 -8485.3297 -8485.3297 292.41747 292.41747 23483.091 23483.091 -256.15292 -256.15292 69000 -8405.4042 -8405.4042 -8481.7928 -8481.7928 295.63171 295.63171 23485.47 23485.47 -546.19503 -546.19503 Loop time of 12.4015 on 1 procs for 1000 steps with 2000 atoms Performance: 6.967 ns/day, 3.445 hours/ns, 80.635 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.201 | 12.201 | 12.201 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039605 | 0.039605 | 0.039605 | 0.0 | 0.32 Output | 5.6321e-05 | 5.6321e-05 | 5.6321e-05 | 0.0 | 0.00 Modify | 0.14038 | 0.14038 | 0.14038 | 0.0 | 1.13 Other | | 0.0204 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335986.0 ave 335986 max 335986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335986 Ave neighs/atom = 167.99300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845117432189, Press = 0.924011086963003 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8405.4042 -8405.4042 -8481.7928 -8481.7928 295.63171 295.63171 23485.47 23485.47 -546.19503 -546.19503 70000 -8408.4084 -8408.4084 -8483.8859 -8483.8859 292.10572 292.10572 23494.618 23494.618 -1476.0188 -1476.0188 Loop time of 12.39 on 1 procs for 1000 steps with 2000 atoms Performance: 6.973 ns/day, 3.442 hours/ns, 80.710 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.19 | 12.19 | 12.19 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039649 | 0.039649 | 0.039649 | 0.0 | 0.32 Output | 8.9923e-05 | 8.9923e-05 | 8.9923e-05 | 0.0 | 0.00 Modify | 0.14026 | 0.14026 | 0.14026 | 0.0 | 1.13 Other | | 0.02041 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335992.0 ave 335992 max 335992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335992 Ave neighs/atom = 167.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847589514627, Press = 0.845496623829328 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8408.4084 -8408.4084 -8483.8859 -8483.8859 292.10572 292.10572 23494.618 23494.618 -1476.0188 -1476.0188 71000 -8409.0427 -8409.0427 -8484.2123 -8484.2123 290.9144 290.9144 23477.442 23477.442 871.12045 871.12045 Loop time of 12.3889 on 1 procs for 1000 steps with 2000 atoms Performance: 6.974 ns/day, 3.441 hours/ns, 80.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.188 | 12.188 | 12.188 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039748 | 0.039748 | 0.039748 | 0.0 | 0.32 Output | 5.5826e-05 | 5.5826e-05 | 5.5826e-05 | 0.0 | 0.00 Modify | 0.14021 | 0.14021 | 0.14021 | 0.0 | 1.13 Other | | 0.02047 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335988.0 ave 335988 max 335988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335988 Ave neighs/atom = 167.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856297455859, Press = 1.1840684720772 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8409.0427 -8409.0427 -8484.2123 -8484.2123 290.9144 290.9144 23477.442 23477.442 871.12045 871.12045 72000 -8403.6395 -8403.6395 -8481.6783 -8481.6783 302.01819 302.01819 23493.661 23493.661 -1171.518 -1171.518 Loop time of 12.3968 on 1 procs for 1000 steps with 2000 atoms Performance: 6.970 ns/day, 3.444 hours/ns, 80.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.196 | 12.196 | 12.196 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039839 | 0.039839 | 0.039839 | 0.0 | 0.32 Output | 5.4793e-05 | 5.4793e-05 | 5.4793e-05 | 0.0 | 0.00 Modify | 0.14008 | 0.14008 | 0.14008 | 0.0 | 1.13 Other | | 0.02048 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335984.0 ave 335984 max 335984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335984 Ave neighs/atom = 167.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.866487162163, Press = 1.07687805287273 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8403.6395 -8403.6395 -8481.6783 -8481.6783 302.01819 302.01819 23493.661 23493.661 -1171.518 -1171.518 73000 -8409.3149 -8409.3149 -8482.7427 -8482.7427 284.1735 284.1735 23488.952 23488.952 -902.5928 -902.5928 Loop time of 12.3927 on 1 procs for 1000 steps with 2000 atoms Performance: 6.972 ns/day, 3.442 hours/ns, 80.693 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.192 | 12.192 | 12.192 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039614 | 0.039614 | 0.039614 | 0.0 | 0.32 Output | 5.7785e-05 | 5.7785e-05 | 5.7785e-05 | 0.0 | 0.00 Modify | 0.14043 | 0.14043 | 0.14043 | 0.0 | 1.13 Other | | 0.02045 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335998.0 ave 335998 max 335998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335998 Ave neighs/atom = 167.99900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.909277516158, Press = 0.977630166715541 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8409.3149 -8409.3149 -8482.7427 -8482.7427 284.1735 284.1735 23488.952 23488.952 -902.5928 -902.5928 74000 -8407.3837 -8407.3837 -8484.1134 -8484.1134 296.95157 296.95157 23493.272 23493.272 -1108.2929 -1108.2929 Loop time of 12.3937 on 1 procs for 1000 steps with 2000 atoms Performance: 6.971 ns/day, 3.443 hours/ns, 80.686 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.193 | 12.193 | 12.193 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039821 | 0.039821 | 0.039821 | 0.0 | 0.32 Output | 5.5643e-05 | 5.5643e-05 | 5.5643e-05 | 0.0 | 0.00 Modify | 0.14028 | 0.14028 | 0.14028 | 0.0 | 1.13 Other | | 0.02041 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000.0 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.929309858827, Press = 1.52187183062562 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8407.3837 -8407.3837 -8484.1134 -8484.1134 296.95157 296.95157 23493.272 23493.272 -1108.2929 -1108.2929 75000 -8410.2902 -8410.2902 -8484.7916 -8484.7916 288.32804 288.32804 23462.039 23462.039 1986.0468 1986.0468 Loop time of 12.3914 on 1 procs for 1000 steps with 2000 atoms Performance: 6.973 ns/day, 3.442 hours/ns, 80.701 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.191 | 12.191 | 12.191 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039872 | 0.039872 | 0.039872 | 0.0 | 0.32 Output | 8.8139e-05 | 8.8139e-05 | 8.8139e-05 | 0.0 | 0.00 Modify | 0.14043 | 0.14043 | 0.14043 | 0.0 | 1.13 Other | | 0.02043 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335992.0 ave 335992 max 335992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335992 Ave neighs/atom = 167.