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 = 4.0415970 4.0415970 4.0415970 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.415970 40.415970 40.415970) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.415970 40.415970 40.415970) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66017.4928574219 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_992900971352_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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.525 | 4.525 | 4.525 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13348.299 -13348.299 -13479.155 -13479.155 253.15 253.15 66017.493 66017.493 2117.166 2117.166 1000 -13197.81 -13197.81 -13339.904 -13339.904 274.8903 274.8903 68002.955 68002.955 -986.56224 -986.56224 Loop time of 267.281 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.245 hours/ns, 3.741 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 | 266.93 | 266.93 | 266.93 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034571 | 0.034571 | 0.034571 | 0.0 | 0.01 Output | 0.00018872 | 0.00018872 | 0.00018872 | 0.0 | 0.00 Modify | 0.28279 | 0.28279 | 0.28279 | 0.0 | 0.11 Other | | 0.03284 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 216000.0 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54.000000 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13197.81 -13197.81 -13339.904 -13339.904 274.8903 274.8903 68002.955 68002.955 -986.56224 -986.56224 2000 -13216.575 -13216.575 -13344.812 -13344.812 248.08314 248.08314 67924.983 67924.983 -505.85325 -505.85325 Loop time of 266.953 on 1 procs for 1000 steps with 4000 atoms Performance: 0.324 ns/day, 74.154 hours/ns, 3.746 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 | 266.6 | 266.6 | 266.6 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036734 | 0.036734 | 0.036734 | 0.0 | 0.01 Output | 0.0001238 | 0.0001238 | 0.0001238 | 0.0 | 0.00 Modify | 0.28163 | 0.28163 | 0.28163 | 0.0 | 0.11 Other | | 0.0331 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 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: 215758.0 ave 215758 max 215758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215758 Ave neighs/atom = 53.939500 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13216.575 -13216.575 -13344.812 -13344.812 248.08314 248.08314 67924.983 67924.983 -505.85325 -505.85325 3000 -13205.572 -13205.572 -13335.517 -13335.517 251.38674 251.38674 67985.005 67985.005 -263.41969 -263.41969 Loop time of 266.866 on 1 procs for 1000 steps with 4000 atoms Performance: 0.324 ns/day, 74.129 hours/ns, 3.747 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.51 | 266.51 | 266.51 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036602 | 0.036602 | 0.036602 | 0.0 | 0.01 Output | 0.0001299 | 0.0001299 | 0.0001299 | 0.0 | 0.00 Modify | 0.28253 | 0.28253 | 0.28253 | 0.0 | 0.11 Other | | 0.03375 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 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: 215750.0 ave 215750 max 215750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215750 Ave neighs/atom = 53.937500 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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 rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13205.572 -13205.572 -13335.517 -13335.517 251.38674 251.38674 67985.005 67985.005 -263.41969 -263.41969 4000 -13212.326 -13212.326 -13339.68 -13339.68 246.37501 246.37501 67922.808 67922.808 126.28454 126.28454 Loop time of 266.969 on 1 procs for 1000 steps with 4000 atoms Performance: 0.324 ns/day, 74.158 hours/ns, 3.746 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 | 266.62 | 266.62 | 266.62 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036076 | 0.036076 | 0.036076 | 0.0 | 0.01 Output | 0.00012911 | 0.00012911 | 0.00012911 | 0.0 | 0.00 Modify | 0.27979 | 0.27979 | 0.27979 | 0.0 | 0.10 Other | | 0.03305 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 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: 215716.0 ave 215716 max 215716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215716 Ave neighs/atom = 53.929000 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13212.326 -13212.326 -13339.68 -13339.68 246.37501 246.37501 67922.808 67922.808 126.28454 126.28454 5000 -13209.529 -13209.529 -13336.459 -13336.459 245.55455 245.55455 67945.136 67945.136 342.91714 342.91714 Loop time of 267.188 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.219 hours/ns, 3.743 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 | 266.84 | 266.84 | 266.84 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036538 | 0.036538 | 0.036538 | 0.0 | 0.01 Output | 9.5373e-05 | 9.5373e-05 | 9.5373e-05 | 0.0 | 0.00 Modify | 0.28088 | 0.28088 | 0.28088 | 0.0 | 0.11 Other | | 0.03236 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4168.00 ave 4168 max 4168 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: 215744.0 ave 215744 max 215744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215744 Ave neighs/atom = 53.936000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.436827805585, Press = 60.8876197949384 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13209.529 -13209.529 -13336.459 -13336.459 245.55455 245.55455 67945.136 67945.136 342.91714 342.91714 6000 -13209.306 -13209.306 -13341.548 -13341.548 255.83173 255.83173 67948.264 67948.264 -260.44277 -260.44277 Loop time of 268.585 on 1 procs for 1000 steps with 4000 atoms Performance: 0.322 ns/day, 74.607 hours/ns, 3.723 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 | 268.22 | 268.22 | 268.22 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037058 | 0.037058 | 0.037058 | 0.0 | 0.01 Output | 9.0626e-05 | 9.0626e-05 | 9.0626e-05 | 0.0 | 0.00 Modify | 0.29439 | 0.29439 | 0.29439 | 0.0 | 0.11 Other | | 0.0352 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 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: 215742.0 ave 215742 max 215742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215742 Ave neighs/atom = 53.935500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.848034492708, Press = 5.93073941563671 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13209.306 -13209.306 -13341.548 -13341.548 255.83173 255.83173 67948.264 67948.264 -260.44277 -260.44277 7000 -13209.898 -13209.898 -13339.49 -13339.49 250.70526 250.70526 67931.075 67931.075 165.06229 165.06229 Loop time of 267.