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 = 3.6451305 3.6451305 3.6451305 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.451305 36.451305 36.451305) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.451305 36.451305 36.451305) create_atoms CPU = 0.005 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 48432.7645798071 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_105008013807_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 = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.827 | 5.827 | 5.827 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -51948.079 -51948.079 -52292.54 -52292.54 333.15 333.15 48432.765 48432.765 7596.6405 7596.6405 1000 -51572.463 -51572.463 -51923.124 -51923.124 339.1461 339.1461 48668.826 48668.826 4102.0685 4102.0685 Loop time of 174.799 on 1 procs for 1000 steps with 8000 atoms Performance: 0.494 ns/day, 48.555 hours/ns, 5.721 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.13 | 173.13 | 173.13 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19962 | 0.19962 | 0.19962 | 0.0 | 0.11 Output | 0.00026963 | 0.00026963 | 0.00026963 | 0.0 | 0.00 Modify | 1.3007 | 1.3007 | 1.3007 | 0.0 | 0.74 Other | | 0.1635 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 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 = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -51572.463 -51572.463 -51923.124 -51923.124 339.1461 339.1461 48668.826 48668.826 4102.0685 4102.0685 2000 -51608.526 -51608.526 -51948.649 -51948.649 328.95381 328.95381 48675.116 48675.116 1650.4926 1650.4926 Loop time of 201.269 on 1 procs for 1000 steps with 8000 atoms Performance: 0.429 ns/day, 55.908 hours/ns, 4.968 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.32 | 199.32 | 199.32 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22041 | 0.22041 | 0.22041 | 0.0 | 0.11 Output | 0.00025999 | 0.00025999 | 0.00025999 | 0.0 | 0.00 Modify | 1.5525 | 1.5525 | 1.5525 | 0.0 | 0.77 Other | | 0.1805 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367154.0 ave 367154 max 367154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367154 Ave neighs/atom = 45.894250 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 = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -51608.526 -51608.526 -51948.649 -51948.649 328.95381 328.95381 48675.116 48675.116 1650.4926 1650.4926 3000 -51593.055 -51593.055 -51939.642 -51939.642 335.20585 335.20585 48688.485 48688.485 1369.3334 1369.3334 Loop time of 203.335 on 1 procs for 1000 steps with 8000 atoms Performance: 0.425 ns/day, 56.482 hours/ns, 4.918 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.32 | 201.32 | 201.32 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22466 | 0.22466 | 0.22466 | 0.0 | 0.11 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 1.6022 | 1.6022 | 1.6022 | 0.0 | 0.79 Other | | 0.1842 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367244.0 ave 367244 max 367244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367244 Ave neighs/atom = 45.905500 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 = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI ank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -51635.345 -51635.345 -51954.288 -51954.288 308.46991 308.46991 48695.878 48695.878 -306.06905 -306.06905 4000 -51638.826 -51638.826 -51962.792 -51962.792 313.32748 313.32748 48673.961 48673.961 1276.3748 1276.3748 Loop time of 203.057 on 1 procs for 1000 steps with 8000 atoms Performance: 0.425 ns/day, 56.405 hours/ns, 4.925 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 | 201.04 | 201.04 | 201.04 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22253 | 0.22253 | 0.22253 | 0.0 | 0.11 Output | 0.00038603 | 0.00038603 | 0.00038603 | 0.0 | 0.00 Modify | 1.6105 | 1.6105 | 1.6105 | 0.0 | 0.79 Other | | 0.1861 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367332.0 ave 367332 max 367332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367332 Ave neighs/atom = 45.916500 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 = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -51638.826 -51638.826 -51962.792 -51962.792 313.32748 313.32748 48673.961 48673.961 1276.3748 1276.3748 5000 -51643.355 -51643.355 -51963.319 -51963.319 309.45758 309.45758 48678.524 48678.524 888.39678 888.39678 Loop time of 203.757 on 1 procs for 1000 steps with 8000 atoms Performance: 0.424 ns/day, 56.599 hours/ns, 4.908 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.75 | 201.75 | 201.75 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22061 | 0.22061 | 0.22061 | 0.0 | 0.11 Output | 0.00022329 | 0.00022329 | 0.00022329 | 0.0 | 0.00 Modify | 1.6053 | 1.6053 | 1.6053 | 0.0 | 0.79 Other | | 0.185 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367306.0 ave 367306 max 367306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367306 Ave neighs/atom = 45.913250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.461531599127, Press = 715.052018971696 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -51643.355 -51643.355 -51963.319 -51963.319 309.45758 309.45758 48678.524 48678.524 888.39678 888.39678 6000 -51633.717 -51633.717 -51962.556 -51962.556 318.0409 318.0409 48740.591 48740.591 -3322.7837 -3322.7837 Loop time of 199.128 on 1 procs for 1000 steps with 8000 atoms Performance: 0.434 ns/day, 55.313 hours/ns, 5.022 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.13 | 197.13 | 197.13 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21703 | 0.21703 | 0.21703 | 0.0 | 0.11 Output | 0.00030591 | 0.00030591 | 0.00030591 | 0.0 | 0.00 Modify | 1.6037 | 1.6037 | 1.6037 | 0.0 | 0.81 Other | | 0.1818 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367398.0 ave 367398 max 367398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367398 Ave neighs/atom = 45.924750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.716677623349, Press = 63.3705746146948 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -51633.717 -51633.717 -51962.556 -51962.556 318.0409 318.0409 48740.591 48740.591 -3322.7837 -3322.7837 7000 -51645.183 -51645.183 -51962.469 -51962.469 306.867 306.867 48723.417 48723.417 -2572.8972 -2572.8972 Loop time of 203.908 on 1 procs for 1000 steps with 8000 atoms Performance: 0.424 ns/day, 56.641 hours/ns, 4.904 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.87 | 201.87 | 201.87 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22259 | 0.22259 | 0.22259 | 0.0 | 0.11 Output | 0.00022517 | 0.00022517 | 0.00022517 | 0.0 | 0.00 Modify | 1.6343 | 1.6343 | 1.6343 | 0.0 | 0.80 Other | | 0.1842 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367354.0 ave 367354 max 367354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367354 Ave neighs/atom = 45.919250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.968300666042, Press = -21.1109493785375 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -51645.183 -51645.183 -51962.469 -51962.469 306.867 306.867 48723.417 48723.417 -2572.8972 -2572.8972 8000 -51634.805 -51634.805 -51955.349 -51955.349 310.0184 310.0184 48680.92 48680.92 877.81444 877.81444 Loop time of 196.011 on 1 procs for 1000 steps with 8000 atoms Performance: 0.441 ns/day, 54.447 hours/ns, 5.102 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 | 194.04 | 194.04 | 194.04 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21664 | 0.21664 | 0.21664 | 0.0 | 0.11 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 1.5691 | 1.5691 | 1.5691 | 0.0 | 0.80 Other | | 0.1798 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367336.0 ave 367336 max 367336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367336 Ave neighs/atom = 45.917000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.080961040274, Press = -6.19362950868311 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -51634.805 -51634.805 -51955.349 -51955.349 310.0184 310.0184 48680.92 48680.92 877.81444 877.81444 9000 -51641.59 -51641.59 -51970.611 -51970.611 318.21751 318.21751 48670.454 48670.454 1407.7283 1407.7283 Loop time of 196.741 on 1 procs for 1000 steps with 8000 atoms Performance: 0.439 ns/day, 54.650 hours/ns, 5.083 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.77 | 194.77 | 194.77 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21547 | 0.21547 | 0.21547 | 0.0 | 0.11 Output | 0.00021927 | 0.00021927 | 0.00021927 | 0.0 | 0.00 Modify | 1.5724 | 1.5724 | 1.5724 | 0.0 | 0.80 Other | | 0.1803 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367332.0 ave 367332 max 367332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367332 Ave neighs/atom = 45.916500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.014623877705, Press = 12.4177037097521 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -51641.59 -51641.59 -51970.611 -51970.611 318.21751 318.21751 48670.454 48670.454 1407.7283 1407.7283 10000 -51641.693 -51641.693 -51966.023 -51966.023 313.67969 313.67969 48703.095 48703.095 -677.64698 -677.64698 Loop time of 174.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.495 ns/day, 48.500 hours/ns, 5.727 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.88 | 172.88 | 172.88 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20366 | 0.20366 | 0.20366 | 0.0 | 0.12 Output | 0.00033521 | 0.00033521 | 0.00033521 | 0.0 | 0.00 Modify | 1.3534 | 1.3534 | 1.3534 | 0.0 | 0.78 Other | | 0.1645 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367446.0 ave 367446 max 367446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367446 Ave neighs/atom = 45.930750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.120981140428, Press = 13.2000847174169 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -51641.693 -51641.693 -51966.023 -51966.023 313.67969 313.67969 48703.095 48703.095 -677.64698 -677.64698 11000 -51633.369 -51633.369 -51963.043 -51963.043 318.8487 318.8487 48724.459 48724.459 -2337.1926 -2337.1926 Loop time of 203.635 on 1 procs for 1000 steps with 8000 atoms Performance: 0.424 ns/day, 56.565 hours/ns, 4.911 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.59 | 201.59 | 201.59 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0.22612 | 0.22612 | 0.22612 | 0.0 | 0.11 Output | 0.00022306 | 0.00022306 | 0.00022306 | 0.0 | 0.00 Modify | 1.6349 | 1.6349 | 1.6349 | 0.0 | 0.80 Other | | 0.1843 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367498.0 ave 367498 max 367498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367498 Ave neighs/atom = 45.937250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.124598887374, Press = -4.29551316308376 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -51675.531 -51675.531 -51984.093 -51984.093 298.43 298.43 48645.537 48645.537 2677.4847 2677.4847 12000 -51684.215 -51684.215 -51985.158 -51985.158 291.06127 291.06127 48704.228 48704.228 -2341.9933 -2341.9933 Loop time of 203.181 on 1 procs for 1000 steps with 8000 atoms Performance: 0.425 ns/day, 56.439 hours/ns, 4.922 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.13 | 201.13 | 201.13 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22691 | 0.22691 | 0.22691 | 0.0 | 0.11 Output | 0.00034999 | 0.00034999 | 0.00034999 | 0.0 | 0.00 Modify | 1.6381 | 1.6381 | 1.6381 | 0.0 | 0.81 Other | | 0.1831 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367572.0 ave 367572 max 367572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367572 Ave neighs/atom = 45.946500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.243706270881, Press = 12.9736755090242 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -51684.215 -51684.215 -51985.158 -51985.158 291.06127 291.06127 48704.228 48704.228 -2341.9933 -2341.9933 13000 -51677.123 -51677.123 -51978.164 -51978.164 291.15593 291.15593 48673.182 48673.182 366.14091 366.14091 Loop time of 201.996 on 1 procs for 1000 steps with 8000 atoms Performance: 0.428 ns/day, 56.110 hours/ns, 4.951 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.97 | 199.97 | 199.97 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22318 | 0.22318 | 0.22318 | 0.0 | 0.11 Output | 0.00022086 | 0.00022086 | 0.00022086 | 0.0 | 0.00 Modify | 1.616 | 1.616 | 1.616 | 0.0 | 0.80 Other | | 0.1827 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367534.0 ave 367534 max 367534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367534 Ave neighs/atom = 45.941750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.352431790249, Press = -2.37960847271544 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -51677.123 -51677.123 -51978.164 -51978.164 291.15593 291.15593 48673.182 48673.182 366.14091 366.14091 14000 -51684.853 -51684.853 -51983.174 -51983.174 288.5249 288.5249 48674.865 48674.865 -173.72796 -173.72796 