LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.3234407 3.3234407 3.3234407 Created orthogonal box = (0 0 0) to (33.234407 33.234407 33.234407) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.234407 33.234407 33.234407) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 36708.2617731808 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_105449194206_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16076.341 -16076.341 -16146.92 -16146.92 273.15 273.15 36708.262 36708.262 2053.6787 2053.6787 1000 -16002.469 -16002.469 -16073.265 -16073.265 273.98751 273.98751 36826.312 36826.312 389.59186 389.59186 Loop time of 46.6645 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.962 hours/ns, 21.430 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.582 | 46.582 | 46.582 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015253 | 0.015253 | 0.015253 | 0.0 | 0.03 Output | 0.00011275 | 0.00011275 | 0.00011275 | 0.0 | 0.00 Modify | 0.061631 | 0.061631 | 0.061631 | 0.0 | 0.13 Other | | 0.005591 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16002.469 -16002.469 -16073.265 -16073.265 273.98751 273.98751 36826.312 36826.312 389.59186 389.59186 2000 -16003.526 -16003.526 -16074.941 -16074.941 276.38386 276.38386 36876.277 36876.277 -2501.1731 -2501.1731 Loop time of 46.6532 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.959 hours/ns, 21.435 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.573 | 46.573 | 46.573 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014912 | 0.014912 | 0.014912 | 0.0 | 0.03 Output | 3.9885e-05 | 3.9885e-05 | 3.9885e-05 | 0.0 | 0.00 Modify | 0.060152 | 0.060152 | 0.060152 | 0.0 | 0.13 Other | | 0.005204 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213126 ave 213126 max 213126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213126 Ave neighs/atom = 106.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16003.526 -16003.526 -16074.941 -16074.941 276.38386 276.38386 36876.277 36876.277 -2501.1731 -2501.1731 3000 -16004.63 -16004.63 -16075.48 -16075.48 274.19408 274.19408 36794.969 36794.969 1624.3972 1624.3972 Loop time of 46.5544 on 1 procs for 1000 steps with 2000 atoms Performance: 1.856 ns/day, 12.932 hours/ns, 21.480 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.474 | 46.474 | 46.474 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015015 | 0.015015 | 0.015015 | 0.0 | 0.03 Output | 3.6979e-05 | 3.6979e-05 | 3.6979e-05 | 0.0 | 0.00 Modify | 0.060359 | 0.060359 | 0.060359 | 0.0 | 0.13 Other | | 0.005161 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212620 ave 212620 max 212620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212620 Ave neighs/atom = 106.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update everyy 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16015.189 -16015.189 -16079.756 -16079.756 249.88008 249.88008 36801.32 36801.32 642.98387 642.98387 4000 -16017.25 -16017.25 -16083.031 -16083.031 254.57873 254.57873 36815.138 36815.138 -518.71317 -518.71317 Loop time of 46.6764 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.966 hours/ns, 21.424 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.596 | 46.596 | 46.596 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014978 | 0.014978 | 0.014978 | 0.0 | 0.03 Output | 4.3852e-05 | 4.3852e-05 | 4.3852e-05 | 0.0 | 0.00 Modify | 0.059483 | 0.059483 | 0.059483 | 0.0 | 0.13 Other | | 0.005461 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213568 ave 213568 max 213568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213568 Ave neighs/atom = 106.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16017.25 -16017.25 -16083.031 -16083.031 254.57873 254.57873 36815.138 36815.138 -518.71317 -518.71317 5000 -16013.725 -16013.725 -16084.471 -16084.471 273.79386 273.79386 36824.211 36824.211 -811.65044 -811.65044 Loop time of 46.5879 on 1 procs for 1000 steps with 2000 atoms Performance: 1.855 ns/day, 12.941 hours/ns, 21.465 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.508 | 46.508 | 46.508 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014963 | 0.014963 | 0.014963 | 0.0 | 0.03 Output | 3.5156e-05 | 3.5156e-05 | 3.5156e-05 | 0.0 | 0.00 Modify | 0.059671 | 0.059671 | 0.059671 | 0.0 | 0.13 Other | | 0.005491 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213424 ave 213424 max 213424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213424 Ave neighs/atom = 106.712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 255.337458209723, Press = 35.7816836202923 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16013.725 -16013.725 -16084.471 -16084.471 273.79386 273.79386 36824.211 36824.211 -811.65044 -811.65044 6000 -16015.485 -16015.485 -16084.717 -16084.717 267.93578 267.93578 36803.284 36803.284 108.45692 108.45692 Loop time of 46.5289 on 1 procs for 1000 steps with 2000 atoms Performance: 1.857 ns/day, 12.925 hours/ns, 21.492 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.447 | 46.447 | 46.447 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015018 | 0.015018 | 0.015018 | 0.0 | 0.03 Output | 2.3254e-05 | 2.3254e-05 | 2.3254e-05 | 0.0 | 0.00 Modify | 0.061726 | 0.061726 | 0.061726 | 0.0 | 0.13 Other | | 0.005493 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213810 ave 213810 max 213810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213810 Ave neighs/atom = 106.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.918515428746, Press = -15.7503900579691 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16015.485 -16015.485 -16084.717 -16084.717 267.93578 267.93578 36803.284 36803.284 108.45692 108.45692 7000 -16017.795 -16017.795 -16079.388 -16079.388 238.37243 238.37243 36851.604 36851.604 -1935.6991 -1935.6991 Loop time of 46.6117 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.948 hours/ns, 21.454 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.529 | 46.529 | 46.529 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014988 | 0.014988 | 0.014988 | 0.0 | 0.03 Output | 3.7951e-05 | 3.7951e-05 | 3.7951e-05 | 0.0 | 0.00 Modify | 0.061684 | 0.061684 | 0.061684 | 0.0 | 0.13 Other | | 0.005488 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214024 ave 214024 max 214024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214024 Ave neighs/atom = 107.