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.210 hours/ns, 3.743 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 | 266.79 | 266.79 | 266.79 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036806 | 0.036806 | 0.036806 | 0.0 | 0.01 Output | 9.8444e-05 | 9.8444e-05 | 9.8444e-05 | 0.0 | 0.00 Modify | 0.29268 | 0.29268 | 0.29268 | 0.0 | 0.11 Other | | 0.03472 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143.00 ave 4143 max 4143 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: 215772.0 ave 215772 max 215772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215772 Ave neighs/atom = 53.943000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.189743965777, Press = 7.35986614253262 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13209.898 -13209.898 -13339.49 -13339.49 250.70526 250.70526 67931.075 67931.075 165.06229 165.06229 8000 -13209.988 -13209.988 -13340.651 -13340.651 252.77648 252.77648 68059.589 68059.589 -1870.8606 -1870.8606 Loop time of 267.364 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.268 hours/ns, 3.740 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 | 267 | 267 | 267 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036737 | 0.036737 | 0.036737 | 0.0 | 0.01 Output | 9.8446e-05 | 9.8446e-05 | 9.8446e-05 | 0.0 | 0.00 Modify | 0.29184 | 0.29184 | 0.29184 | 0.0 | 0.11 Other | | 0.03398 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4156.00 ave 4156 max 4156 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: 215732.0 ave 215732 max 215732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215732 Ave neighs/atom = 53.933000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.04143443208, Press = 5.92568356999621 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13209.988 -13209.988 -13340.651 -13340.651 252.77648 252.77648 68059.589 68059.589 -1870.8606 -1870.8606 9000 -13210.818 -13210.818 -13340.56 -13340.56 250.99315 250.99315 67973.201 67973.201 -575.54842 -575.54842 Loop time of 266.922 on 1 procs for 1000 steps with 4000 atoms Performance: 0.324 ns/day, 74.145 hours/ns, 3.746 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 | 266.56 | 266.56 | 266.56 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03592 | 0.03592 | 0.03592 | 0.0 | 0.01 Output | 9.8657e-05 | 9.8657e-05 | 9.8657e-05 | 0.0 | 0.00 Modify | 0.28967 | 0.28967 | 0.28967 | 0.0 | 0.11 Other | | 0.03282 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4074.00 ave 4074 max 4074 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: 215758.0 ave 215758 max 215758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215758 Ave neighs/atom = 53.939500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.048810576335, Press = -3.95426938145886 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13210.818 -13210.818 -13340.56 -13340.56 250.99315 250.99315 67973.201 67973.201 -575.54842 -575.54842 10000 -13210.388 -13210.388 -13337.632 -13337.632 246.16316 246.16316 67930.217 67930.217 622.22834 622.22834 Loop time of 267.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.189 hours/ns, 3.744 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 | 266.72 | 266.72 | 266.72 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036265 | 0.036265 | 0.036265 | 0.0 | 0.01 Output | 0.00010531 | 0.00010531 | 0.00010531 | 0.0 | 0.00 Modify | 0.29161 | 0.29161 | 0.29161 | 0.0 | 0.11 Other | | 0.03379 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095.00 ave 4095 max 4095 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: 215740.0 ave 215740 max 215740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215740 Ave neighs/atom = 53.935000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.580155126366, Press = -1.02885528599413 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13210.388 -13210.388 -13337.632 -13337.632 246.16316 246.16316 67930.217 67930.217 622.22834 622.22834 11000 -13211.089 -13211.089 -13341.639 -13341.639 252.5577 252.5577 67887.527 67887.527 696.79958 696.79958 Loop time of 267.111 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.198 hours/ns, 3.744 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 | 266.75 | 266.75 | 266.75 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036189 | 0.036189 | 0.036189 | 0.0 | 0.01 Output | 9.7773e-05 | 9.7773e-05 | 9.7773e-05 | 0.0 | 0.00 Modify | 0.28921 | 0.28921 | 0.28921 | 0.0 | 0.11 Other | | 0.03262 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 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: 215726.0 ave 215726 max 215726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215726 Ave neighs/atom = 53.931500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.724242050059, Press = 3.04175923830838 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13211.089 -13211.089 -13341.639 -13341.639 252.5577 252.5577 67887.527 67887.527 696.79958 696.79958 12000 -13210.699 -13210.699 -13339.97 -13339.97 250.0833 250.0833 67927.824 67927.824 290.99692 290.99692 Loop time of 266.621 on 1 procs for 1000 