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.935062651868, Press = 1.96485247373168 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8410.2902 -8410.2902 -8484.7916 -8484.7916 288.32804 288.32804 23462.039 23462.039 1986.0468 1986.0468 76000 -8407.8281 -8407.8281 -8483.5267 -8483.5267 292.96123 292.96123 23452.537 23452.537 2242.2477 2242.2477 Loop time of 12.4049 on 1 procs for 1000 steps with 2000 atoms Performance: 6.965 ns/day, 3.446 hours/ns, 80.614 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.204 | 12.204 | 12.204 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039704 | 0.039704 | 0.039704 | 0.0 | 0.32 Output | 5.66e-05 | 5.66e-05 | 5.66e-05 | 0.0 | 0.00 Modify | 0.14029 | 0.14029 | 0.14029 | 0.0 | 1.13 Other | | 0.02042 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335998.0 ave 335998 max 335998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335998 Ave neighs/atom = 167.99900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.943327850452, Press = 0.779079708569898 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8407.8281 -8407.8281 -8483.5267 -8483.5267 292.96123 292.96123 23452.537 23452.537 2242.2477 2242.2477 77000 -8406.884 -8406.884 -8482.8858 -8482.8858 294.13489 294.13489 23462.943 23462.943 1033.2955 1033.2955 Loop time of 12.4258 on 1 procs for 1000 steps with 2000 atoms Performance: 6.953 ns/day, 3.452 hours/ns, 80.478 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.225 | 12.225 | 12.225 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03963 | 0.03963 | 0.03963 | 0.0 | 0.32 Output | 5.8791e-05 | 5.8791e-05 | 5.8791e-05 | 0.0 | 0.00 Modify | 0.14032 | 0.14032 | 0.14032 | 0.0 | 1.13 Other | | 0.02048 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335990.0 ave 335990 max 335990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335990 Ave neighs/atom = 167.99500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.938061154865, Press = 0.226831649732916 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8406.884 -8406.884 -8482.8858 -8482.8858 294.13489 294.13489 23462.943 23462.943 1033.2955 1033.2955 78000 -8412.5032 -8412.5032 -8486.4005 -8486.4005 285.99041 285.99041 23448.734 23448.734 2261.0681 2261.0681 Loop time of 12.4071 on 1 procs for 1000 steps with 2000 atoms Performance: 6.964 ns/day, 3.446 hours/ns, 80.599 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.206 | 12.206 | 12.206 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039927 | 0.039927 | 0.039927 | 0.0 | 0.32 Output | 5.7227e-05 | 5.7227e-05 | 5.7227e-05 | 0.0 | 0.00 Modify | 0.14039 | 0.14039 | 0.14039 | 0.0 | 1.13 Other | | 0.02038 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335992.0 ave 335992 max 335992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335992 Ave neighs/atom = 167.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.917283479843, Press = 0.714750841199617 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8412.5032 -8412.5032 -8486.4005 -8486.4005 285.99041 285.99041 23448.734 23448.734 2261.0681 2261.0681 79000 -8407.0868 -8407.0868 -8481.5225 -8481.5225 288.07397 288.07397 23448.951 23448.951 1895.3028 1895.3028 Loop time of 12.3856 on 1 procs for 1000 steps with 2000 atoms Performance: 6.976 ns/day, 3.440 hours/ns, 80.739 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.185 | 12.185 | 12.185 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03972 | 0.03972 | 0.03972 | 0.0 | 0.32 Output | 5.7377e-05 | 5.7377e-05 | 5.7377e-05 | 0.0 | 0.00 Modify | 0.14036 | 0.14036 | 0.14036 | 0.0 | 1.13 Other | | 0.0204 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335988.0 ave 335988 max 335988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335988 Ave neighs/atom = 167.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900171060881, Press = 0.4829142648037 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8407.0868 -8407.0868 -8481.5225 -8481.5225 288.07397 288.07397 23448.951 23448.951 1895.3028 1895.3028 80000 -8411.1935 -8411.1935 -8484.558 -8484.558 283.9283 283.9283 23426.351 23426.351 4499.1882 4499.1882 Loop time of 12.4073 on 1 procs for 1000 steps with 2000 atoms Performance: 6.964 ns/day, 3.446 hours/ns, 80.598 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.207 | 12.207 | 12.207 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039658 | 0.039658 | 0.039658 | 0.0 | 0.32 Output | 8.642e-05 | 8.642e-05 | 8.642e-05 | 0.0 | 0.00 Modify | 0.14016 | 0.14016 | 0.14016 | 0.0 | 1.13 Other | | 0.02043 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335978.0 ave 335978 max 335978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335978 Ave neighs/atom = 167.98900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868139062356, Press = 0.311939426936571 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8411.1935 -8411.1935 -8484.558 -8484.558 283.9283 283.9283 23426.351 23426.351 4499.1882 4499.1882 81000 -8409.0683 -8409.0683 -8483.512 -8483.512 288.10475 288.10475 23456.218 23456.218 2064.3517 2064.3517 Loop time of 12.3899 on 1 procs for 1000 steps with 2000 atoms Performance: 6.973 ns/day, 3.442 hours/ns, 80.711 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.19 | 12.19 | 12.19 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039751 | 0.039751 | 0.039751 | 0.0 | 0.32 Output | 5.7107e-05 | 5.7107e-05 | 5.7107e-05 | 0.0 | 0.00 Modify | 0.14006 | 0.14006 | 0.14006 | 0.0 | 1.13 Other | | 0.02037 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335990.0 ave 335990 max 335990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335990 Ave neighs/atom = 167.99500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87795884436, Press = 0.942966769555765 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8409.0683 -8409.0683 -8483.512 -8483.512 288.10475 288.10475 23456.218 23456.218 2064.3517 2064.3517 82000 -8405.8155 -8405.8155 -8483.8302 -8483.8302 301.92493 301.92493 23474.586 23474.586 460.04522 460.04522 Loop time of 12.3741 on 1 procs for 1000 steps with 2000 atoms Performance: 6.982 ns/day, 3.437 hours/ns, 80.814 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.173 | 12.173 | 12.173 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039918 | 0.039918 | 0.039918 | 0.0 | 0.32 Output | 5.6201e-05 | 5.6201e-05 | 5.6201e-05 | 0.0 | 0.00 Modify | 0.14032 | 0.14032 | 0.14032 | 0.0 | 1.13 Other | | 0.02042 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335996.0 ave 335996 max 335996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335996 Ave neighs/atom = 167.99800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.882241409028, Press = 0.705660157402003 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8405.8155 -8405.8155 -8483.8302 -8483.8302 301.92493 301.92493 23474.586 23474.586 460.04522 460.04522 83000 -8407.8683 -8407.8683 -8483.2394 -8483.2394 291.69407 291.69407 23442.673 23442.673 3865.3595 3865.3595 Loop time of 12.3981 on 1 procs for 1000 steps with 2000 atoms Performance: 6.969 ns/day, 3.444 hours/ns, 80.657 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.198 | 12.198 | 12.198 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039869 | 0.039869 | 0.039869 | 0.0 | 0.32 Output | 5.9968e-05 | 5.9968e-05 | 5.9968e-05 | 0.0 | 0.00 Modify | 0.14006 | 0.14006 | 0.14006 | 0.0 | 1.13 Other | | 0.02043 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335990.0 ave 335990 max 335990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335990 Ave neighs/atom = 167.99500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887344152683, Press = 0.18182827999811 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8407.8683 -8407.8683 -8483.2394 -8483.2394 291.69407 291.69407 23442.673 23442.673 3865.3595 3865.3595 84000 -8405.4033 -8405.4033 -8482.7475 -8482.7475 299.33011 299.33011 23437.561 23437.561 3137.2728 3137.2728 Loop time of 12.3672 on 1 procs for 1000 steps with 2000 atoms Performance: 6.986 ns/day, 3.435 hours/ns, 80.859 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.167 | 12.167 | 12.167 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039646 | 0.039646 | 0.039646 | 0.0 | 0.32 Output | 8.0061e-05 | 8.0061e-05 | 8.0061e-05 | 0.0 | 0.00 Modify | 0.1399 | 0.1399 | 0.1399 | 0.0 | 1.13 Other | | 0.02037 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335990.0 ave 335990 max 335990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335990 Ave neighs/atom = 167.99500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.925649763617, Press = 0.0348240972358655 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8405.4033 -8405.4033 -8482.7475 -8482.7475 293 -8472.9213 329.34285 329.34285 23454.536 23454.536 3189.5888 3189.5888 85000 -8389.0034 -8389.0034 -8476.8138 -8476.8138 339.8353 339.8353 23486.7 23486.7 297.67648 297.67648 Loop time of 12.408 on 1 procs for 1000 steps with 2000 atoms Performance: 6.963 ns/day, 3.447 hours/ns, 80.593 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.21 | 12.21 | 12.21 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039965 | 0.039965 | 0.039965 | 0.0 | 0.32 Output | 5.7803e-05 | 5.7803e-05 | 5.7803e-05 | 0.0 | 0.00 Modify | 0.13756 | 0.13756 | 0.13756 | 0.0 | 1.11 Other | | 0.02061 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335956.0 ave 335956 max 335956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335956 Ave neighs/atom = 167.97800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.847034789734, Press = -0.339730712220037 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8389.0034 -8389.0034 -8476.8138 -8476.8138 339.8353 339.8353 23486.7 23486.7 297.67648 297.67648 86000 -8386.0728 -8386.0728 -8471.155 -8471.155 329.27705 329.27705 23502.385 23502.385 -776.79659 -776.79659 Loop time of 12.4024 on 1 procs for 1000 steps with 2000 atoms Performance: 6.966 ns/day, 3.445 hours/ns, 80.630 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.204 | 12.204 | 12.204 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040113 | 0.040113 | 0.040113 | 0.0 | 0.32 Output | 6.0959e-05 | 6.0959e-05 | 6.0959e-05 | 0.0 | 0.00 Modify | 0.13763 | 0.13763 | 0.13763 | 0.0 | 1.11 Other | | 0.02064 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335990.0 ave 335990 max 335990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335990 Ave neighs/atom = 167.99500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.853305967892, Press = -0.290117080546787 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8386.0728 -8386.0728 -8471.155 -8471.155 329.27705 329.27705 23502.385 23502.385 -776.79659 -776.79659 87000 -8387.8142 -8387.8142 -8473.4769 -8473.4769 331.52347 331.52347 23483.258 23483.258 -240.92563 -240.92563 Loop time of 12.3907 on 1 procs for 1000 steps with 2000 atoms Performance: 6.973 ns/day, 3.442 hours/ns, 80.705 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.192 | 12.192 | 12.192 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040081 | 0.040081 | 0.040081 | 0.0 | 0.32 Output | 5.6117e-05 | 5.6117e-05 | 5.6117e-05 | 0.0 | 0.00 Modify | 0.13763 | 0.13763 | 0.13763 | 0.0 | 1.11 Other | | 0.02058 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335972.0 ave 335972 max 335972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335972 Ave neighs/atom = 167.98600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874621018103, Press = 0.177469534375586 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8387.8142 -8387.8142 -8473.4769 -8473.4769 331.52347 331.52347 23483.258 23483.258 -240.92563 -240.92563 88000 -8386.3957 -8386.3957 -8472.9031 -8472.9031 334.7925 334.7925 23479.06 23479.06 1005.5666 1005.5666 Loop time of 12.4188 on 1 procs for 1000 steps with 2000 atoms Performance: 6.957 ns/day, 3.450 hours/ns, 80.523 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.22 | 12.22 | 12.22 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040001 | 0.040001 | 0.040001 | 0.0 | 0.32 Output | 5.8776e-05 | 5.8776e-05 | 5.8776e-05 | 0.0 | 0.00 Modify | 0.13773 | 0.13773 | 0.13773 | 0.0 | 1.11 Other | | 0.02062 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335962.0 ave 335962 max 335962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335962 Ave neighs/atom = 167.98100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917478146559, Press = -0.471477714243938 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8386.3957 -8386.3957 -8472.9031 -8472.9031 334.7925 334.7925 23479.06 23479.06 1005.5666 1005.5666 89000 -8384.1654 -8384.1654 -8470.6258 -8470.6258 334.61065 334.61065 23508.966 23508.966 -1893.3272 -1893.3272 Loop time of 12.3929 on 1 procs for 1000 steps with 2000 atoms Performance: 6.972 ns/day, 3.442 hours/ns, 80.692 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.194 | 12.194 | 12.194 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040028 | 0.040028 | 0.040028 | 0.0 | 0.32 Output | 6.9701e-05 | 6.9701e-05 | 6.9701e-05 | 0.0 | 0.00 Modify | 0.13795 | 0.13795 | 0.13795 | 0.0 | 1.11 Other | | 0.02061 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335984.0 ave 335984 max 335984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335984 Ave neighs/atom = 167.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.928879461012, Press = 1.13350440699943 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8384.1654 -8384.1654 -8470.6258 -8470.6258 334.61065 334.61065 23508.966 23508.966 -1893.3272 -1893.3272 90000 -8388.8919 -8388.8919 -8473.6931 -8473.6931 328.18924 328.18924 23461.48 23461.48 1968.7997 1968.7997 Loop time of 12.3911 on 1 procs for 1000 steps with 2000 atoms Performance: 6.973 ns/day, 3.442 hours/ns, 80.703 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.193 | 12.193 | 12.193 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04011 | 0.04011 | 0.04011 | 0.0 | 0.32 Output | 5.183e-05 | 5.183e-05 | 5.183e-05 | 0.0 | 0.00 Modify | 0.13771 | 0.13771 | 0.13771 | 0.0 | 1.11 Other | | 0.02061 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335962.0 ave 335962 max 335962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335962 Ave neighs/atom = 167.98100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948093172199, Press = -0.686509204927259 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8388.8919 -8388.8919 -8473.6931 -8473.6931 328.18924 328.18924 23461.48 23461.48 1968.7997 1968.7997 91000 -8385.1033 -8385.1033 -8471.4221 -8471.4221 334.06274 334.06274 23492.103 23492.103 -434.50455 -434.50455 Loop time of 12.4018 on 1 procs for 1000 steps with 2000 atoms Performance: 6.967 ns/day, 3.445 hours/ns, 80.633 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.204 | 12.204 | 12.204 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039971 | 0.039971 | 0.039971 | 0.0 | 0.32 Output | 5.0422e-05 | 5.0422e-05 | 5.0422e-05 | 0.0 | 0.00 Modify | 0.13769 | 0.13769 | 0.13769 | 0.0 | 1.11 Other | | 0.02056 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335976.0 ave 335976 max 335976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335976 Ave neighs/atom = 167.98800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.937643480231, Press = 0.0768854080613144 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8385.1033 -8385.1033 -8471.4221 -8471.4221 334.06274 334.06274 23492.103 23492.103 -434.50455 -434.50455 92000 -8390.3905 -8390.3905 -8475.8378 -8475.8378 330.68983 330.68983 23508.311 23508.311 -1984.0905 -1984.0905 Loop time of 12.391 on 1 procs for 1000 steps with 2000 atoms Performance: 6.973 ns/day, 3.442 hours/ns, 80.703 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.193 | 12.193 | 12.193 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040178 | 0.040178 | 0.040178 | 0.0 | 0.32 Output | 5.2362e-05 | 5.2362e-05 | 5.2362e-05 | 0.0 | 0.00 Modify | 0.13766 | 0.13766 | 0.13766 | 0.0 | 1.11 Other | | 0.02054 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335962.0 ave 335962 max 335962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335962 Ave neighs/atom = 167.98100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927287147324, Press = -0.256419971087882 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8390.3905 -8390.3905 -8475.8378 -8475.8378 330.68983 330.68983 23508.311 23508.311 -1984.0905 -1984.0905 93000 -8385.7397 -8385.7397 -8472.476 -8472.476 335.67828 335.67828 23459.872 23459.872 2353.583 2353.583 Loop time of 12.3969 on 1 procs for 1000 steps with 2000 atoms Performance: 6.969 ns/day, 3.444 hours/ns, 80.665 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.198 | 12.198 | 12.198 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039916 | 0.039916 | 0.039916 | 0.0 | 0.32 Output | 4.9866e-05 | 4.9866e-05 | 4.9866e-05 | 0.0 | 0.00 Modify | 0.1378 | 0.1378 | 0.1378 | 0.0 | 1.11 Other | | 0.02062 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335978.0 ave 335978 max 335978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335978 Ave neighs/atom = 167.98900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906038179501, Press = -0.0537478521815248 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8385.7397 -8385.7397 -8472.476 -8472.476 335.67828 335.67828 23459.872 23459.872 2353.583 2353.583 94000 -8388.9634 -8388.9634 -8473.7911 -8473.7911 328.29178 328.29178 23508.254 23508.254 -2604.5445 -2604.5445 Loop time of 12.4078 on 1 procs for 1000 steps with 2000 atoms Performance: 6.963 ns/day, 3.447 hours/ns, 80.594 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.209 | 12.209 | 12.209 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040121 | 0.040121 | 0.040121 | 0.0 | 0.32 Output | 6.9626e-05 | 6.9626e-05 | 6.9626e-05 | 0.0 | 0.00 Modify | 0.13784 | 0.13784 | 0.13784 | 0.0 | 1.11 Other | | 0.02073 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335978.0 ave 335978 max 335978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335978 Ave neighs/atom = 167.98900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904198471673, Press = -0.173000705893657 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8388.9634 -8388.9634 -8473.7911 -8473.7911 328.29178 328.29178 23508.254 