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.810578052934, Press = 13.8834012227989 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16017.795 -16017.795 -16079.388 -16079.388 238.37243 238.37243 36851.604 36851.604 -1935.6991 -1935.6991 8000 -16014.003 -16014.003 -16082.955 -16082.955 266.85419 266.85419 36823.129 36823.129 -853.08526 -853.08526 Loop time of 46.5512 on 1 procs for 1000 steps with 2000 atoms Performance: 1.856 ns/day, 12.931 hours/ns, 21.482 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.469 | 46.469 | 46.469 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014937 | 0.014937 | 0.014937 | 0.0 | 0.03 Output | 3.748e-05 | 3.748e-05 | 3.748e-05 | 0.0 | 0.00 Modify | 0.061767 | 0.061767 | 0.061767 | 0.0 | 0.13 Other | | 0.0055 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212508 ave 212508 max 212508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212508 Ave neighs/atom = 106.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.703873858981, Press = 17.1168544254834 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16014.003 -16014.003 -16082.955 -16082.955 266.85419 266.85419 36823.129 36823.129 -853.08526 -853.08526 9000 -16017.296 -16017.296 -16081.184 -16081.184 247.2522 247.2522 36790.398 36790.398 1044.1105 1044.1105 Loop time of 46.5276 on 1 procs for 1000 steps with 2000 atoms Performance: 1.857 ns/day, 12.924 hours/ns, 21.493 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.445 | 46.445 | 46.445 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014975 | 0.014975 | 0.014975 | 0.0 | 0.03 Output | 3.7561e-05 | 3.7561e-05 | 3.7561e-05 | 0.0 | 0.00 Modify | 0.06181 | 0.06181 | 0.06181 | 0.0 | 0.13 Other | | 0.0055 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213646 ave 213646 max 213646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213646 Ave neighs/atom = 106.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.750256894331, Press = -1.65854946522894 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16017.296 -16017.296 -16081.184 -16081.184 247.2522 247.2522 36790.398 36790.398 1044.1105 1044.1105 10000 -16014.697 -16014.697 -16085.068 -16085.068 272.34286 272.34286 36782.594 36782.594 1389.3958 1389.3958 Loop time of 46.5322 on 1 procs for 1000 steps with 2000 atoms Performance: 1.857 ns/day, 12.926 hours/ns, 21.490 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.45 | 46.45 | 46.45 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01499 | 0.01499 | 0.01499 | 0.0 | 0.03 Output | 3.5136e-05 | 3.5136e-05 | 3.5136e-05 | 0.0 | 0.00 Modify | 0.061716 | 0.061716 | 0.061716 | 0.0 | 0.13 Other | | 0.005496 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213980 ave 213980 max 213980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213980 Ave neighs/atom = 106.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.498556745465, Press = 6.74856412907366 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16014.697 -16014.697 -16085.068 -16085.068 272.34286 272.34286 36782.594 36782.594 1389.3958 1389.3958 11000 -16015.912 -16015.912 -16076.47 -16076.47 234.36379 234.36379 36761.601 36761.601 2866.5257 2866.5257 Loop time of 46.5577 on 1 procs for 1000 steps with 2000 atoms Performance: 1.856 ns/day, 12.933 hours/ns, 21.479 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.476 | 46.476 | 46.476 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015011 | 0.015011 | 0.015011 | 0.0 | 0.03 Output | 2.3303e-05 | 2.3303e-05 | 2.3303e-05 | 0.0 | 0.00 Modify | 0.061602 | 0.061602 | 0.061602 | 0.0 | 0.13 Other | | 0.005472 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214712 ave 214712 max 214712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214712 Ave neighs/atom = 107.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.654243946434, Press = 7.66402733396167 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16015.912 -16015.912 -16076.47 -16076.47 234.36379 234.36379 36761.601 36761.601 2866.5257 2866.5257 12000 -16010.933 -16010.933 -16082.622 -16082.622 277.44572 277.44572 36841.704 36841.704 -1419.3679 -1419.3679 Loop time of 46.558 on 1 procs for 1000 steps with 2000 atoms Performance: 1.856 ns/day, 12.933 hours/ns, 21.479 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.476 | 46.476 | 46.476 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014934 | 0.014934 | 0.014934 | 0.0 | 0.03 Output | 3.765e-05 | 3.765e-05 | 3.765e-05 | 0.0 | 0.00 Modify | 0.061729 | 0.061729 | 0.061729 | 0.0 | 0.13 Other | | 0.005478 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214084 ave 214084 max 214084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214084 Ave neighs/atom = 107.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.823866961865, Press = 11.6112060046468 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16010.933 -16010.933 -16082.622 -16082.622 277.44572 277.44572 36841.704 36841.704 -1419.3679 -1419.3679 13000 -16016.197 -16016.197 -16080.116 -16080.116 247.37403 247.37403 36819.3 36819.3 -497.94133 -497.94133 Loop time of 46.5584 on 1 procs for 1000 steps with 2000 atoms Performance: 1.856 ns/day, 12.933 hours/ns, 21.478 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.476 | 46.476 | 46.476 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015054 | 0.015054 | 0.015054 | 0.0 | 0.03 Output | 3.7651e-05 | 3.7651e-05 | 3.7651e-05 | 0.0 | 0.00 Modify | 0.06165 | 0.06165 | 0.06165 | 0.0 | 0.13 Other | | 0.005476 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213384 ave 213384 max 213384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213384 Ave neighs/atom = 106.