Loop time of 202.291 on 1 procs for 1000 steps with 8000 atoms Performance: 0.427 ns/day, 56.192 hours/ns, 4.943 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.26 | 200.26 | 200.26 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22365 | 0.22365 | 0.22365 | 0.0 | 0.11 Output | 0.0002602 | 0.0002602 | 0.0002602 | 0.0 | 0.00 Modify | 1.6271 | 1.6271 | 1.6271 | 0.0 | 0.80 Other | | 0.1831 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367502.0 ave 367502 max 367502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367502 Ave neighs/atom = 45.937750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.290108164162, Press = 4.41963414349412 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -51684.853 -51684.853 -51983.174 -51983.174 288.5249 288.5249 48674.865 48674.865 -173.72796 -173.72796 15000 -51684.593 -51684.593 -51987.267 -51987.267 292.73495 292.73495 48677.159 48677.159 -214.49178 -214.49178 Loop time of 203.772 on 1 procs for 1000 steps with 8000 atoms Performance: 0.424 ns/day, 56.603 hours/ns, 4.907 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.72 | 201.72 | 201.72 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22566 | 0.22566 | 0.22566 | 0.0 | 0.11 Output | 0.00026781 | 0.00026781 | 0.00026781 | 0.0 | 0.00 Modify | 1.646 | 1.646 | 1.646 | 0.0 | 0.81 Other | | 0.185 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367504.0 ave 367504 max 367504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367504 Ave neighs/atom = 45.938000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.27257040086, Press = -1.49890461288376 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -51684.593 -51684.593 -51987.267 -51987.267 292.73495 292.73495 48677.159 48677.159 -214.49178 -214.49178 16000 -51681.239 -51681.239 -51988.676 -51988.676 297.34164 297.34164 48659.543 48659.543 1257.1818 1257.1818 Loop time of 203.268 on 1 procs for 1000 steps with 8000 atoms Performance: 0.425 ns/day, 56.463 hours/ns, 4.920 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.22 | 201.22 | 201.22 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22685 | 0.22685 | 0.22685 | 0.0 | 0.11 Output | 0.00035096 | 0.00035096 | 0.00035096 | 0.0 | 0.00 Modify | 1.6334 | 1.6334 | 1.6334 | 0.0 | 0.80 Other | | 0.1836 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367510.0 ave 367510 max 367510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367510 Ave neighs/atom = 45.938750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.120813213946, Press = 5.82355395845426 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -51681.239 -51681.239 -51988.676 -51988.676 297.34164 297.34164 48659.543 48659.543 1257.1818 1257.1818 17000 -51685.445 -51685.445 -51988.612 -51988.612 293.21226 293.21226 48714.498 48714.498 -3008.4412 -3008.4412 Loop time of 203.389 on 1 procs for 1000 steps with 8000 atoms Performance: 0.425 ns/day, 56.497 hours/ns, 4.917 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.33 | 201.33 | 201.33 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22646 | 0.22646 | 0.22646 | 0.0 | 0.11 Output | 0.00022791 | 0.00022791 | 0.00022791 | 0.0 | 0.00 Modify | 1.6489 | 1.6489 | 1.6489 | 0.0 | 0.81 Other | | 0.1865 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367570.0 ave 367570 max 367570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367570 Ave neighs/atom = 45.946250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.108516665008, Press = -4.28109099803041 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -51685.445 -51685.445 -51988.612 -51988.612 293.21226 293.21226 48714.498 48714.498 -3008.4412 -3008.4412 18000 -51677.867 -51677.867 -51984.141 -51984.141 296.21711 296.21711 48636.474 48636.474 2995.3347 2995.3347 Loop time of 201.632 on 1 procs for 1000 steps with 8000 atoms Performance: 0.429 ns/day, 56.009 hours/ns, 4.960 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.6 | 199.6 | 199.6 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22622 | 0.22622 | 0.22622 | 0.0 | 0.11 Output | 0.00031105 | 0.00031105 | 0.00031105 | 0.0 | 0.00 Modify | 1.6221 | 1.6221 | 1.6221 | 0.0 | 0.80 Other | | 0.1838 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367446.0 ave 367446 max 367446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367446 Ave neighs/atom = 45.930750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.008662095627, Press = 3.41844569091455 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -51677.867 -51677.867 -51984.141 -51984.141 296.21711 296.21711 48636.474 48636.474 2995.3347 2995.3347 19000 -51686.408 -51686.408 -51988.691 -51988.691 292.35721 292.35721 48704.281 48704.281 -2349.2665 -2349.2665 Loop time of 199.682 on 1 procs for 1000 steps with 8000 atoms Performance: 0.433 ns/day, 55.467 hours/ns, 5.008 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.67 | 197.67 | 197.67 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22823 | 0.22823 | 0.22823 | 0.0 | 0.11 Output | 0.00026523 | 0.00026523 | 0.00026523 | 0.0 | 0.00 Modify | 1.5991 | 1.5991 | 1.5991 | 0.0 | 0.80 Other | | 0.1804 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367596.0 ave 367596 max 367596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367596 Ave neighs/atom = 45.949500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.990607006415, Press = 1.50252762064764 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -51686.408 -51686.408 -51988.691 -51988.691 292.35721 292.35721 48704.281 48704.281 -2349.2665 -2349.2665 20000 -51679.12 -51679.12 -51984.706 -51984.706 295.55163 295.55163 48650.326 48650.326 1806.4736 1806.4736 Loop time of 171.659 on 1 procs for 1000 steps with 8000 atoms Performance: 0.503 ns/day, 47.683 hours/ns, 5.825 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 | 169.99 | 169.99 | 169.99 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20346 | 0.20346 | 0.20346 | 0.0 | 0.12 Output | 0.00027285 | 0.00027285 | 0.00027285 | 0.0 | 0.00 Modify | 1.3056 | 1.3056 | 1.3056 | 0.0 | 0.76 Other | | 0.1588 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367538.0 ave 367538 max 367538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367538 Ave neighs/atom = 45.942250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.9773797856, Press = -0.319158040687065 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -51679.12 -51679.12 -51984.706 -51984.706 295.55163 295.55163 48650.326 48650.326 1806.4736 1806.4736 21000 -51677.674 -51677.674 -51982.979 -51982.979 295.27966 295.27966 48692.037 48692.037 -1044.299 -1044.299 Loop time of 190.035 on 1 procs for 1000 steps with 8000 atoms Performance: 0.455 ns/day, 52.788 hours/ns, 5.262 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 | 188.14 | 188.14 | 188.14 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22002 | 0.22002 | 0.22002 | 0.0 | 0.12 Output | 0.00035091 | 0.00035091 | 0.00035091 | 0.0 | 0.00 Modify | 1.5059 | 1.5059 | 1.5059 | 0.0 | 0.79 Other | | 0.1731 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367564.0 ave 367564 max 367564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367564 Ave neighs/atom = 45.945500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.013474398917, Press = 4.16047438200332 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -51677.674 -51677.674 -51982.979 -51982.979 295.27966 295.27966 48692.037 48692.037 -1044.299 -1044.299 22000 -51680.482 -51680.482 -51980.836 -51980.836 290.49133 290.49133 48674.309 48674.309 189.29295 189.29295 Loop time of 203.598 on 1 procs for 1000 steps with 8000 atoms Performance: 0.424 ns/day, 56.555 hours/ns, 4.912 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.53 | 201.53 | 201.53 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23104 | 0.23104 | 0.23104 | 0.0 | 0.11 Output | 0.00031156 | 0.00031156 | 0.00031156 | 0.0 | 0.00 Modify | 1.6468 | 1.6468 | 1.6468 | 0.0 | 0.81 Other | | 0.1851 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367496.0 ave 367496 max 367496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367496 Ave neighs/atom = 45.937000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.018569727663, Press = -2.43252434581502 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -51680.482 -51680.482 -51980.836 -51980.836 290.49133 290.49133 48674.309 48674.309 189.29295 189.29295 23000 -51681.865 -51681.865 -51987.246 -51987.246 295.35352 295.35352 48662.36 48662.36 1020.0889 1020.0889 Loop time of 171.405 on 1 procs for 1000 steps with 8000 atoms Performance: 0.504 ns/day, 47.612 hours/ns, 5.834 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.73 | 169.73 | 169.73 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20388 | 0.20388 | 0.20388 | 0.0 | 0.12 Output | 0.00028074 | 0.00028074 | 0.00028074 | 0.0 | 0.00 Modify | 1.31 | 1.31 | 1.31 | 0.0 | 0.76 Other | | 0.1597 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367494.0 ave 367494 max 367494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367494 Ave neighs/atom = 45.936750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.106620624694, Press = 5.94912845938796 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -51681.865 -51681.865 -51987.246 -51987.246 295.35352 295.35352 48662.36 48662.36 1020.0889 1020.0889 24000 -51674.069 -51674.069 -51982.43 -51982.43 298.23607 298.23607 48715.45 48715.45 -2628.58 -2628.58 Loop time of 171.515 on 1 procs for 1000 steps with 8000 atoms Performance: 0.504 ns/day, 47.643 hours/ns, 5.830 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.83 | 169.83 | 169.83 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20493 | 0.20493 | 0.20493 | 0.0 | 0.12 Output | 0.00022155 | 0.00022155 | 0.00022155 | 0.0 | 0.00 Modify | 1.316 | 1.316 | 1.316 | 0.0 | 0.77 Other | | 0.1603 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367496.0 ave 367496 max 367496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367496 Ave neighs/atom = 45.937000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.139718581346, Press = -4.00933368016487 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -51674.069 -51674.069 -51982.43 -51982.43 298.23607 298.23607 48715.45 48715.45 -2628.58 -2628.58 25000 -51684.672 -51684.672 -51984.966 -51984.966 290.43297 290.43297 48650.369 48650.369 1605.6326 1605.6326 Loop time of 183.463 on 1 procs for 1000 steps with 8000 atoms Performance: 0.471 ns/day, 50.962 hours/ns, 5.451 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 | 181.64 | 181.64 | 181.64 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21449 | 0.21449 | 0.21449 | 0.0 | 0.12 Output | 0.00027287 | 0.00027287 | 0.00027287 | 0.0 | 0.00 Modify | 1.4399 | 1.4399 | 1.4399 | 0.0 | 0.78 Other | | 0.1695 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367522.0 ave 367522 max 367522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367522 Ave neighs/atom = 45.940250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.212059277775, Press = 2.87880305333389 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -51684.672 -51684.672 -51984.966 -51984.966 290.43297 290.43297 48650.369 48650.369 1605.6326 1605.6326 26000 -51679.311 -51679.311 -51984.896 -51984.896 295.55037 295.55037 48694.282 48694.282 -1428.7715 -1428.7715 Loop time of 201.355 on 1 procs for 1000 steps with 8000 atoms Performance: 0.429 ns/day, 55.932 hours/ns, 4.966 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.31 | 199.31 | 199.31 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23134 | 0.23134 | 0.23134 | 0.0 | 0.11 Output | 0.00061309 | 0.00061309 | 0.00061309 | 0.0 | 0.00 Modify | 1.6286 | 1.6286 | 1.6286 | 0.0 | 0.81 Other | | 0.1833 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367494.0 ave 367494 max 367494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367494 Ave neighs/atom = 45.936750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.210463781937, Press = 0.298579228223674 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -51679.311 -51679.311 -51984.896 -51984.896 295.55037 295.55037 48694.282 48694.282 -1428.7715 -1428.7715 27000 -51689.45 -51689.45 -51987.828 -51987.828 288.58011 288.58011 48653.192 48653.192 1271.8843 1271.8843 Loop time of 204.151 on 1 procs for 1000 steps with 8000 atoms Performance: 0.423 ns/day, 56.709 hours/ns, 4.898 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.11 | 202.11 | 202.11 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22989 | 0.22989 | 0.22989 | 0.0 | 0.11 Output | 0.00024288 | 0.00024288 | 0.00024288 | 0.0 | 0.00 Modify | 1.6331 | 1.6331 | 1.6331 | 0.0 | 0.80 Other | | 0.1824 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367502.0 ave 367502 max 367502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367502 Ave