steps with 4000 atoms Performance: 0.324 ns/day, 74.061 hours/ns, 3.751 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 | 266.27 | 266.27 | 266.27 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035719 | 0.035719 | 0.035719 | 0.0 | 0.01 Output | 9.5424e-05 | 9.5424e-05 | 9.5424e-05 | 0.0 | 0.00 Modify | 0.28794 | 0.28794 | 0.28794 | 0.0 | 0.11 Other | | 0.0318 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4091.00 ave 4091 max 4091 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: 215756.0 ave 215756 max 215756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215756 Ave neighs/atom = 53.939000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932280826874, Press = 1.7347700559517 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13210.699 -13210.699 -13339.97 -13339.97 250.0833 250.0833 67927.824 67927.824 290.99692 290.99692 13000 -13209.186 -13209.186 -13339.821 -13339.821 252.7216 252.7216 67980.782 67980.782 -500.3803 -500.3803 Loop time of 266.528 on 1 procs for 1000 steps with 4000 atoms Performance: 0.324 ns/day, 74.036 hours/ns, 3.752 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 | 266.17 | 266.17 | 266.17 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036124 | 0.036124 | 0.036124 | 0.0 | 0.01 Output | 9.8087e-05 | 9.8087e-05 | 9.8087e-05 | 0.0 | 0.00 Modify | 0.28899 | 0.28899 | 0.28899 | 0.0 | 0.11 Other | | 0.03238 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4097.00 ave 4097 max 4097 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: 215748.0 ave 215748 max 215748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215748 Ave neighs/atom = 53.937000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.015452174287, Press = 1.6305401313813 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13209.186 -13209.186 -13339.821 -13339.821 252.7216 252.7216 67980.782 67980.782 -500.3803 -500.3803 14000 -13212.558 -13212.558 -13341.558 -13341.558 249.55911 249.55911 67976.508 67976.508 -715.50568 -715.50568 Loop time of 267.482 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.301 hours/ns, 3.739 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.12 | 267.12 | 267.12 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036135 | 0.036135 | 0.036135 | 0.0 | 0.01 Output | 0.00010719 | 0.00010719 | 0.00010719 | 0.0 | 0.00 Modify | 0.29135 | 0.29135 | 0.29135 | 0.0 | 0.11 Other | | 0.03323 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4099.00 ave 4099 max 4099 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: 215696.0 ave 215696 max 215696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215696 Ave neighs/atom = 53.924000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.883743174688, Press = 0.0983896921701595 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13212.558 -13212.558 -13341.558 -13341.558 249.55911 249.55911 67976.508 67976.508 -715.50568 -715.50568 15000 -13206.354 -13206.354 -13337.043 -13337.043 252.82572 252.82572 67990.157 67990.157 -146.45172 -146.45172 Loop time of 267.222 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.228 hours/ns, 3.742 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 | 266.86 | 266.86 | 266.86 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035821 | 0.035821 | 0.035821 | 0.0 | 0.01 Output | 0.00010608 | 0.00010608 | 0.00010608 | 0.0 | 0.00 Modify | 0.28952 | 0.28952 | 0.28952 | 0.0 | 0.11 Other | | 0.0328 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4086.00 ave 4086 max 4086 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: 215738.0 ave 215738 max 215738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215738 Ave neighs/atom = 53.934500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.896483345601, Press = -2.63057029430945 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13206.354 -13206.354 -13337.043 -13337.043 252.82572 252.82572 67990.157 67990.157 -146.45172 -146.45172 16000 -13210.696 -13210.696 -13342.222 -13342.222 254.44526 254.44526 67880.264 67880.264 690.4703 690.4703 Loop time of 266.449 on 1 procs for 1000 steps with 4000 atoms Performance: 0.324 ns/day, 74.013 hours/ns, 3.753 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 | 266.09 | 266.09 | 266.09 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035973 | 0.035973 | 0.035973 | 0.0 | 0.01 Output | 9.7245e-05 | 9.7245e-05 | 9.7245e-05 | 0.0 | 0.00 Modify | 0.28916 | 0.28916 | 0.28916 | 0.0 | 0.11 Other | | 0.03292 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4079.00 ave 4079 max 4079 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: 215752.0 ave 215752 max 215752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215752 Ave neighs/atom = 53.938000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.03793563057, Press = -0.962179315360106 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13210.696 -13210.696 -13342.222 -13342.222 254.44526 254.44526 67880.264 67880.264 690.4703 690.4703 17000 -13204.741 -13204.741 -13339.445 -13339.445 260.59352 260.59352 67914.034 67914.034 657.30435 657.30435 Loop time of 266.895 on 1 procs for 1000 steps with 4000 atoms Performance: 0.324 ns/day, 74.137 hours/ns, 3.747 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.53 | 266.53 | 266.53 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036376 | 0.036376 | 0.036376 | 0.0 | 0.01 Output | 9.8075e-05 | 9.8075e-05 | 9.8075e-05 | 0.0 | 0.00 Modify | 0.29108 | 0.29108 | 0.29108 | 0.0 | 0.11 Other | | 0.03336 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4110.00 ave 4110 max 4110 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: 215734.0 ave 215734 max 215734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215734 Ave neighs/atom = 