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.090295885358, Press = 2.37128776217721 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16016.197 -16016.197 -16080.116 -16080.116 247.37403 247.37403 36819.3 36819.3 -497.94133 -497.94133 14000 -16016.647 -16016.647 -16079.973 -16079.973 245.07724 245.07724 36808.21 36808.21 359.51965 359.51965 Loop time of 46.571 on 1 procs for 1000 steps with 2000 atoms Performance: 1.855 ns/day, 12.936 hours/ns, 21.473 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.489 | 46.489 | 46.489 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014956 | 0.014956 | 0.014956 | 0.0 | 0.03 Output | 3.5767e-05 | 3.5767e-05 | 3.5767e-05 | 0.0 | 0.00 Modify | 0.061706 | 0.061706 | 0.061706 | 0.0 | 0.13 Other | | 0.005517 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213366 ave 213366 max 213366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213366 Ave neighs/atom = 106.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.888504473585, Press = 2.07189921689692 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16016.647 -16016.647 -16079.973 -16079.973 245.07724 245.07724 36808.21 36808.21 359.51965 359.51965 15000 -16014.887 -16014.887 -16081.054 -16081.054 256.07332 256.07332 36815.504 36815.504 -183.83789 -183.83789 Loop time of 46.5809 on 1 procs for 1000 steps with 2000 atoms Performance: 1.855 ns/day, 12.939 hours/ns, 21.468 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.499 | 46.499 | 46.499 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01512 | 0.01512 | 0.01512 | 0.0 | 0.03 Output | 3.2932e-05 | 3.2932e-05 | 3.2932e-05 | 0.0 | 0.00 Modify | 0.061699 | 0.061699 | 0.061699 | 0.0 | 0.13 Other | | 0.005474 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213628 ave 213628 max 213628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213628 Ave neighs/atom = 106.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.969702341854, Press = 3.98214440558135 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16014.887 -16014.887 -16081.054 -16081.054 256.07332 256.07332 36815.504 36815.504 -183.83789 -183.83789 16000 -16015.173 -16015.173 -16081.592 -16081.592 257.04535 257.04535 36797.38 36797.38 624.12217 624.12217 Loop time of 46.6388 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.955 hours/ns, 21.441 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.556 | 46.556 | 46.556 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015145 | 0.015145 | 0.015145 | 0.0 | 0.03 Output | 4.1618e-05 | 4.1618e-05 | 4.1618e-05 | 0.0 | 0.00 Modify | 0.061976 | 0.061976 | 0.061976 | 0.0 | 0.13 Other | | 0.005361 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213656 ave 213656 max 213656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213656 Ave neighs/atom = 106.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.022682083678, Press = 5.11577319479181 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16015.173 -16015.173 -16081.592 -16081.592 257.04535 257.04535 36797.38 36797.38 624.12217 624.12217 17000 -16013.636 -16013.636 -16080.181 -16080.181 257.53531 257.53531 36813.626 36813.626 21.965972 21.965972 Loop time of 46.7358 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.982 hours/ns, 21.397 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.654 | 46.654 | 46.654 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015047 | 0.015047 | 0.015047 | 0.0 | 0.03 Output | 6.7938e-05 | 6.7938e-05 | 6.7938e-05 | 0.0 | 0.00 Modify | 0.061631 | 0.061631 | 0.061631 | 0.0 | 0.13 Other | | 0.005241 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214032 ave 214032 max 214032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214032 Ave neighs/atom = 107.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.055214281132, Press = -0.987723807508632 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16013.636 -16013.636 -16080.181 -16080.181 257.53531 257.53531 36813.626 36813.626 21.965972 21.965972 18000 -16015.82 -16015.82 -16082.862 -16082.862 259.46037 259.46037 36854.852 36854.852 -2457.3615 -2457.3615 Loop time of 46.823 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.006 hours/ns, 21.357 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.741 | 46.741 | 46.741 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015134 | 0.015134 | 0.015134 | 0.0 | 0.03 Output | 3.0677e-05 | 3.0677e-05 | 3.0677e-05 | 0.0 | 0.00 Modify | 0.061729 | 0.061729 | 0.061729 | 0.0 | 0.13 Other | | 0.005221 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213670 ave 213670 max 213670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213670 Ave neighs/atom = 106.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.127395504843, Press = 0.404884231026261 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16015.82 -16015.82 -16082.862 -16082.862 259.46037 259.46037 36854.852 36854.852 -2457.3615 -2457.3615 19000 -16016.085 -16016.085 -16079.336 -16079.336 244.78841 244.78841 36799.032 36799.032 578.1122 578.1122 Loop time of 46.852 on 1 procs for 1000 steps with 2000 atoms Performance: 1.844 ns/day, 13.014 hours/ns, 21.344 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.77 | 46.77 | 46.77 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015178 | 0.015178 | 0.015178 | 0.0 | 0.03 Output | 4.6127e-05 | 4.6127e-05 | 4.6127e-05 | 0.0 | 0.00 Modify | 0.061867 | 0.061867 | 0.061867 | 0.0 | 0.13 Other | | 0.005277 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213224 ave 213224 max 213224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213224 Ave neighs/atom = 106.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.167094294821, Press = 4.95159445460197 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16016.085 -16016.085 -16079.336 -16079.336 244.78841 244.78841 36799.032 36799.032 578.1122 578.1122 20000 -16016.504 -16016.504 -16081.081 -16081.081 249.91946 249.91946 36815.873 36815.873 -80.797315 -80.797315 Loop time of 46.759 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.989 hours/ns, 21.386 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.677 | 46.677 | 46.677 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015117 | 0.015117 | 0.015117 | 0.0 | 0.03 Output | 3.2912e-05 | 3.2912e-05 | 3.2912e-05 | 0.0 | 0.00 Modify | 0.061785 | 0.061785 | 0.061785 | 0.0 | 0.13 Other | | 0.005263 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213496 ave 213496 max 213496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213496 Ave neighs/atom = 106.