neighs/atom = 45.937750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.159139427541, Press = 1.14873221801401 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -51689.45 -51689.45 -51987.828 -51987.828 288.58011 288.58011 48653.192 48653.192 1271.8843 1271.8843 28000 -51676.837 -51676.837 -51980.732 -51980.732 293.91659 293.91659 48714.862 48714.862 -2938.4454 -2938.4454 Loop time of 192.431 on 1 procs for 1000 steps with 8000 atoms Performance: 0.449 ns/day, 53.453 hours/ns, 5.197 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 | 190.51 | 190.51 | 190.51 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22189 | 0.22189 | 0.22189 | 0.0 | 0.12 Output | 0.00022239 | 0.00022239 | 0.00022239 | 0.0 | 0.00 Modify | 1.5195 | 1.5195 | 1.5195 | 0.0 | 0.79 Other | | 0.1753 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367478.0 ave 367478 max 367478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367478 Ave neighs/atom = 45.934750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.137751035589, Press = 0.952712851883989 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -51676.837 -51676.837 -51980.732 -51980.732 293.91659 293.91659 48714.862 48714.862 -2938.4454 -2938.4454 29000 -51684.157 -51684.157 -51987.804 -51987.804 293.67577 293.67577 48618.86 48618.86 3898.8124 3898.8124 Loop time of 171.815 on 1 procs for 1000 steps with 8000 atoms Performance: 0.503 ns/day, 47.726 hours/ns, 5.820 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 | 170.13 | 170.13 | 170.13 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2059 | 0.2059 | 0.2059 | 0.0 | 0.12 Output | 0.00023674 | 0.00023674 | 0.00023674 | 0.0 | 0.00 Modify | 1.3156 | 1.3156 | 1.3156 | 0.0 | 0.77 Other | | 0.1591 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367456.0 ave 367456 max 367456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367456 Ave neighs/atom = 45.932000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.144741303996, Press = -0.679233816032496 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -51684.157 -51684.157 -51987.804 -51987.804 293.67577 293.67577 48618.86 48618.86 3898.8124 3898.8124 30000 -51678.105 -51678.105 -51983.106 -51983.106 294.98565 294.98565 48705.384 48705.384 -2287.5618 -2287.5618 Loop time of 172.049 on 1 procs for 1000 steps with 8000 atoms Performance: 0.502 ns/day, 47.791 hours/ns, 5.812 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 | 170.36 | 170.36 | 170.36 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20793 | 0.20793 | 0.20793 | 0.0 | 0.12 Output | 0.00022233 | 0.00022233 | 0.00022233 | 0.0 | 0.00 Modify | 1.3234 | 1.3234 | 1.3234 | 0.0 | 0.77 Other | | 0.16 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367508.0 ave 367508 max 367508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367508 Ave neighs/atom = 45.938500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.132106229363, Press = 2.71919377782402 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -51678.105 -51678.105 -51983.106 -51983.106 294.98565 294.98565 48705.384 48705.384 -2287.5618 -2287.5618 31000 -51685.473 -51685.473 -51986.029 -51986.029 290.68582 290.68582 48661.154 48661.154 924.52168 924.52168 Loop time of 177.132 on 1 procs for 1000 steps with 8000 atoms Performance: 0.488 ns/day, 49.203 hours/ns, 5.645 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 | 175.39 | 175.39 | 175.39 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21026 | 0.21026 | 0.21026 | 0.0 | 0.12 Output | 0.00026572 | 0.00026572 | 0.00026572 | 0.0 | 0.00 Modify | 1.3702 | 1.3702 | 1.3702 | 0.0 | 0.77 Other | | 0.1637 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367452.0 ave 367452 max 367452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367452 Ave neighs/atom = 45.931500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.069601032923, Press = -0.864586818302536 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -51685.473 -51685.473 -51986.029 -51986.029 290.68582 290.68582 48661.154 48661.154 924.52168 924.52168 32000 -51678.277 -51678.277 -51986.148 -51986.148 297.7617 297.7617 48674.603 48674.603 -4.0652833 -4.0652833 Loop time of 194.553 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.043 hours/ns, 5.140 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 | 192.61 | 192.61 | 192.61 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22039 | 0.22039 | 0.22039 | 0.0 | 0.11 Output | 0.00030957 | 0.00030957 | 0.00030957 | 0.0 | 0.00 Modify | 1.5499 | 1.5499 | 1.5499 | 0.0 | 0.80 Other | | 0.1757 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367516.0 ave 367516 max 367516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367516 Ave neighs/atom = 45.939500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.042716621018, Press = 2.23146777217785 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -51678.277 -51678.277 -51986.148 -51986.148 297.7617 297.7617 48674.603 48674.603 -4.0652833 -4.0652833 33000 -51685.921 -51685.921 -51983.48 -51983.48 287.78756 287.78756 48682.063 48682.063 -551.02805 -551.02805 Loop time of 196.218 on 1 procs for 1000 steps with 8000 atoms Performance: 0.440 ns/day, 54.505 hours/ns, 5.096 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.25 | 194.25 | 194.25 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2235 | 0.2235 | 0.2235 | 0.0 | 0.11 Output | 0.00026507 | 0.00026507 | 0.00026507 | 0.0 | 0.00 Modify | 1.5645 | 1.5645 | 1.5645 | 0.0 | 0.80 Other | | 0.1762 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367488.0 ave 367488 max 367488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367488 Ave neighs/atom = 45.936000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.042431690845, Press = -1.14473371350927 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -51685.921 -51685.921 -51983.48 -51983.48 287.78756 287.78756 48682.063 48682.063 -551.02805 -551.02805 34000 -51679.351 -51679.351 -51985.063 -51985.063 295.67334 295.67334 48631.75 48631.75 3165.7641 3165.7641 Loop time of 181.522 on 1 procs for 1000 steps with 8000 atoms Performance: 0.476 ns/day, 50.423 hours/ns, 5.509 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.74 | 179.74 | 179.74 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21102 | 0.21102 | 0.21102 | 0.0 | 0.12 Output | 0.00035351 | 0.00035351 | 0.00035351 | 0.0 | 0.00 Modify | 