53.933500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.123926719394, Press = 0.463037592395978 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13204.741 -13204.741 -13339.445 -13339.445 260.59352 260.59352 67914.034 67914.034 657.30435 657.30435 18000 -13210.435 -13210.435 -13342.505 -13342.505 255.49814 255.49814 67859.179 67859.179 1054.9412 1054.9412 Loop time of 265.524 on 1 procs for 1000 steps with 4000 atoms Performance: 0.325 ns/day, 73.757 hours/ns, 3.766 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 | 265.17 | 265.17 | 265.17 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036057 | 0.036057 | 0.036057 | 0.0 | 0.01 Output | 9.5422e-05 | 9.5422e-05 | 9.5422e-05 | 0.0 | 0.00 Modify | 0.28631 | 0.28631 | 0.28631 | 0.0 | 0.11 Other | | 0.03199 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 215762.0 ave 215762 max 215762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215762 Ave neighs/atom = 53.940500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154327788732, Press = 1.61754785555653 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13210.435 -13210.435 -13342.505 -13342.505 255.49814 255.49814 67859.179 67859.179 1054.9412 1054.9412 19000 -13207.195 -13207.195 -13341.378 -13341.378 259.58503 259.58503 67945.002 67945.002 36.294345 36.294345 Loop time of 265.217 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.671 hours/ns, 3.770 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 | 264.86 | 264.86 | 264.86 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035895 | 0.035895 | 0.035895 | 0.0 | 0.01 Output | 9.645e-05 | 9.645e-05 | 9.645e-05 | 0.0 | 0.00 Modify | 0.28586 | 0.28586 | 0.28586 | 0.0 | 0.11 Other | | 0.0316 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4108.00 ave 4108 max 4108 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: 215796.0 ave 215796 max 215796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215796 Ave neighs/atom = 53.949000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.12414364446, Press = 2.20079946668216 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.526 | 4.526 | 4.526 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13207.195 -13207.195 -13341.378 -13341.378 259.58503 259.58503 67945.002 67945.002 36.294345 36.294345 20000 -13212.872 -13212.872 -13340.44 -13340.44 246.78729 246.78729 67954.302 67954.302 -201.52984 -201.52984 Loop time of 265.308 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.697 hours/ns, 3.769 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 | 264.95 | 264.95 | 264.95 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035512 | 0.035512 | 0.035512 | 0.0 | 0.01 Output | 9.6148e-05 | 9.6148e-05 | 9.6148e-05 | 0.0 | 0.00 Modify | 0.28772 | 0.28772 | 0.28772 | 0.0 | 0.11 Other | | 0.03254 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4063.00 ave 4063 max 4063 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: 215742.0 ave 215742 max 215742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215742 Ave neighs/atom = 53.935500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.027862328691, Press = 0.352927726083402 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13212.872 -13212.872 -13340.44 -13340.44 246.78729 246.78729 67954.302 67954.302 -201.52984 -201.52984 21000 -13210.006 -13210.006 -13340.572 -13340.572 252.58873 252.58873 67911.547 67911.547 335.63098 335.63098 Loop time of 267.801 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.389 hours/ns, 3.734 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 | 267.44 | 267.44 | 267.44 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03596 | 0.03596 | 0.03596 | 0.0 | 0.01 Output | 9.878e-05 | 9.878e-05 | 9.878e-05 | 0.0 | 0.00 Modify | 0.28889 | 0.28889 | 0.28889 | 0.0 | 0.11 Other | | 0.03225 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4090.00 ave 4090 max 4090 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: 215744.0 ave 215744 max 215744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215744 Ave neighs/atom = 53.936000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.019498400808, Press = -1.12300517956611 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13210.006 -13210.006 -13340.572 -13340.572 252.58873 252.58873 67911.547 67911.547 335.63098 335.63098 22000 -13209.629 -13209.629 -13340.148 -13340.148 252.49855 252.49855 67873.312 67873.312 1243.029 1243.029 Loop time of 269.547 on 1 procs for 1000 steps with 4000 atoms Performance: 0.321 ns/day, 74.874 hours/ns, 3.710 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.19 | 269.19 | 269.19 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036345 | 0.036345 | 0.036345 | 0.0 | 0.01 Output | 9.5917e-05 | 9.5917e-05 | 9.5917e-05 | 0.0 | 0.00 Modify | 0.29114 | 0.29114 | 0.29114 | 0.0 | 0.11 Other | | 0.0326 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 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: 215744.0 ave 215744 max 215744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215744 Ave neighs/atom = 53.936000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.965240572277, Press = 1.45541272124719 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13209.629 -13209.629 -13340.148 -13340.148 252.49855 252.49855 67873.312 67873.312 1243.029 1243.029 23000 -13211.811 -13211.811 -13343.368 -13343.368 254.50576 254.50576 67941.388 67941.388 -500.11398 -500.11398 Loop time of 270.443 on 1 procs for 1000 steps with 4000 atoms Performance: 0.319 ns/day, 75.123 hours/ns, 3.698 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 | 270.08 | 270.08 | 270.08 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036729 | 0.036729 | 0.036729 | 0.0 | 0.01 Output | 0.00010917 | 0.00010917 | 0.00010917 | 0.0 | 0.00 Modify | 0.29358 | 0.29358 | 0.29358 | 0.0 | 0.11 Other | | 0.03314 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 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: 215770.0 ave 215770 max 215770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215770 Ave neighs/atom = 53.942500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.972376878768, Press = 1.52153899745354 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13211.811 -13211.811 -13343.368 -13343.368 254.50576 254.50576 67941.388 67941.388 -500.11398 -500.11398 24000 -13209.497 -13209.497 -13338.527 -13338.527 249.61705 249.61705 67973.261 67973.261 -216.00398 -216.00398 Loop time of 265.22 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.672 hours/ns, 3.770 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 | 264.86 | 264.86 | 264.86 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03582 | 0.03582 | 0.03582 | 0.0 | 0.01 Output | 9.3495e-05 | 9.3495e-05 | 9.3495e-05 | 0.0 | 0.00 Modify | 0.28828 | 0.28828 | 0.28828 | 0.0 | 0.11 Other | | 0.0327 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4106.00 ave 4106 max 4106 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: 215720.0 ave 215720 max 215720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215720 Ave neighs/atom = 53.930000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.979948898445, Press = 0.934665076540705 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13209.497 -13209.497 -13338.527 -13338.527 249.61705 249.61705 67973.261 67973.261 -216.00398 -216.00398 25000 -13210.785 -13210.785 -13340.64 -13340.64 251.2126 251.2126 68006.313 68006.313 -934.54334 -934.54334 Loop time of 264.424 on 1 procs for 1000 steps with 4000 atoms Performance: 0.327 ns/day, 73.451 hours/ns, 3.782 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 | 264.07 | 264.07 | 264.07 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036041 | 0.036041 | 0.036041 | 0.0 | 0.01 Output | 0.00010016 | 0.00010016 | 0.00010016 | 0.0 | 0.00 Modify | 0.28685 | 0.28685 | 0.28685 | 0.0 | 0.11 Other | | 0.03243 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 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: 215744.0 ave 215744 max 215744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215744 Ave neighs/atom = 53.936000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.878129837672, Press = -0.424800355342859 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 7 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13141.813 -13141.813 -13304.706 -13304.706 315.12787 315.12787 68200.439 68200.439 414.81861 414.81861 26000 -13140.486 -13140.486 -13305.147 -13305.147 318.54657 318.54657 68270.044 68270.044 -431.63338 -431.63338 Loop time of 257.107 on 1 procs for 1000 steps with 4000 atoms Performance: 0.336 ns/day, 71.419 hours/ns, 3.889 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 | 256.74 | 256.74 | 256.74 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036116 | 0.036116 | 0.036116 | 0.0 | 0.01 Output | 8.9101e-05 | 8.9101e-05 | 8.9101e-05 | 0.0 | 0.00 Modify | 0.29017 | 0.29017 | 0.29017 | 0.0 | 0.11 Other | | 0.03753 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4065.00 ave 4065 max 4065 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: 215320.0 ave 215320 max 215320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215320 Ave neighs/atom = 53.830000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.68177280236, Press = 1.93247458393912 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13140.486 -13140.486 -13305.147 -13305.147 318.54657 318.54657 68270.044 68270.044 -431.63338 -431.63338 27000 -13145.753 -13145.753 -13307.278 -13307.278 312.48067 312.48067 68157.825 68157.825 831.3208 831.3208 Loop time of 258.391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.334 ns/day, 71.775 hours/ns, 3.870 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 | 258.03 | 258.03 | 258.03 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035966 | 0.035966 | 0.035966 | 0.0 | 0.01 Output | 0.00019588 | 0.00019588 | 0.00019588 | 0.0 | 0.00 Modify | 0.29022 | 0.29022 | 0.29022 | 0.0 | 0.11 Other | | 0.03683 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4089.00 ave 4089 max 4089 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: 215344.0 ave 215344 max 215344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215344 Ave neighs/atom = 53.836000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.778783841328, Press = 0.999869096985931 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13145.753 -13145.753 -13307.278 -13307.278 312.48067 312.48067 68157.825 68157.825 831.3208 831.3208 28000 -13142.478 -13142.478 -13304.92 -13304.92 314.25545 314.25545 68355.596 68355.596 -1961.3943 -1961.3943 Loop time of 260.738 on 1 procs for 1000 steps with 4000 atoms Performance: 0.331 ns/day, 72.427 hours/ns, 3.835 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 | 260.37 | 260.37 | 260.37 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036619 | 0.036619 | 0.036619 | 0.0 | 0.01 Output | 8.8577e-05 | 8.8577e-05 | 8.8577e-05 | 0.0 | 0.00 Modify | 0.29655 | 0.29655 | 0.29655 | 0.0 | 0.11 Other | | 0.03837 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 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: 215400.0 ave 215400 max 215400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215400 Ave neighs/atom = 53.850000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.832738309744, Press = 1.70277199586687 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13142.478 -13142.478 -13304.92 -13304.92 314.25545 314.25545 68355.596 68355.596 -1961.3943 -1961.3943 29000 -13148.126 -13148.126 -13308.472 -13308.472 