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.159125190923, Press = 3.64513080641519 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16016.504 -16016.504 -16081.081 -16081.081 249.91946 249.91946 36815.873 36815.873 -80.797315 -80.797315 21000 -16015.326 -16015.326 -16079.629 -16079.629 248.85685 248.85685 36732.57 36732.57 4143.3798 4143.3798 Loop time of 46.7135 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.976 hours/ns, 21.407 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.631 | 46.631 | 46.631 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015084 | 0.015084 | 0.015084 | 0.0 | 0.03 Output | 3.2852e-05 | 3.2852e-05 | 3.2852e-05 | 0.0 | 0.00 Modify | 0.061841 | 0.061841 | 0.061841 | 0.0 | 0.13 Other | | 0.005232 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213450 ave 213450 max 213450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213450 Ave neighs/atom = 106.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163911568439, Press = -0.412907925318778 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16015.326 -16015.326 -16079.629 -16079.629 248.85685 248.85685 36732.57 36732.57 4143.3798 4143.3798 22000 -16017.238 -16017.238 -16081.541 -16081.541 248.86095 248.86095 36812.321 36812.321 -87.140452 -87.140452 Loop time of 46.7697 on 1 procs for 1000 steps with 2000 atoms Performance: 1.847 ns/day, 12.992 hours/ns, 21.381 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.688 | 46.688 | 46.688 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015156 | 0.015156 | 0.015156 | 0.0 | 0.03 Output | 3.1579e-05 | 3.1579e-05 | 3.1579e-05 | 0.0 | 0.00 Modify | 0.061738 | 0.061738 | 0.061738 | 0.0 | 0.13 Other | | 0.005264 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214550 ave 214550 max 214550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214550 Ave neighs/atom = 107.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.165938742705, Press = 1.40629923884406 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16017.238 -16017.238 -16081.541 -16081.541 248.86095 248.86095 36812.321 36812.321 -87.140452 -87.140452 23000 -16016.236 -16016.236 -16075.691 -16075.691 230.09725 230.09725 36876.886 36876.886 -3055.137 -3055.137 Loop time of 46.8853 on 1 procs for 1000 steps with 2000 atoms Performance: 1.843 ns/day, 13.024 hours/ns, 21.329 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.803 | 46.803 | 46.803 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015138 | 0.015138 | 0.015138 | 0.0 | 0.03 Output | 2.3323e-05 | 2.3323e-05 | 2.3323e-05 | 0.0 | 0.00 Modify | 0.061914 | 0.061914 | 0.061914 | 0.0 | 0.13 Other | | 0.005225 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213366 ave 213366 max 213366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213366 Ave neighs/atom = 106.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.177263932822, Press = 0.650802402585475 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16016.236 -16016.236 -16075.691 -16075.691 230.09725 230.09725 36876.886 36876.886 -3055.137 -3055.137 24000 -16013.22 -16013.22 -16079.303 -16079.303 255.74739 255.74739 36800.651 36800.651 712.88479 712.88479 Loop time of 47.0047 on 1 procs for 1000 steps with 2000 atoms Performance: 1.838 ns/day, 13.057 hours/ns, 21.274 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.922 | 46.922 | 46.922 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015357 | 0.015357 | 0.015357 | 0.0 | 0.03 Output | 3.9474e-05 | 3.9474e-05 | 3.9474e-05 | 0.0 | 0.00 Modify | 0.062021 | 0.062021 | 0.062021 | 0.0 | 0.13 Other | | 0.005279 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212520 ave 212520 max 212520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212520 Ave neighs/atom = 106.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.129576045979, Press = 3.23759265657455 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16013.22 -16013.22 -16079.303 -16079.303 255.74739 255.74739 36800.651 36800.651 712.88479 712.88479 25000 -16015.385 -16015.385 -16079.97 -16079.97 249.95096 249.95096 36822.893 36822.893 -342.85715 -342.85715 Loop time of 47.0033 on 1 procs for 1000 steps with 2000 atoms Performance: 1.838 ns/day, 13.056 hours/ns, 21.275 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.921 | 46.921 | 46.921 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015128 | 0.015128 | 0.015128 | 0.0 | 0.03 Output | 3.8262e-05 | 3.8262e-05 | 3.8262e-05 | 0.0 | 0.00 Modify | 0.061989 | 0.061989 | 0.061989 | 0.0 | 0.13 Other | | 0.005253 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213644 ave 213644 max 213644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213644 Ave neighs/atom = 106.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.178913733802, Press = 2.79115936467471 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16015.385 -16015.385 -16079.97 -16079.97 249.95096 249.95096 36822.893 36822.893 -342.85715 -342.85715 26000 -16014.544 -16014.544 -16080.205 -16080.205 254.1146 254.1146 36778.229 36778.229 1896.5808 1896.5808 Loop time of 47.0316 on 1 procs for 1000 steps with 2000 atoms Performance: 1.837 ns/day, 13.064 hours/ns, 21.262 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.949 | 46.949 | 46.949 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0152 | 0.0152 | 0.0152 | 0.0 | 0.03 Output | 4.2079e-05 | 4.2079e-05 | 4.2079e-05 | 0.0 | 0.00 Modify | 0.062044 | 0.062044 | 0.062044 | 0.0 | 0.13 Other | | 0.005281 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213576 ave 213576 max 213576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213576 Ave neighs/atom = 106.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148059808978, Press = 1.69621153789013 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16014.544 -16014.544 -16080.205 -16080.205 254.1146 254.1146 36778.229 36778.229 1896.5808 1896.5808 27000 -16013.203 -16013.203 -16079.674 -16079.674 257.24859 257.24859 36793.624 36793.624 1132.2778 1132.2778 Loop time of 47.024 on 1 procs for 1000 steps with 2000 atoms Performance: 1.837 ns/day, 13.062 hours/ns, 21.266 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.942 | 46.942 | 46.942 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015093 | 0.015093 | 0.015093 | 0.0 | 0.03 Output | 2.9605e-05 | 2.9605e-05 | 2.9605e-05 | 0.0 | 0.00 Modify | 0.062054 | 0.062054 | 0.062054 | 0.0 | 0.13 Other | | 0.005284 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214472 ave 214472 max 214472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214472 Ave neighs/atom = 107.