1.4051 | 1.4051 | 1.4051 | 0.0 | 0.77 Other | | 0.1657 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367508.0 ave 367508 max 367508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367508 Ave neighs/atom = 45.938500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.017184015306, Press = 4.53368867382622 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -51679.351 -51679.351 -51985.063 -51985.063 295.67334 295.67334 48631.75 48631.75 3165.7641 3165.7641 35000 -51688.208 -51688.208 -51985.89 -51985.89 287.90727 287.90727 48705.027 48705.027 -2430.8377 -2430.8377 Loop time of 203.918 on 1 procs for 1000 steps with 8000 atoms Performance: 0.424 ns/day, 56.644 hours/ns, 4.904 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.85 | 201.85 | 201.85 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23125 | 0.23125 | 0.23125 | 0.0 | 0.11 Output | 0.00032362 | 0.00032362 | 0.00032362 | 0.0 | 0.00 Modify | 1.651 | 1.651 | 1.651 | 0.0 | 0.81 Other | | 0.1839 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367558.0 ave 367558 max 367558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367558 Ave neighs/atom = 45.944750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.985059223636, Press = -0.638134522594183 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -51688.208 -51688.208 -51985.89 -51985.89 287.90727 287.90727 48705.027 48705.027 -2430.8377 -2430.8377 36000 -51683.591 -51683.591 -51985.752 -51985.752 292.23866 292.23866 48646.723 48646.723 2262.395 2262.395 Loop time of 190.016 on 1 procs for 1000 steps with 8000 atoms Performance: 0.455 ns/day, 52.782 hours/ns, 5.263 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 | 188.12 | 188.12 | 188.12 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21788 | 0.21788 | 0.21788 | 0.0 | 0.11 Output | 0.00027796 | 0.00027796 | 0.00027796 | 0.0 | 0.00 Modify | 1.5032 | 1.5032 | 1.5032 | 0.0 | 0.79 Other | | 0.1725 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367446.0 ave 367446 max 367446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367446 Ave neighs/atom = 45.930750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.980926942445, Press = 1.3173988145795 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -51683.591 -51683.591 -51985.752 -51985.752 292.23866 292.23866 48646.723 48646.723 2262.395 2262.395 37000 -51674.907 -51674.907 -51980.913 -51980.913 295.95736 295.95736 48696.101 48696.101 -1392.9002 -1392.9002 Loop time of 183.311 on 1 procs for 1000 steps with 8000 atoms Performance: 0.471 ns/day, 50.920 hours/ns, 5.455 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 | 181.5 | 181.5 | 181.5 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21473 | 0.21473 | 0.21473 | 0.0 | 0.12 Output | 0.00022479 | 0.00022479 | 0.00022479 | 0.0 | 0.00 Modify | 1.4286 | 1.4286 | 1.4286 | 0.0 | 0.78 Other | | 0.1676 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367516.0 ave 367516 max 367516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367516 Ave neighs/atom = 45.939500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.995585613161, Press = 0.800563589552086 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -51674.907 -51674.907 -51980.913 -51980.913 295.95736 295.95736 48696.101 48696.101 -1392.9002 -1392.9002 38000 -51681.892 -51681.892 -51985.424 -51985.424 293.56528 293.56528 48651.673 48651.673 1763.8527 1763.8527 Loop time of 171.558 on 1 procs for 1000 steps with 8000 atoms Performance: 0.504 ns/day, 47.655 hours/ns, 5.829 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.89 | 169.89 | 169.89 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20462 | 0.20462 | 0.20462 | 0.0 | 0.12 Output | 0.00022107 | 0.00022107 | 0.00022107 | 0.0 | 0.00 Modify | 1.3057 | 1.3057 | 1.3057 | 0.0 | 0.76 Other | | 0.1591 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367396.0 ave 367396 max 367396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367396 Ave neighs/atom = 45.924500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.022207146674, Press = 0.48721952955702 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -51681.892 -51681.892 -51985.424 -51985.424 293.56528 293.56528 48651.673 48651.673 1763.8527 1763.8527 39000 -51682.053 -51682.053 -51983.524 -51983.524 291.57174 291.57174 48712.656 48712.656 -2774.0573 -2774.0573 Loop time of 171.555 on 1 procs for 1000 steps with 8000 atoms Performance: 0.504 ns/day, 47.654 hours/ns, 5.829 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.88 | 169.88 | 169.88 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20357 | 0.20357 | 0.20357 | 0.0 | 0.12 Output | 0.00022273 | 0.00022273 | 0.00022273 | 0.0 | 0.00 Modify | 1.309 | 1.309 | 1.309 | 0.0 | 0.76 Other | | 0.159 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367508.0 ave 367508 max 367508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367508 Ave neighs/atom = 45.938500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.02908944878, Press = 2.39353011781546 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -51682.053 -51682.053 -51983.524 -51983.524 291.57174 291.57174 48712.656 48712.656 -2774.0573 -2774.0573 40000 -51680.045 -51680.045 -51987.135 -51987.135 297.00599 297.00599 48651.028 48651.028 1678.7105 1678.7105 Loop time of 175.244 on 1 procs for 1000 steps with 8000 atoms Performance: 0.493 ns/day, 48.679 hours/ns, 5.706 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 | 173.54 | 173.54 | 173.54 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20424 | 0.20424 | 0.20424 | 0.0 | 0.12 Output | 0.00021963 | 0.00021963 | 0.00021963 | 0.0 | 0.00 Modify | 1.3416 | 1.3416 | 1.3416 | 0.0 | 0.77 Other | | 0.1604 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367466.0 ave 367466 max 367466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367466 Ave neighs/atom = 45.933250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.020918068299, Press = -1.8243947845851 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -51680.045 -51680.045 -51987.135 -51987.135 297.00599 297.00599 48651.028 48651.028 1678.7105 1678.7105 41000 -51681.897 -51681.897 -51984.176 -51984.176 292.35252 292.35252 48679.102 48679.102 -450.46823 -450.46823 Loop time of 172 on 1 procs for 1000 steps with 8000 atoms Performance: 0.502 ns/day, 47.778 hours/ns, 5.814 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.33 | 170.33 | 170.33 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20276 | 0.20276 | 0.20276 | 0.0 | 0.12 Output | 0.00022121 | 0.00022121 | 0.00022121 | 0.0 | 0.00 Modify | 1.3129 | 1.3129 | 1.3129 | 0.0 | 0.76 Other | | 0.1588 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367516.0 ave 367516 max 367516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367516 Ave neighs/atom = 45.939500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.006856722699, Press = 2.61716645641604 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -51681.897 -51681.897 -51984.176 -51984.176 292.35252 292.35252 48679.102 48679.102 -450.46823 -450.46823 42000 -51677.374 -51677.374 -51982.18 -51982.18 294.79767 294.79767 48681.896 48681.896 -447.00752 -447.00752 Loop time of 171.248 on 1 procs for 1000 steps with 8000 atoms Performance: 0.505 ns/day, 47.569 hours/ns, 5.839 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 | 169.59 | 169.59 | 169.59 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20036 | 0.20036 | 0.20036 | 0.0 | 0.12 Output | 0.00022274 | 0.00022274 | 0.00022274 | 0.0 | 0.00 Modify | 1.3036 | 1.3036 | 1.3036 | 0.0 | 0.76 Other | | 0.1575 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367540.0 ave 367540 max 367540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367540 Ave neighs/atom = 45.942500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.980078233531, Press = -0.695014919000032 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -51677.374 -51677.374 -51982.18 -51982.18 294.79767 294.79767 48681.896 48681.896 -447.00752 -447.00752 43000 -51681.991 -51681.991 -51983.344 -51983.344 291.45829 291.45829 48667.088 48667.088 530.5485 530.5485 Loop time of 171.153 on 1 procs for 1000 steps with 8000 atoms Performance: 0.505 ns/day, 47.542 hours/ns, 5.843 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.49 | 169.49 | 169.49 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19737 | 0.19737 | 0.19737 | 0.0 | 0.12 Output | 0.00022048 | 0.00022048 | 0.00022048 | 0.0 | 0.00 Modify | 1.3041 | 1.3041 | 1.3041 | 0.0 | 0.76 Other | | 0.1568 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367510.0 ave 367510 max 367510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367510 Ave neighs/atom = 45.938750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.984057369659, Press = 1.66054654638236 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -51681.991 -51681.991 -51983.344 -51983.344 291.45829 291.45829 48667.088 48667.088 530.5485 530.5485 44000 -51675.187 -51675.187 -51983.624 -51983.624 298.3094 298.3094 48688.308 48688.308 -976.81653 -976.81653 Loop time of 171.259 on 1 procs for 1000 steps with 8000 atoms Performance: 0.505 ns/day, 47.572 hours/ns, 5.839 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.59 | 169.59 | 169.59 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1991 | 0.1991 | 0.1991 | 0.0 | 0.12 Output | 0.00021995 | 0.00021995 | 0.00021995 | 0.0 | 0.00 Modify | 1.3084 | 1.3084 | 1.3084 | 0.0 | 0.76 Other | | 0.1592 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367522.0 ave 367522 max 367522 min Histogram: 1 0 0 0 0 0 Total # of neighbors = 367574 Ave neighs/atom = 45.946750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.042980168413, Press = 1.48925864144838 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -51727.248 -51727.248 -52008.271 -52008.271 271.79511 271.79511 48641.328 48641.328 1135.9964 1135.9964 45000 -51721.711 -51721.711 -52007.686 -52007.686 276.58461 276.58461 48666.103 48666.103 -515.13618 -515.13618 Loop time of 171.665 on 1 procs for 1000 steps with 8000 atoms Performance: 0.503 ns/day, 47.685 hours/ns, 5.825 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.99 | 169.99 | 169.99 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19774 | 0.19774 | 0.19774 | 0.0 | 0.12 Output | 0.000279 | 0.000279 | 0.000279 | 0.0 | 0.00 Modify | 1.3148 | 1.3148 | 1.3148 | 0.0 | 0.77 Other | | 0.1636 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367676.0 ave 367676 max 367676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367676 Ave neighs/atom = 45.959500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.034436720887, Press = 0.829035802657213 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -51721.711 -51721.711 -52007.686 -52007.686 276.58461 276.58461 48666.103 48666.103 -515.13618 -515.13618 46000 -51727.095 -51727.095 -52006.264 -52006.264 270.002 270.002 48665.708 48665.708 -744.57363 -744.57363 Loop time of 168.917 on 1 procs for 1000 steps with 8000 atoms Performance: 0.511 ns/day, 46.922 hours/ns, 5.920 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 | 167.26 | 167.26 | 167.26 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19698 | 0.19698 | 0.19698 | 0.0 | 0.12 Output | 0.00020842 | 0.00020842 | 0.00020842 | 0.0 | 0.00 Modify | 1.2945 | 1.2945 | 1.2945 | 0.0 | 0.77 Other | | 0.1614 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367638.0 ave 367638 max 367638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367638 Ave neighs/atom = 45.954750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.00431785308, Press = 1.81397122035446 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -51727.095 -51727.095 -52006.264 -52006.264 270.002 270.002 48665.708 48665.708 -744.57363 -744.57363 47000 -51725.113 -51725.113 -52004.224 -52004.224 269.94651 269.94651 48629.492 48629.492 2005.3668 2005.3668 Loop time of 162.623 on 1 procs for 1000 steps with 8000 atoms Performance: 0.531 ns/day, 45.173 hours/ns, 6.149 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 | 161.01 | 161.01 | 161.01 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19624 | 0.19624 | 0.19624 | 0.0 | 0.12 Output | 0.00027277 | 0.00027277 | 0.00027277 | 0.0 | 0.00 Modify | 1.2623 | 1.2623 | 1.2623 | 0.0 | 0.78 Other | | 0.1573 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367638.0 ave 367638 max 367638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367638 Ave neighs/atom = 45.954750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.02474927931, Press = 1.37302420231995 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -51725.113 -51725.113 -52004.224 -52004.224 269.94651 269.94651 48629.492 48629.492 2005.3668 2005.3668 48000 -51717.37 -51717.37 -52001.215 -52001.215 274.52377 274.52377 48677.414 48677.414 -1278.4231 -1278.4231 Loop time of 162.