310.19987 310.19987 68118.103 68118.103 1346.1325 1346.1325 Loop time of 260.052 on 1 procs for 1000 steps with 4000 atoms Performance: 0.332 ns/day, 72.237 hours/ns, 3.845 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 | 259.68 | 259.68 | 259.68 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036555 | 0.036555 | 0.036555 | 0.0 | 0.01 Output | 0.00020207 | 0.00020207 | 0.00020207 | 0.0 | 0.00 Modify | 0.29537 | 0.29537 | 0.29537 | 0.0 | 0.11 Other | | 0.03845 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4097.00 ave 4097 max 4097 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: 215324.0 ave 215324 max 215324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215324 Ave neighs/atom = 53.831000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.844818318712, Press = 1.29602092678235 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13148.126 -13148.126 -13308.472 -13308.472 310.19987 310.19987 68118.103 68118.103 1346.1325 1346.1325 30000 -13145.203 -13145.203 -13302.192 -13302.192 303.70691 303.70691 68266.925 68266.925 -289.06006 -289.06006 Loop time of 259.903 on 1 procs for 1000 steps with 4000 atoms Performance: 0.332 ns/day, 72.195 hours/ns, 3.848 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 | 259.53 | 259.53 | 259.53 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037076 | 0.037076 | 0.037076 | 0.0 | 0.01 Output | 8.31e-05 | 8.31e-05 | 8.31e-05 | 0.0 | 0.00 Modify | 0.29421 | 0.29421 | 0.29421 | 0.0 | 0.11 Other | | 0.03788 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4176.00 ave 4176 max 4176 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: 215420.0 ave 215420 max 215420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215420 Ave neighs/atom = 53.855000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.870011481461, Press = 0.794270832222635 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13145.203 -13145.203 -13302.192 -13302.192 303.70691 303.70691 68266.925 68266.925 -289.06006 -289.06006 31000 -13139.156 -13139.156 -13305.876 -13305.876 322.53092 322.53092 68199.822 68199.822 334.79076 334.79076 Loop time of 258.243 on 1 procs for 1000 steps with 4000 atoms Performance: 0.335 ns/day, 71.734 hours/ns, 3.872 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 | 257.87 | 257.87 | 257.87 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036473 | 0.036473 | 0.036473 | 0.0 | 0.01 Output | 0.00019482 | 0.00019482 | 0.00019482 | 0.0 | 0.00 Modify | 0.2953 | 0.2953 | 0.2953 | 0.0 | 0.11 Other | | 0.03905 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 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: 215346.0 ave 215346 max 215346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215346 Ave neighs/atom = 53.836500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903504758779, Press = 0.78881098479812 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13139.156 -13139.156 -13305.876 -13305.876 322.53092 322.53092 68199.822 68199.822 334.79076 334.79076 32000 -13145.053 -13145.053 -13307.255 -13307.255 313.7911 313.7911 68270.164 68270.164 -955.09515 -955.09515 Loop time of 259.61 on 1 procs for 1000 steps with 4000 atoms Performance: 0.333 ns/day, 72.114 hours/ns, 3.852 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 | 259.24 | 259.24 | 259.24 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036358 | 0.036358 | 0.036358 | 0.0 | 0.01 Output | 9.8897e-05 | 9.8897e-05 | 9.8897e-05 | 0.0 | 0.00 Modify | 0.29218 | 0.29218 | 0.29218 | 0.0 | 0.11 Other | | 0.03776 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141.00 ave 4141 max 4141 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: 215430.0 ave 215430 max 215430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215430 Ave neighs/atom = 53.857500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.941510335994, Press = 0.876410523803871 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13145.053 -13145.053 -13307.255 -13307.255 313.7911 313.7911 68270.164 68270.164 -955.09515 -955.09515 33000 -13141.018 -13141.018 -13304.947 -13304.947 317.13318 317.13318 68226.153 68226.153 288.95487 288.95487 Loop time of 257.028 on 1 procs for 1000 steps with 4000 atoms Performance: 0.336 ns/day, 71.397 hours/ns, 3.891 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 | 256.67 | 256.67 | 256.67 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035785 | 0.035785 | 0.035785 | 0.0 | 0.01 Output | 9.3409e-05 | 9.3409e-05 | 9.3409e-05 | 0.0 | 0.00 Modify | 0.28742 | 0.28742 | 0.28742 | 0.0 | 0.11 Other | | 0.03626 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 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: 215422.0 ave 215422 max 215422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215422 Ave neighs/atom = 53.855500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.006614425566, Press = 1.22936271751058 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.528 | 4.528 | 4.528 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13141.018 -13141.018 -13304.947 -13304.947 317.13318 317.13318 68226.153 68226.153 288.95487 288.95487 34000 -13146.136 -13146.136 -13308.949 -13308.949 314.97282 314.97282 68214.341 68214.341 29.38177 29.38177 Loop time of 255.102 on 1 procs for 1000 steps with 4000 atoms Performance: 0.339 ns/day, 70.862 hours/ns, 3.920 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 | 254.75 | 254.75 | 254.75 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035567 | 0.035567 | 0.035567 | 0.0 | 0.01 Output | 0.00014141 | 0.00014141 | 0.00014141 | 0.0 | 0.00 Modify | 0.28116 | 0.28116 | 0.28116 | 0.0 | 0.11 Other | | 0.03384 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214.00 ave 4214 max 4214 