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.139352869776, Press = 0.714691824244356 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16013.203 -16013.203 -16079.674 -16079.674 257.24859 257.24859 36793.624 36793.624 1132.2778 1132.2778 28000 -16017.269 -16017.269 -16077.321 -16077.321 232.4077 232.4077 36852.931 36852.931 -1798.7976 -1798.7976 Loop time of 46.952 on 1 procs for 1000 steps with 2000 atoms Performance: 1.840 ns/day, 13.042 hours/ns, 21.298 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.869 | 46.869 | 46.869 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015201 | 0.015201 | 0.015201 | 0.0 | 0.03 Output | 4.7269e-05 | 4.7269e-05 | 4.7269e-05 | 0.0 | 0.00 Modify | 0.062057 | 0.062057 | 0.062057 | 0.0 | 0.13 Other | | 0.005264 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214058 ave 214058 max 214058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214058 Ave neighs/atom = 107.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.114222921815, Press = 0.576764303172523 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16017.269 -16017.269 -16077.321 -16077.321 232.4077 232.4077 36852.931 36852.931 -1798.7976 -1798.7976 29000 -16013.297 -16013.297 -16078.734 -16078.734 253.24817 253.24817 36781.2 36781.2 1811.7343 1811.7343 Loop time of 46.8388 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.011 hours/ns, 21.350 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.755 | 46.755 | 46.755 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015512 | 0.015512 | 0.015512 | 0.0 | 0.03 Output | 4.5185e-05 | 4.5185e-05 | 4.5185e-05 | 0.0 | 0.00 Modify | 0.062569 | 0.062569 | 0.062569 | 0.0 | 0.13 Other | | 0.005424 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212644 ave 212644 max 212644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212644 Ave neighs/atom = 106.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145698214407, Press = 2.72900991811539 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16013.297 -16013.297 -16078.734 -16078.734 253.24817 253.24817 36781.2 36781.2 1811.7343 1811.7343 30000 -16015.082 -16015.082 -16081.166 -16081.166 255.75472 255.75472 36811.298 36811.298 145.43435 145.43435 Loop time of 46.7931 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 12.998 hours/ns, 21.371 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.71 | 46.71 | 46.71 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015463 | 0.015463 | 0.015463 | 0.0 | 0.03 Output | 8.8456e-05 | 8.8456e-05 | 8.8456e-05 | 0.0 | 0.00 Modify | 0.062102 | 0.062102 | 0.062102 | 0.0 | 0.13 Other | | 0.005302 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213854 ave 213854 max 213854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213854 Ave neighs/atom = 106.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.197310040257, Press = 0.495951324665404 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16015.082 -16015.082 -16081.166 -16081.166 255.75472 255.75472 36811.298 36811.298 145.43435 145.43435 31000 -16016.995 -16016.995 -16080.529 -16080.529 245.88338 245.88338 36839.427 36839.427 -1626.9038 -1626.9038 Loop time of 46.6486 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.958 hours/ns, 21.437 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.566 | 46.566 | 46.566 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015462 | 0.015462 | 0.015462 | 0.0 | 0.03 Output | 7.4059e-05 | 7.4059e-05 | 7.4059e-05 | 0.0 | 0.00 Modify | 0.062055 | 0.062055 | 0.062055 | 0.0 | 0.13 Other | | 0.005346 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213694 ave 213694 max 213694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213694 Ave neighs/atom = 106.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152252949015, Press = 0.444153865588829 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16016.995 -16016.995 -16080.529 -16080.529 245.88338 245.88338 36839.427 36839.427 -1626.9038 -1626.9038 32000 -16015.19 -16015.19 -16079.395 -16079.395 248.48187 248.48187 36810.183 36810.183 274.96491 274.96491 Loop time of 46.6411 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.956 hours/ns, 21.440 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.557 | 46.557 | 46.557 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01574 | 0.01574 | 0.01574 | 0.0 | 0.03 Output | 3.9765e-05 | 3.9765e-05 | 3.9765e-05 | 0.0 | 0.00 Modify | 0.062557 | 0.062557 | 0.062557 | 0.0 | 0.13 Other | | 0.00555 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213204 ave 213204 max 213204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213204 Ave neighs/atom = 106.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.142040427502, Press = 1.75365836790483 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16015.19 -16015.19 -16079.395 -16079.395 248.48187 248.48187 36810.183 36810.183 274.96491 274.96491 33000 -16017.88 -16017.88 -16080.35 -16080.35 241.76639 241.76639 36779.444 36779.444 1746.1805 1746.1805 Loop time of 46.6497 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.958 hours/ns, 21.436 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.567 | 46.567 | 46.567 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015403 | 0.015403 | 0.015403 | 0.0 | 0.03 Output | 7.6764e-05 | 7.6764e-05 | 7.6764e-05 | 0.0 | 0.00 Modify | 0.062063 | 0.062063 | 0.062063 | 0.0 | 0.13 Other | | 0.005328 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213638 ave 213638 max 213638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213638 Ave neighs/atom = 106.