23508.254 -2604.5445 -2604.5445 95000 -8385.6008 -8385.6008 -8472.3086 -8472.3086 335.56802 335.56802 23468.638 23468.638 1769.9593 1769.9593 Loop time of 12.4072 on 1 procs for 1000 steps with 2000 atoms Performance: 6.964 ns/day, 3.446 hours/ns, 80.599 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.209 | 12.209 | 12.209 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039948 | 0.039948 | 0.039948 | 0.0 | 0.32 Output | 5.0909e-05 | 5.0909e-05 | 5.0909e-05 | 0.0 | 0.00 Modify | 0.1379 | 0.1379 | 0.1379 | 0.0 | 1.11 Other | | 0.02063 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335970.0 ave 335970 max 335970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335970 Ave neighs/atom = 167.98500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889777954044, Press = -0.28701930626637 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8385.6008 -8385.6008 -8472.3086 -8472.3086 335.56802 335.56802 23468.638 23468.638 1769.9593 1769.9593 96000 -8389.5467 -8389.5467 -8474.4148 -8474.4148 328.44858 328.44858 23461.365 23461.365 1579.7185 1579.7185 Loop time of 12.3917 on 1 procs for 1000 steps with 2000 atoms Performance: 6.972 ns/day, 3.442 hours/ns, 80.699 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.193 | 12.193 | 12.193 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040109 | 0.040109 | 0.040109 | 0.0 | 0.32 Output | 7.6047e-05 | 7.6047e-05 | 7.6047e-05 | 0.0 | 0.00 Modify | 0.13789 | 0.13789 | 0.13789 | 0.0 | 1.11 Other | | 0.02065 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335978.0 ave 335978 max 335978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335978 Ave neighs/atom = 167.98900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.863624269067, Press = 0.296118466195676 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8389.5467 -8389.5467 -8474.4148 -8474.4148 328.44858 328.44858 23461.365 23461.365 1579.7185 1579.7185 97000 -8383.7597 -8383.7597 -8471.1712 -8471.1712 338.29186 338.29186 23520.207 23520.207 -3502.1069 -3502.1069 Loop time of 12.4017 on 1 procs for 1000 steps with 2000 atoms Performance: 6.967 ns/day, 3.445 hours/ns, 80.634 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.203 | 12.203 | 12.203 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04023 | 0.04023 | 0.04023 | 0.0 | 0.32 Output | 6.0379e-05 | 6.0379e-05 | 6.0379e-05 | 0.0 | 0.00 Modify | 0.13804 | 0.13804 | 0.13804 | 0.0 | 1.11 Other | | 0.02057 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335974.0 ave 335974 max 335974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335974 Ave neighs/atom = 167.98700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864801172499, Press = 0.232044527128876 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8383.7597 -8383.7597 -8471.1712 -8471.1712 338.29186 338.29186 23520.207 23520.207 -3502.1069 -3502.1069 98000 -8385.4508 -8385.4508 -8472.1312 -8472.1312 335.4623 335.4623 23431.033 23431.033 5686.9892 5686.9892 Loop time of 12.3877 on 1 procs for 1000 steps with 2000 atoms Performance: 6.975 ns/day, 3.441 hours/ns, 80.725 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.189 | 12.189 | 12.189 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040059 | 0.040059 | 0.040059 | 0.0 | 0.32 Output | 5.3963e-05 | 5.3963e-05 | 5.3963e-05 | 0.0 | 0.00 Modify | 0.13783 | 0.13783 | 0.13783 | 0.0 | 1.11 Other | | 0.02061 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335954.0 ave 335954 max 335954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335954 Ave neighs/atom = 167.97700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878783278436, Press = -1.1806963117509 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8385.4508 -8385.4508 -8472.1312 -8472.1312 335.4623 335.4623 23431.033 23431.033 5686.9892 5686.9892 99000 -8382.948 -8382.948 -8471.4485 -8471.4485 342.50617 342.50617 23506.936 23506.936 -1062.8153 -1062.8153 Loop time of 12.4083 on 1 procs for 1000 steps with 2000 atoms Performance: 6.963 ns/day, 3.447 hours/ns, 80.591 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.21 | 12.21 | 12.21 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039992 | 0.039992 | 0.039992 | 0.0 | 0.32 Output | 6.7973e-05 | 6.7973e-05 | 6.7973e-05 | 0.0 | 0.00 Modify | 0.13789 | 0.13789 | 0.13789 | 0.0 | 1.11 Other | | 0.02059 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335970.0 ave 335970 max 335970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335970 Ave neighs/atom = 167.98500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886182351262, Press = 0.800892942356991 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8382.948 -8382.948 -8471.4485 -8471.4485 342.50617 342.50617 23506.936 23506.936 -1062.8153 -1062.8153 100000 -8387.8101 -8387.8101 -8473.1165 -8473.1165 330.14459 330.14459 23474.17 23474.17 985.16841 985.16841 Loop time of 12.4094 on 1 procs for 1000 steps with 2000 atoms Performance: 6.962 ns/day, 3.447 hours/ns, 80.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.211 | 12.211 | 12.211 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03997 | 0.03997 | 0.03997 | 0.0 | 0.32 Output | 5.6745e-05 | 5.6745e-05 | 5.6745e-05 | 0.0 | 0.00 Modify | 0.13787 | 0.13787 | 0.13787 | 0.0 | 1.11 Other | | 0.0206 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335968.0 ave 335968 max 335968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335968 Ave neighs/atom = 167.98400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917121623842, Press = -0.57102724059195 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8387.8101 -8387.8101 -8473.1165 -8473.1165 330.14459 330.14459 23474.17 23474.17 985.16841 985.16841 101000 -8382.6326 -8382.6326 -8471.059 -8471.059 342.21928 342.21928 23511.942 23511.942 -2618.4557 -2618.4557 Loop time of 12.3938 on 1 procs for 1000 steps with 2000 atoms Performance: 6.971 ns/day, 3.443 hours/ns, 80.