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: 215392.0 ave 215392 max 215392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215392 Ave neighs/atom = 53.848000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.015372278281, Press = 0.518878510703191 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13146.136 -13146.136 -13308.949 -13308.949 314.97282 314.97282 68214.341 68214.341 29.38177 29.38177 35000 -13144.514 -13144.514 -13305.905 -13305.905 312.22109 312.22109 68247.44 68247.44 -502.60084 -502.60084 Loop time of 255.355 on 1 procs for 1000 steps with 4000 atoms Performance: 0.338 ns/day, 70.932 hours/ns, 3.916 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 | 255.01 | 255.01 | 255.01 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035315 | 0.035315 | 0.035315 | 0.0 | 0.01 Output | 9.2805e-05 | 9.2805e-05 | 9.2805e-05 | 0.0 | 0.00 Modify | 0.28094 | 0.28094 | 0.28094 | 0.0 | 0.11 Other | | 0.03367 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116.00 ave 4116 max 4116 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: 215364.0 ave 215364 max 215364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215364 Ave neighs/atom = 53.841000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.011263233355, Press = 1.5386394961462 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13144.514 -13144.514 -13305.905 -13305.905 312.22109 312.22109 68247.44 68247.44 -502.60084 -502.60084 36000 -13146.829 -13146.829 -13305.518 -13305.518 306.99476 306.99476 68170.621 68170.621 1110.241 1110.241 Loop time of 256.092 on 1 procs for 1000 steps with 4000 atoms Performance: 0.337 ns/day, 71.137 hours/ns, 3.905 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 | 255.74 | 255.74 | 255.74 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035374 | 0.035374 | 0.035374 | 0.0 | 0.01 Output | 9.2162e-05 | 9.2162e-05 | 9.2162e-05 | 0.0 | 0.00 Modify | 0.28158 | 0.28158 | 0.28158 | 0.0 | 0.11 Other | | 0.03387 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142.00 ave 4142 max 4142 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: 215248.0 ave 215248 max 215248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215248 Ave neighs/atom = 53.812000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.939912170441, Press = -0.0938795164648974 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13146.829 -13146.829 -13305.518 -13305.518 306.99476 306.99476 68170.621 68170.621 1110.241 1110.241 37000 -13143.773 -13143.773 -13306.097 -13306.097 314.02782 314.02782 68322.251 68322.251 -1469.643 -1469.643 Loop time of 256.165 on 1 procs for 1000 steps with 4000 atoms Performance: 0.337 ns/day, 71.157 hours/ns, 3.904 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 | 255.81 | 255.81 | 255.81 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0355 | 0.0355 | 0.0355 | 0.0 | 0.01 Output | 0.00010096 | 0.00010096 | 0.00010096 | 0.0 | 0.00 Modify | 0.28137 | 0.28137 | 0.28137 | 0.0 | 0.11 Other | | 0.0338 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150.00 ave 4150 max 4150 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: 215364.0 ave 215364 max 215364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215364 Ave neighs/atom = 53.841000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949789618083, Press = 2.00225649425141 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13143.773 -13143.773 -13306.097 -13306.097 314.02782 314.02782 68322.251 68322.251 -1469.643 -1469.643 38000 -13148.695 -13148.695 -13307.693 -13307.693 307.5928 307.5928 68159.009 68159.009 830.64686 830.64686 Loop time of 255.881 on 1 procs for 1000 steps with 4000 atoms Performance: 0.338 ns/day, 71.078 hours/ns, 3.908 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 | 255.53 | 255.53 | 255.53 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03534 | 0.03534 | 0.03534 | 0.0 | 0.01 Output | 8.1804e-05 | 8.1804e-05 | 8.1804e-05 | 0.0 | 0.00 Modify | 0.28143 | 0.28143 | 0.28143 | 0.0 | 0.11 Other | | 0.0337 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4089.00 ave 4089 max 4089 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: 215336.0 ave 215336 max 215336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215336 Ave neighs/atom = 53.834000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889856536201, Press = 0.947750022284766 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13148.695 -13148.695 -13307.693 -13307.693 307.5928 307.5928 68159.009 68159.009 830.64686 830.64686 39000 -13145.019 -13145.019 -13305.879 -13305.879 311.19308 311.19308 68208.503 68208.503 100.23243 100.23243 Loop time of 256.012 on 1 procs for 1000 steps with 4000 atoms Performance: 0.337 ns/day, 71.114 hours/ns, 3.906 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 | 255.66 | 255.66 | 255.66 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035362 | 0.035362 | 0.035362 | 0.0 | 0.01 Output | 9.1395e-05 | 9.1395e-05 | 9.1395e-05 | 0.0 | 0.00 Modify | 0.28168 | 0.28168 | 0.28168 | 0.0 | 0.11 Other | | 0.03383 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4167.00 ave 4167 max 4167 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: 215390.0 ave 215390 max 215390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215390 Ave neighs/atom = 53.847500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.920200883476, Press = 0.232531481372021 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13145.019 -13145.019 -13305.879 -13305.879 311.19308 311.19308 68208.503 68208.503 100.23243 100.23243 40000 -13138.56 -13138.56 -13304.769 -13304.769 321.54246 321.54246 68265.184 68265.184 -380.03352 -380.03352 Loop time of 255.747 on 1 procs for 1000 steps with 4000 atoms Performance: 0.338 ns/day, 