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.079631974398, Press = 0.925629939487425 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16017.88 -16017.88 -16080.35 -16080.35 241.76639 241.76639 36779.444 36779.444 1746.1805 1746.1805 34000 -16016.472 -16016.472 -16080.254 -16080.254 246.84406 246.84406 36791.352 36791.352 1096.8168 1096.8168 Loop time of 46.655 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.960 hours/ns, 21.434 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.572 | 46.572 | 46.572 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015614 | 0.015614 | 0.015614 | 0.0 | 0.03 Output | 4.0716e-05 | 4.0716e-05 | 4.0716e-05 | 0.0 | 0.00 Modify | 0.062401 | 0.062401 | 0.062401 | 0.0 | 0.13 Other | | 0.005433 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213644 ave 213644 max 213644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213644 Ave neighs/atom = 106.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.125654858382, Press = 0.939803783273124 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max ors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16005.124 -16005.124 -16073.867 -16073.867 266.04367 266.04367 36787.259 36787.259 2214.0292 2214.0292 35000 -16004.311 -16004.311 -16072.106 -16072.106 262.37348 262.37348 36874.639 36874.639 -2230.7182 -2230.7182 Loop time of 46.6596 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.961 hours/ns, 21.432 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.577 | 46.577 | 46.577 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014946 | 0.014946 | 0.014946 | 0.0 | 0.03 Output | 3.0036e-05 | 3.0036e-05 | 3.0036e-05 | 0.0 | 0.00 Modify | 0.062454 | 0.062454 | 0.062454 | 0.0 | 0.13 Other | | 0.005216 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213262 ave 213262 max 213262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213262 Ave neighs/atom = 106.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.306110000649, Press = 0.556067279849745 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16004.311 -16004.311 -16072.106 -16072.106 262.37348 262.37348 36874.639 36874.639 -2230.7182 -2230.7182 36000 -16005.568 -16005.568 -16074.389 -16074.389 266.34531 266.34531 36807.843 36807.843 1095.2316 1095.2316 Loop time of 46.6327 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.954 hours/ns, 21.444 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.55 | 46.55 | 46.55 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014946 | 0.014946 | 0.014946 | 0.0 | 0.03 Output | 4.0626e-05 | 4.0626e-05 | 4.0626e-05 | 0.0 | 0.00 Modify | 0.062252 | 0.062252 | 0.062252 | 0.0 | 0.13 Other | | 0.005217 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212074 ave 212074 max 212074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212074 Ave neighs/atom = 106.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.302723277267, Press = 1.26804274999461 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16005.568 -16005.568 -16074.389 -16074.389 266.34531 266.34531 36807.843 36807.843 1095.2316 1095.2316 37000 -16003.544 -16003.544 -16076.098 -16076.098 280.79197 280.79197 36843.899 36843.899 -1001.5709 -1001.5709 Loop time of 46.9394 on 1 procs for 1000 steps with 2000 atoms Performance: 1.841 ns/day, 13.039 hours/ns, 21.304 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.856 | 46.856 | 46.856 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014987 | 0.014987 | 0.014987 | 0.0 | 0.03 Output | 4.0516e-05 | 4.0516e-05 | 4.0516e-05 | 0.0 | 0.00 Modify | 0.062763 | 0.062763 | 0.062763 | 0.0 | 0.13 Other | | 0.005257 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213168 ave 213168 max 213168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213168 Ave neighs/atom = 106.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.257873381289, Press = -0.611497104831437 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16003.544 -16003.544 -16076.098 -16076.098 280.79197 280.79197 36843.899 36843.899 -1001.5709 -1001.5709 38000 -16006.436 -16006.436 -16077.535 -16077.535 275.16062 275.16062 36820.236 36820.236 136.65208 136.65208 Loop time of 47.0166 on 1 procs for 1000 steps with 2000 atoms Performance: 1.838 ns/day, 13.060 hours/ns, 21.269 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.934 | 46.934 | 46.934 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015034 | 0.015034 | 0.015034 | 0.0 | 0.03 Output | 3.6468e-05 | 3.6468e-05 | 3.6468e-05 | 0.0 | 0.00 Modify | 0.062663 | 0.062663 | 0.062663 | 0.0 | 0.13 Other | | 0.005246 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213030 ave 213030 max 213030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213030 Ave neighs/atom = 106.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.219625186312, Press = 2.61550016765616 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16006.436 -16006.436 -16077.535 -16077.535 275.16062 275.16062 36820.236 36820.236 136.65208 136.65208 39000 -16004.705 -16004.705 -16075.857 -16075.857 275.3669 275.3669 36845.549 36845.549 -991.73026 -991.73026 Loop time of 46.8337 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.009 hours/ns, 21.352 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.751 | 46.751 | 46.751 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014996 | 0.014996 | 0.014996 | 0.0 | 0.03 Output | 3.5296e-05 | 3.5296e-05 | 3.5296e-05 | 0.0 | 0.00 Modify | 0.062618 | 0.062618 | 0.062618 | 0.0 | 0.13 Other | | 0.005263 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213228 ave 213228 max 213228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213228 Ave neighs/atom = 106.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.230869336565, Press = -0.793421485133038 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16004.705 -16004.705 -16075.857 -16075.857 275.3669 275.3669 36845.549 36845.549 -991.73026 -991.73026 40000 -16006.242 -16006.242 -16076.271 -16076.271 271.02114 271.02114 36781.006 36781.006 2322.1519 2322.1519 Loop time of 46.8616 on 1 procs for 1000 steps with 2000 atoms Performance: 1.844 ns/day, 13.017 hours/ns, 21.339 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.778 | 46.778 | 46.778 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015016 | 0.015016 | 0.015016 | 0.0 | 0.03 Output | 2.9185e-05 | 2.9185e-05 | 2.9185e-05 | 0.0 | 0.00 Modify | 0.063079 | 0.063079 | 0.063079 | 0.0 | 0.13 Other | | 0.005249 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212974 ave 212974 max 212974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212974 Ave neighs/atom = 106.