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.533 ns/day, 45.056 hours/ns, 6.165 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 | 160.59 | 160.59 | 160.59 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19481 | 0.19481 | 0.19481 | 0.0 | 0.12 Output | 0.00022282 | 0.00022282 | 0.00022282 | 0.0 | 0.00 Modify | 1.2631 | 1.2631 | 1.2631 | 0.0 | 0.78 Other | | 0.1572 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367640.0 ave 367640 max 367640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367640 Ave neighs/atom = 45.955000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.048354995381, Press = -0.218336725840876 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -51717.37 -51717.37 -52001.215 -52001.215 274.52377 274.52377 48677.414 48677.414 -1278.4231 -1278.4231 49000 -51724.377 -51724.377 -52008.625 -52008.625 274.91478 274.91478 48678.249 48678.249 -1522.376 -1522.376 Loop time of 162.321 on 1 procs for 1000 steps with 8000 atoms Performance: 0.532 ns/day, 45.089 hours/ns, 6.161 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 | 160.7 | 160.7 | 160.7 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19766 | 0.19766 | 0.19766 | 0.0 | 0.12 Output | 0.00026687 | 0.00026687 | 0.00026687 | 0.0 | 0.00 Modify | 1.2666 | 1.2666 | 1.2666 | 0.0 | 0.78 Other | | 0.1566 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367612.0 ave 367612 max 367612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367612 Ave neighs/atom = 45.951500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.082196012791, Press = 2.35700362533823 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -51724.377 -51724.377 -52008.625 -52008.625 274.91478 274.91478 48678.249 48678.249 -1522.376 -1522.376 50000 -51717.73 -51717.73 -52001.674 -52001.674 274.62065 274.62065 48630.934 48630.934 2205.014 2205.014 Loop time of 162.105 on 1 procs for 1000 steps with 8000 atoms Performance: 0.533 ns/day, 45.029 hours/ns, 6.169 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 | 160.5 | 160.5 | 160.5 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19511 | 0.19511 | 0.19511 | 0.0 | 0.12 Output | 0.00027748 | 0.00027748 | 0.00027748 | 0.0 | 0.00 Modify | 1.2581 | 1.2581 | 1.2581 | 0.0 | 0.78 Other | | 0.1567 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367674.0 ave 367674 max 367674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367674 Ave neighs/atom = 45.959250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.090146698961, Press = 1.44613556247425 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -51717.73 -51717.73 -52001.674 -52001.674 274.62065 274.62065 48630.934 48630.934 2205.014 2205.014 51000 -51724.369 -51724.369 -52005.606 -52005.606 272.00229 272.00229 48661.826 48661.826 -241.85501 -241.85501 Loop time of 161.548 on 1 procs for 1000 steps with 8000 atoms Performance: 0.535 ns/day, 44.874 hours/ns, 6.190 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 | 159.94 | 159.94 | 159.94 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19594 | 0.19594 | 0.19594 | 0.0 | 0.12 Output | 0.00021075 | 0.00021075 | 0.00021075 | 0.0 | 0.00 Modify | 1.2523 | 1.2523 | 1.2523 | 0.0 | 0.78 Other | | 0.1554 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367616.0 ave 367616 max 367616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367616 Ave neighs/atom = 45.952000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.106236230597, Press = 0.666739610866112 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -51724.369 -51724.369 -52005.606 -52005.606 272.00229 272.00229 48661.826 48661.826 -241.85501 -241.85501 52000 -51723.37 -51723.37 -52010.235 -52010.235 277.44507 277.44507 48662.604 48662.604 -435.71832 -435.71832 Loop time of 161.928 on 1 procs for 1000 steps with 8000 atoms Performance: 0.534 ns/day, 44.980 hours/ns, 6.176 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 | 160.32 | 160.32 | 160.32 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19743 | 0.19743 | 0.19743 | 0.0 | 0.12 Output | 0.00021121 | 0.00021121 | 0.00021121 | 0.0 | 0.00 Modify | 1.2545 | 1.2545 | 1.2545 | 0.0 | 0.77 Other | | 0.1566 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367664.0 ave 367664 max 367664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367664 Ave neighs/atom = 45.958000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.109955586432, Press = 1.34569371364508 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -51723.37 -51723.37 -52010.235 -52010.235 277.44507 277.44507 48662.604 48662.604 -435.71832 -435.71832 53000 -51717.958 -51717.958 -52003.134 -52003.134 275.81156 275.81156 48649.167 48649.167 743.00282 743.00282 Loop time of 161.729 on 1 procs for 1000 steps with 8000 atoms Performance: 0.534 ns/day, 44.925 hours/ns, 6.183 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 | 160.12 | 160.12 | 160.12 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19478 | 0.19478 | 0.19478 | 0.0 | 0.12 Output | 0.00020807 | 0.00020807 | 0.00020807 | 0.0 | 0.00 Modify | 1.2556 | 1.2556 | 1.2556 | 0.0 | 0.78 Other | | 0.1581 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367642.0 ave 367642 max 367642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367642 Ave neighs/atom = 45.955250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.112698596119, Press = 1.26530040886457 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -51717.958 -51717.958 -52003.134 -52003.134 275.81156 275.81156 48649.167 48649.167 743.00282 743.00282 54000 -51723.467 -51723.467 -52004.22 -52004.22 271.53439 271.53439 48655.674 48655.674 70.864584 70.864584 Loop time of 162.405 on 1 procs for 1000 steps with 8000 atoms Performance: 0.532 ns/day, 45.113 hours/ns, 6.157 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 | 160.79 | 160.79 | 160.79 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19547 | 0.19547 | 0.19547 | 0.0 | 0.12 Output | 0.00033911 | 0.00033911 | 0.00033911 | 0.0 | 0.00 Modify | 1.2621 | 1.2621 | 1.2621 | 0.0 | 0.78 Other | | 0.1588 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 367652.0 ave 367652 max 367652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367652 Ave neighs/atom = 45.956500 Neighbor list builds = 0 Dangerous builds = 0 48658.0444869987 LAMMPS calculation completed