71.041 hours/ns, 3.910 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 | 255.39 | 255.39 | 255.39 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0356 | 0.0356 | 0.0356 | 0.0 | 0.01 Output | 9.2549e-05 | 9.2549e-05 | 9.2549e-05 | 0.0 | 0.00 Modify | 0.28269 | 0.28269 | 0.28269 | 0.0 | 0.11 Other | | 0.03379 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4175.00 ave 4175 max 4175 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: 215292.0 ave 215292 max 215292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215292 Ave neighs/atom = 53.823000 Neiguilds = 0 Dangerous builds = 0 flag: Temp = 273.043375134308, Press = 1.16023971455306 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13180.714 -13180.714 -13327.082 -13327.082 283.15787 283.15787 68017.07 68017.07 576.25119 576.25119 41000 -13187.871 -13187.871 -13330.423 -13330.423 275.77715 275.77715 67992.18 67992.18 721.63678 721.63678 Loop time of 255.631 on 1 procs for 1000 steps with 4000 atoms Performance: 0.338 ns/day, 71.009 hours/ns, 3.912 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 | 255.28 | 255.28 | 255.28 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035389 | 0.035389 | 0.035389 | 0.0 | 0.01 Output | 0.00010502 | 0.00010502 | 0.00010502 | 0.0 | 0.00 Modify | 0.28468 | 0.28468 | 0.28468 | 0.0 | 0.11 Other | | 0.03388 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4097.00 ave 4097 max 4097 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: 215602.0 ave 215602 max 215602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215602 Ave neighs/atom = 53.900500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.049763762552, Press = 1.36130391119654 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13187.871 -13187.871 -13330.423 -13330.423 275.77715 275.77715 67992.18 67992.18 721.63678 721.63678 42000 -13191.587 -13191.587 -13329.77 -13329.77 267.32546 267.32546 67943.003 67943.003 1555.7072 1555.7072 Loop time of 255.646 on 1 procs for 1000 steps with 4000 atoms Performance: 0.338 ns/day, 71.013 hours/ns, 3.912 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 | 255.29 | 255.29 | 255.29 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035898 | 0.035898 | 0.035898 | 0.0 | 0.01 Output | 0.00010599 | 0.00010599 | 0.00010599 | 0.0 | 0.00 Modify | 0.28406 | 0.28406 | 0.28406 | 0.0 | 0.11 Other | | 0.03367 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4158.00 ave 4158 max 4158 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: 215680.0 ave 215680 max 215680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215680 Ave neighs/atom = 53.920000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.035582519878, Press = 2.21300250256593 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13191.587 -13191.587 -13329.77 -13329.77 267.32546 267.32546 67943.003 67943.003 1555.7072 1555.7072 43000 -13186.675 -13186.675 -13330.021 -13330.021 277.31301 277.31301 67953 67953 1256.1416 1256.1416 Loop time of 256.001 on 1 procs for 1000 steps with 4000 atoms Performance: 0.337 ns/day, 71.111 hours/ns, 3.906 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 | 255.65 | 255.65 | 255.65 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035792 | 0.035792 | 0.035792 | 0.0 | 0.01 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.00 Modify | 0.28455 | 0.28455 | 0.28455 | 0.0 | 0.11 Other | | 0.03376 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 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: 215658.0 ave 215658 max 215658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215658 Ave neighs/atom = 53.914500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.000223301409, Press = 1.10872658213662 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13186.675 -13186.675 -13330.021 -13330.021 277.31301 277.31301 67953 67953 1256.1416 1256.1416 44000 -13191.824 -13191.824 -13331.203 -13331.203 269.63868 269.63868 67991.845 67991.845 522.41406 522.41406 Loop time of 255.947 on 1 procs for 1000 steps with 4000 atoms Performance: 0.338 ns/day, 71.096 hours/ns, 3.907 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 | 255.59 | 255.59 | 255.59 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035693 | 0.035693 | 0.035693 | 0.0 | 0.01 Output | 0.00010282 | 0.00010282 | 0.00010282 | 0.0 | 0.00 Modify | 0.28419 | 0.28419 | 0.28419 | 0.0 | 0.11 Other | | 0.03368 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 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: 215662.0 ave 215662 max 215662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215662 Ave neighs/atom = 53.915500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.976161179564, Press = 0.299471367821069 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13191.824 -13191.824 -13331.203 -13331.203 269.63868 269.63868 67991.845 67991.845 522.41406 522.41406 45000 -13187.477 -13187.477 -13329.772 -13329.772 275.27821 275.27821 68012.741 68012.741 437.7301 437.7301 Loop time of 256.035 on 1 procs for 1000 steps with 4000 atoms Performance: 0.337 ns/day, 71.121 hours/ns, 3.906 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 | 255.68 | 255.68 | 255.68 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035512 | 0.035512 | 0.035512 | 0.0 | 0.01 Output | 0.00010063 | 0.00010063 | 0.00010063 | 0.0 | 0.00 Modify | 0.28463 | 0.28463 | 0.28463 | 0.0 | 0.11 Other | | 0.03353 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4087.00 ave 4087 max 4087 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: 215658.0 ave 215658 max 215658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215658 Ave neighs/atom = 53.914500 Neighbor list builds = 0 Dangerous builds = 0 68038.2254089825 LAMMPS calculation completed