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.195 | 12.195 | 12.195 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040119 | 0.040119 | 0.040119 | 0.0 | 0.32 Output | 5.2239e-05 | 5.2239e-05 | 5.2239e-05 | 0.0 | 0.00 Modify | 0.13791 | 0.13791 | 0.13791 | 0.0 | 1.11 Other | | 0.02062 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335978.0 ave 335978 max 335978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335978 Ave neighs/atom = 167.98900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943071990088, Press = 0.336996911207162 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8382.6326 -8382.6326 -8471.059 -8471.059 342.21928 342.21928 23511.942 23511.942 -2618.4557 -2618.4557 102000 -8388.4296 -8388.4296 -8473.7268 -8473.7268 330.10908 330.10908 23455.203 23455.203 2351.6201 2351.6201 Loop time of 12.3978 on 1 procs for 1000 steps with 2000 atoms Performance: 6.969 ns/day, 3.444 hours/ns, 80.659 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.199 | 12.199 | 12.199 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040018 | 0.040018 | 0.040018 | 0.0 | 0.32 Output | 5.4076e-05 | 5.4076e-05 | 5.4076e-05 | 0.0 | 0.00 Modify | 0.13776 | 0.13776 | 0.13776 | 0.0 | 1.11 Other | | 0.02063 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335970.0 ave 335970 max 335970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335970 Ave neighs/atom = 167.98500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.957475009425, Press = -0.256039901099563 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8388.4296 -8388.4296 -8473.7268 -8473.7268 330.10908 330.10908 23455.203 23455.203 2351.6201 2351.6201 103000 -8386.1949 -8386.1949 -8472.1014 -8472.1014 332.46701 332.46701 23499.483 23499.483 -1331.8395 -1331.8395 Loop time of 12.4125 on 1 procs for 1000 steps with 2000 atoms Performance: 6.961 ns/day, 3.448 hours/ns, 80.564 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.214 | 12.214 | 12.214 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040061 | 0.040061 | 0.040061 | 0.0 | 0.32 Output | 5.4358e-05 | 5.4358e-05 | 5.4358e-05 | 0.0 | 0.00 Modify | 0.13785 | 0.13785 | 0.13785 | 0.0 | 1.11 Other | | 0.02057 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335978.0 ave 335978 max 335978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335978 Ave neighs/atom = 167.98900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.939800725406, Press = 0.178707623309133 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8386.1949 -8386.1949 -8472.1014 -8472.1014 332.46701 332.46701 23499.483 23499.483 -1331.8395 -1331.8395 104000 -8391.5671 -8391.5671 -8475.9019 -8475.9019 326.38435 326.38435 23472.547 23472.547 871.25457 871.25457 Loop time of 12.4085 on 1 procs for 1000 steps with 2000 atoms Performance: 6.963 ns/day, 3.447 hours/ns, 80.590 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.21 | 12.21 | 12.21 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040197 | 0.040197 | 0.040197 | 0.0 | 0.32 Output | 0.00019213 | 0.00019213 | 0.00019213 | 0.0 | 0.00 Modify | 0.1378 | 0.1378 | 0.1378 | 0.0 | 1.11 Other | | 0.02068 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335954.0 ave 335954 max 335954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335954 Ave neighs/atom = 167.97700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915418012336, Press = -0.259258645400247 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8391.5671 -8391.5671 -8475.9019 -8475.9019 326.38435 326.38435 23472.547 23472.547 871.25457 871.25457 105000 -8385.6784 -8385.6784 -8474.6419 -8474.6419 344.29802 344.29802 23477.416 23477.416 648.54299 648.54299 Loop time of 12.396 on 1 procs for 1000 steps with 2000 atoms Performance: 6.970 ns/day, 3.443 hours/ns, 80.671 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.198 | 12.198 | 12.198 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04009 | 0.04009 | 0.04009 | 0.0 | 0.32 Output | 5.9234e-05 | 5.9234e-05 | 5.9234e-05 | 0.0 | 0.00 Modify | 0.13768 | 0.13768 | 0.13768 | 0.0 | 1.11 Other | | 0.02066 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335970.0 ave 335970 max 335970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335970 Ave neighs/atom = 167.98500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901653842499, Press = 0.145680586931813 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8385.6784 -8385.6784 -8474.6419 -8474.6419 344.29802 344.29802 23477.416 23477.416 648.54299 648.54299 106000 -8390.3278 -8390.3278 -8473.2491 -8473.2491 320.91377 320.91377 23490.773 23490.773 -589.47703 -589.47703 Loop time of 12.4006 on 1 procs for 1000 steps with 2000 atoms Performance: 6.967 ns/day, 3.445 hours/ns, 80.641 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.202 | 12.202 | 12.202 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040031 | 0.040031 | 0.040031 | 0.0 | 0.32 Output | 6.1853e-05 | 6.1853e-05 | 6.1853e-05 | 0.0 | 0.00 Modify | 0.13791 | 0.13791 | 0.13791 | 0.0 | 1.11 Other | | 0.02062 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335966.0 ave 335966 max 335966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335966 Ave neighs/atom = 167.98300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87766396383, Press = -0.400056709199335 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8390.3278 -8390.3278 -8473.2491 -8473.2491 320.91377 320.91377 23490.773 23490.773 -589.47703 -589.47703 107000 -8385.8057 -8385.8057 -8474.2593 -8474.2593 342.32464 342.32464 23468.213 23468.213 1178.663 1178.663 Loop time of 12.3943 on 1 procs for 1000 steps with 2000 atoms Performance: 6.971 ns/day, 3.443 hours/ns, 80.682 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.196 | 12.196 | 12.196 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040103 | 0.040103 | 0.040103 | 0.0 | 0.32 Output | 7.4072e-05 | 7.4072e-05 | 7.4072e-05 | 0.0 | 0.00 Modify | 0.13773 | 0.13773 | 0.13773 | 0.0 | 1.11 Other | | 0.0206 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335960.0 ave 335960 max 335960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335960 Ave neighs/atom = 167.98000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.85148517565, Press = 0.546348705221945 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8385.8057 -8385.8057 -8474.2593 -8474.2593 342.32464 342.32464 23468.213 23468.213 1178.663 1178.663 108000 -8389.324 -8389.324 -8474.5728 -8474.5728 329.92165 329.92165 23479.782 23479.782 399.29935 399.29935 Loop time of 12.4021 on 1 procs for 1000 steps with 2000 atoms Performance: 6.967 ns/day, 3.445 hours/ns, 80.631 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.204 | 12.204 | 12.204 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040099 | 0.040099 | 0.040099 | 0.0 | 0.32 Output | 7.0454e-05 | 7.0454e-05 | 7.0454e-05 | 0.0 | 0.00 Modify | 0.13776 | 0.13776 | 0.13776 | 0.0 | 1.11 Other | | 0.02064 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335956.0 ave 335956 max 335956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335956 Ave neighs/atom = 167.97800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.842154591676, Press = -0.399165397135166 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8389.324 -8389.324 -8474.5728 -8474.5728 329.92165 329.92165 23479.782 23479.782 399.29935 399.29935 109000 -8385.0083 -8385.0083 -8471.5637 -8471.5637 334.97836 334.97836 23516.162 23516.162 -2663.5641 -2663.5641 Loop time of 12.4177 on 1 procs for 1000 steps with 2000 atoms Performance: 6.958 ns/day, 3.449 hours/ns, 80.530 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.216 | 12.216 | 12.216 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040092 | 0.040092 | 0.040092 | 0.0 | 0.32 Output | 7.4086e-05 | 7.4086e-05 | 7.4086e-05 | 0.0 | 0.00 Modify | 0.13866 | 0.13866 | 0.13866 | 0.0 | 1.12 Other | | 0.02249 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335972.0 ave 335972 max 335972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335972 Ave neighs/atom = 167.98600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.837994539497, Press = 0.453182788317215 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8385.0083 -8385.0083 -8471.5637 -8471.5637 334.97836 334.97836 23516.162 23516.162 -2663.5641 -2663.5641 110000 -8385.0506 -8385.0506 -8470.9631 -8470.9631 332.49023 332.49023 23458.15 23458.15 2566.3566 2566.3566 Loop time of 12.4258 on 1 procs for 1000 steps with 2000 atoms Performance: 6.953 ns/day, 3.452 hours/ns, 80.477 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.227 | 12.227 | 12.227 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040014 | 0.040014 | 0.040014 | 0.0 | 0.32 Output | 7.7523e-05 | 7.7523e-05 | 7.7523e-05 | 0.0 | 0.00 Modify | 0.13778 | 0.13778 | 0.13778 | 0.0 | 1.11 Other | | 0.02057 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335946.0 ave 335946 max 335946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335946 Ave neighs/atom = 167.97300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.848176921689, Press = 0.0478302954153947 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8385.0506 -8385.0506 -8470.9631 -8470.9631 332.49023 332.49023 23458.15 23458.15 2566.3566 2566.3566 111000 -8386.9475 -8386.9475 -8471.6393 -8471.6393 327.76606 327.76606 23510.125 23510.125 -2557.1147 -2557.1147 Loop time of 12.4077 on 1 procs for 1000 steps with 2000 atoms Performance: 6.963 ns/day, 3.447 hours/ns, 80.595 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.209 | 12.209 | 12.209 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039877 | 0.039877 | 0.039877 | 0.0 | 0.32 Output | 9.2099e-05 | 9.2099e-05 | 9.2099e-05 | 0.0 | 0.00 Modify | 0.13801 | 0.13801 | 0.13801 | 0.0 | 1.11 Other | | 0.02061 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335958.0 ave 335958 max 335958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335958 Ave neighs/atom = 167.97900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882316847372, Press = -0.162677448130031 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8386.9475 -8386.9475 -8471.6393 -8471.6393 327.76606 327.76606 23510.125 23510.125 -2557.1147 -2557.1147 112000 -8383.3756 -8383.3756 -8471.2622 -8471.2622 340.13045 340.13045 23443.687 23443.687 4021.3082 4021.3082 Loop time of 12.4178 on 1 procs for 1000 steps with 2000 atoms Performance: 6.958 ns/day, 3.449 hours/ns, 80.530 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.219 | 12.219 | 12.219 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039896 | 0.039896 | 0.039896 | 0.0 | 0.32 Output | 0.00015287 | 0.00015287 | 0.00015287 | 0.0 | 0.00 Modify | 0.13807 | 0.13807 | 0.13807 | 0.0 | 1.11 Other | | 0.02076 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335960.0 ave 335960 max 335960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335960 Ave neighs/atom = 167.98000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892821148071, Press = -0.597630701777823 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8383.3756 -8383.3756 -8471.2622 -8471.2622 340.13045 340.13045 23443.687 23443.687 4021.3082 4021.3082 113000 -8389.4259 -8389.4259 -8475.5162 -8475.5162 333.17821 333.17821 23498.762 23498.762 -766.71503 -766.71503 Loop time of 12.4023 on 1 procs for 1000 steps with 2000 atoms Performance: 6.966 ns/day, 3.445 hours/ns, 80.630 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.202 | 12.202 | 12.202 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039968 | 0.039968 | 0.039968 | 0.0 | 0.32 Output | 8.5106e-05 | 8.5106e-05 | 8.5106e-05 | 0.0 | 0.00 Modify | 0.13833 | 0.13833 | 0.13833 | 0.0 | 1.12 Other | | 0.02159 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335972.0 ave 335972 max 335972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335972 Ave neighs/atom = 167.98600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.922142492848, Press = -0.0519493292162196 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8389.4259 -8389.4259 -8475.5162 -8475.5162 333.17821 333.17821 23498.762 23498.762 -766.71503 -766.71503 114000 -8385.9664 -8385.9664 -8473.0221 -8473.0221 336.91473 336.91473 23482.663 23482.663 683.23565 683.23565 Loop time of 12.4105 on 1 procs for 1000 steps with 2000 atoms Performance: 6.962 ns/day, 3.447 hours/ns, 80.577 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.212 | 12.212 | 12.212 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039802 | 0.039802 | 0.039802 | 0.0 | 0.32 Output | 5.9083e-05 | 5.9083e-05 | 5.9083e-05 | 0.0 | 0.00 Modify | 0.13806 | 0.13806 | 0.13806 | 0.0 | 1.11 Other | | 0.02058 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335980.0 ave 335980 max 335980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335980 Ave neighs/atom = 167.99000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.922521641998, Press = 0.153225952468255 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8385.9664 -8385.9664 -8473.0221 -8473.0221 336.91473 336.91473 23482.663 23482.663 683.23565 683.23565 115000 -8384.0977 -8384.0977 -8469.6844 -8469.6844 331.22952 331.22952 23493.772 23493.772 -460.81428 -460.81428 Loop time of 12.3931 on 1 procs for 1000 steps with 2000 atoms Performance: 6.972 ns/day, 3.443 hours/ns, 80.690 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.195 | 12.195 | 12.195 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039788 | 0.039788 | 0.039788 | 0.0 | 0.32 Output | 4.9673e-05 | 4.9673e-05 | 4.9673e-05 | 0.0 | 0.00 Modify | 0.1381 | 0.1381 | 0.1381 | 0.0 | 1.11 Other | | 0.02053 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335958.0 ave 335958 max 335958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335958 Ave neighs/atom = 167.97900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933587326568, Press = -0.223626239605521 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8384.0977 -8384.0977 -8469.6844 -8469.6844 331.22952 331.22952 23493.772 23493.772 -460.81428 -460.81428 116000 -8388.3112 -8388.3112 -8471.0866 -8471.0866 320.34924 320.34924 23487.237 23487.237 206.40361 206.40361 Loop time of 12.4085 on 1 procs for 1000 steps with 2000 atoms Performance: 6.963 ns/day, 3.447 hours/ns, 80.590 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.21 | 12.21 | 12.21 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03997 | 0.03997 | 0.03997 | 0.0 | 0.32 Output | 6.9007e-05 | 6.9007e-05 | 6.9007e-05 | 0.0 | 0.00 Modify | 0.1381 | 0.1381 | 0.1381 | 0.0 | 1.11 Other | | 0.0205 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335938.0 ave 335938 max 335938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335938 Ave neighs/atom = 167.96900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.959364519656, Press = 0.477477514247193 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8388.3112 -8388.3112 -8471.0866 -8471.0866 320.34924 320.34924 23487.237 23487.237 206.40361 206.40361 117000 -8388.143 -8388.143 -8472.3601 -8472.3601 325.92895 325.92895 23489.152 23489.152 19.562223 19.562223 Loop time of 12.4087 on 1 procs for 1000 steps with 2000 atoms Performance: 6.963 ns/day, 3.447 hours/ns, 80.589 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.21 | 12.21 | 12.21 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03997 | 0.03997 | 0.03997 | 0.0 | 0.32 Output | 7.2753e-05 | 7.2753e-05 | 7.2753e-05 | 0.0 | 0.00 Modify | 0.13812 | 0.13812 | 0.13812 | 0.0 | 1.11 Other | | 0.02056 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335960.0 ave 335960 max 335960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335960 Ave neighs/atom = 167.98000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.981238689446, Press = -0.767275995064797 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8388.143 -8388.143 -8472.3601 -8472.3601 325.92895 325.92895 23489.152 23489.152 19.562223 19.562223 118000 -8390.7042 -8390.7042 -8475.3815 -8475.3815 327.70964 327.70964 23468.889 23468.889 2414.3519 2414.3519 Loop time of 12.4077 on 1 procs for 1000 steps with 2000 atoms Performance: 6.963 ns/day, 3.447 hours/ns, 80.595 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.209 | 12.209 | 12.209 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039931 | 0.039931 | 0.039931 | 0.0 | 0.32 Output | 4.9901e-05 | 4.9901e-05 | 4.9901e-05 | 0.0 | 0.00 Modify | 0.13798 | 0.13798 | 0.13798 | 0.0 | 1.11 Other | | 0.02052 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335974.0 ave 335974 max 335974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335974 Ave neighs/atom = 167.98700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.986868785346, Press = 0.742094593869411 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8390.7042 -8390.7042 -8475.3815 -8475.3815 327.70964 327.70964 23468.889 23468.889 2414.3519 2414.3519 119000 -8385.7166 -8385.7166 -8474.413 -8474.413 343.26392 343.26392 23507.254 23507.254 -1865.0895 -1865.0895 Loop time of 12.3989 on 1 procs for 1000 steps with 2000 atoms Performance: 6.968 ns/day, 3.444 hours/ns, 80.652 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.2 | 12.2 | 12.2 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039916 | 0.039916 | 0.039916 | 0.0 | 0.32 Output | 7.8552e-05 | 7.8552e-05 | 7.8552e-05 | 0.0 | 0.00 Modify | 0.13812 | 0.13812 | 0.13812 | 0.0 | 1.11 Other | | 0.02059 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335984.0 ave 335984 max 335984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335984 Ave neighs/atom = 167.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.962440702977, Press = -0.886573353580269 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8385.7166 -8385.7166 -8474.413 -8474.413 343.26392 343.26392 23507.254 23507.254 -1865.0895 -1865.0895 120000 -8391.7421 -8391.7421 -8475.3561 -8475.3561 323.59494 323.59494 23490.084 23490.084 -478.57285 -478.57285 Loop time of 12.39 on 1 procs for 1000 steps with 2000 atoms Performance: 6.973 ns/day, 3.442 hours/ns, 80.710 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.191 | 12.191 | 12.191 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039864 | 0.039864 | 0.039864 | 0.0 | 0.32 Output | 5.5723e-05 | 5.5723e-05 | 5.5723e-05 | 0.0 | 0.00 Modify | 0.13822 | 0.13822 | 0.13822 | 0.0 | 1.12 Other | | 0.02056 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335982.0 ave 335982 max 335982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335982 Ave neighs/atom = 167.99100 Neighbor list builds = 0 Dangerous builds = 0 23485.6379866666 LAMMPS calculation completed