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.155549541618, Press = 1.79703578883477 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16006.242 -16006.242 -16076.271 -16076.271 271.02114 271.02114 36781.006 36781.006 2322.1519 2322.1519 41000 -16002.634 -16002.634 -16074.208 -16074.208 277.0008 277.0008 36856.958 36856.958 -1392.6494 -1392.6494 Loop time of 46.9533 on 1 procs for 1000 steps with 2000 atoms Performance: 1.840 ns/day, 13.043 hours/ns, 21.298 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.87 | 46.87 | 46.87 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015012 | 0.015012 | 0.015012 | 0.0 | 0.03 Output | 3.8322e-05 | 3.8322e-05 | 3.8322e-05 | 0.0 | 0.00 Modify | 0.062871 | 0.062871 | 0.062871 | 0.0 | 0.13 Other | | 0.005264 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213814 ave 213814 max 213814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213814 Ave neighs/at36 Ave neighs/atom = 106.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.110906061369, Press = -0.436016273274131 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15993.724 -15993.724 -16069.854 -16069.854 294.63128 294.63128 36842.798 36842.798 -126.6856 -126.6856 42000 -15995.736 -15995.736 -16071.569 -16071.569 293.47974 293.47974 36861.661 36861.661 -1251.1582 -1251.1582 Loop time of 46.6655 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.963 hours/ns, 21.429 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.583 | 46.583 | 46.583 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01517 | 0.01517 | 0.01517 | 0.0 | 0.03 Output | 3.4835e-05 | 3.4835e-05 | 3.4835e-05 | 0.0 | 0.00 Modify | 0.061984 | 0.061984 | 0.061984 | 0.0 | 0.13 Other | | 0.005535 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212348 ave 212348 max 212348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212348 Ave neighs/atom = 106.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.114002020232, Press = -1.36037722515569 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15995.736 -15995.736 -16071.569 -16071.569 293.47974 293.47974 36861.661 36861.661 -1251.1582 -1251.1582 43000 -15992.574 -15992.574 -16072.868 -16072.868 310.74635 310.74635 36865.789 36865.789 -1545.7712 -1545.7712 Loop time of 46.6877 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.969 hours/ns, 21.419 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.605 | 46.605 | 46.605 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014988 | 0.014988 | 0.014988 | 0.0 | 0.03 Output | 4.6037e-05 | 4.6037e-05 | 4.6037e-05 | 0.0 | 0.00 Modify | 0.062098 | 0.062098 | 0.062098 | 0.0 | 0.13 Other | | 0.005569 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212352 ave 212352 max 212352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212352 Ave neighs/atom = 106.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.145032739776, Press = -1.89392490900485 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15992.574 -15992.574 -16072.868 -16072.868 310.74635 310.74635 36865.789 36865.789 -1545.7712 -1545.7712 44000 -15995.978 -15995.978 -16070.464 -16070.464 288.26906 288.26906 36837.317 36837.317 154.70295 154.70295 Loop time of 46.7297 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.980 hours/ns, 21.400 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.647 | 46.647 | 46.647 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01499 | 0.01499 | 0.01499 | 0.0 | 0.03 Output | 4.5516e-05 | 4.5516e-05 | 4.5516e-05 | 0.0 | 0.00 Modify | 0.062096 | 0.062096 | 0.062096 | 0.0 | 0.13 Other | | 0.005564 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212588 ave 212588 max 212588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212588 Ave neighs/atom = 106.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.193209972134, Press = -2.06276475067476 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15995.978 -15995.978 -16070.464 -16070.464 288.26906 288.26906 36837.317 36837.317 154.70295 154.70295 45000 -15993.101 -15993.101 -16068.749 -16068.749 292.76567 292.76567 36836.093 36836.093 264.034 264.034 Loop time of 46.7458 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.985 hours/ns, 21.392 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.663 | 46.663 | 46.663 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015017 | 0.015017 | 0.015017 | 0.0 | 0.03 Output | 3.722e-05 | 3.722e-05 | 3.722e-05 | 0.0 | 0.00 Modify | 0.062182 | 0.062182 | 0.062182 | 0.0 | 0.13 Other | | 0.005537 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212566 ave 212566 max 212566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212566 Ave neighs/atom = 106.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.237674471491, Press = -1.31197315230074 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15993.101 -15993.101 -16068.749 -16068.749 292.76567 292.76567 36836.093 36836.093 264.034 264.034 46000 -15992.743 -15992.743 -16069.92 -16069.92 298.68185 298.68185 36880.92 36880.92 -2059.2284 -2059.2284 Loop time of 46.7065 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.974 hours/ns, 21.410 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.624 | 46.624 | 46.624 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015158 | 0.015158 | 0.015158 | 0.0 | 0.03 Output | 5.1116e-05 | 5.1116e-05 | 5.1116e-05 | 0.0 | 0.00 Modify | 0.062159 | 0.062159 | 0.062159 | 0.0 | 0.13 Other | | 0.005577 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212492 ave 212492 max 212492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212492 Ave neighs/atom = 106.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.265044457255, Press = -2.46981704828675 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15992.743 -15992.743 -16069.92 -16069.92 298.68185 298.68185 36880.92 36880.92 -2059.2284 -2059.2284 47000 -15996.732 -15996.732 -16071.542 -16071.542 289.52264 289.52264 36809.351 36809.351 1522.7669 1522.7669 Loop time of 46.5857 on 1 procs for 1000 steps with 2000 atoms Performance: 1.855 ns/day, 12.940 hours/ns, 21.466 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.503 | 46.503 | 46.503 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015073 | 0.015073 | 0.015073 | 0.0 | 0.03 Output | 5.0084e-05 | 5.0084e-05 | 5.0084e-05 | 0.0 | 0.00 Modify | 0.061993 | 0.061993 | 0.061993 | 0.0 | 0.13 Other | | 0.005546 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212098 ave 212098 max 212098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212098 Ave neighs/atom = 106.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.282741346594, Press = -2.13445981238255 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15996.732 -15996.732 -16071.542 -16071.542 289.52264 289.52264 36809.351 36809.351 1522.7669 1522.7669 48000 -15993.213 -15993.213 -16071.187 -16071.187 301.76601 301.76601 36808.246 36808.246 1563.6762 1563.6762 Loop time of 46.6171 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.949 hours/ns, 21.451 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.535 | 46.535 | 46.535 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014953 | 0.014953 | 0.014953 | 0.0 | 0.03 Output | 4.5245e-05 | 4.5245e-05 | 4.5245e-05 | 0.0 | 0.00 Modify | 0.061941 | 0.061941 | 0.061941 | 0.0 | 0.13 Other | | 0.005554 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213042 ave 213042 max 213042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213042 Ave neighs/atom = 106.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.28696378123, Press = -1.34933817873932 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15993.213 -15993.213 -16071.187 -16071.187 301.76601 301.76601 36808.246 36808.246 1563.6762 1563.6762 49000 -15994.604 -15994.604 -16070.302 -16070.302 292.96063 292.96063 36827.052 36827.052 559.82199 559.82199 Loop time of 46.6161 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.949 hours/ns, 21.452 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.534 | 46.534 | 46.534 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015063 | 0.015063 | 0.015063 | 0.0 | 0.03 Output | 3.5967e-05 | 3.5967e-05 | 3.5967e-05 | 0.0 | 0.00 Modify | 0.061906 | 0.061906 | 0.061906 | 0.0 | 0.13 Other | | 0.005536 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212936 ave 212936 max 212936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212936 Ave neighs/atom = 106.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.270174448149, Press = -0.803681665424324 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15994.604 -15994.604 -16070.302 -16070.302 292.96063 292.96063 36827.052 36827.052 559.82199 559.82199 50000 -15992.551 -15992.551 -16069.296 -16069.296 297.01237 297.01237 36842.108 36842.108 -29.514311 -29.514311 Loop time of 46.5562 on 1 procs for 1000 steps with 2000 atoms Performance: 1.856 ns/day, 12.932 hours/ns, 21.479 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.474 | 46.474 | 46.474 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015076 | 0.015076 | 0.015076 | 0.0 | 0.03 Output | 4.9734e-05 | 4.9734e-05 | 4.9734e-05 | 0.0 | 0.00 Modify | 0.06189 | 0.06189 | 0.06189 | 0.0 | 0.13 Other | | 0.005521 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212792 ave 212792 max 212792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212792 Ave neighs/atom = 106.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.250326075422, Press = -1.18678275297787 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15992.551 -15992.551 -16069.296 -16069.296 297.01237 297.01237 36842.108 36842.108 -29.514311 -29.514311 51000 -15992.831 -15992.831 -16068.782 -16068.782 293.93998 293.93998 36830.29 36830.29 525.66295 525.66295 Loop time of 46.5374 on 1 procs for 1000 steps with 2000 atoms Performance: 1.857 ns/day, 12.927 hours/ns, 21.488 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.455 | 46.455 | 46.455 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014948 | 0.014948 | 0.014948 | 0.0 | 0.03 Output | 4.6267e-05 | 4.6267e-05 | 4.6267e-05 | 0.0 | 0.00 Modify | 0.061867 | 0.061867 | 0.061867 | 0.0 | 0.13 Other | | 0.005531 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212404 ave 212404 max 212404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212404 Ave neighs/atom = 106.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.258350733761, Press = -0.840108110896331 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15992.831 -15992.831 -16068.782 -16068.782 293.93998 293.93998 36830.29 36830.29 525.66295 525.66295 52000 -15995.889 -15995.889 -16070.546 -16070.546 288.92876 288.92876 36853.57 36853.57 -837.40418 -837.40418 Loop time of 46.5835 on 1 procs for 1000 steps with 2000 atoms Performance: 1.855 ns/day, 12.940 hours/ns, 21.467 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.501 | 46.501 | 46.501 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015019 | 0.015019 | 0.015019 | 0.0 | 0.03 Output | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.00 Modify | 0.061906 | 0.061906 | 0.061906 | 0.0 | 0.13 Other | | 0.005537 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212444 ave 212444 max 212444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212444 Ave neighs/atom = 106.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.220616804804, Press = -1.60863910395651 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15995.889 -15995.889 -16070.546 -16070.546 288.92876 288.92876 36853.57 36853.57 -837.40418 -837.40418 53000 -15993.202 -15993.202 -16072.568 -16072.568 307.1555 307.1555 36824.365 36824.365 703.46317 703.46317 Loop time of 46.5714 on 1 procs for 1000 steps with 2000 atoms Performance: 1.855 ns/day, 12.936 hours/ns, 21.472 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.489 | 46.489 | 46.489 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014914 | 0.014914 | 0.014914 | 0.0 | 0.03 Output | 4.5104e-05 | 4.5104e-05 | 4.5104e-05 | 0.0 | 0.00 Modify | 0.061992 | 0.061992 | 0.061992 | 0.0 | 0.13 Other | | 0.005533 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212318 ave 212318 max 212318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212318 Ave neighs/atom = 106.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.230755138963, Press = -1.94702426267615 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15993.202 -15993.202 -16072.568 -16072.568 307.1555 307.1555 36824.365 36824.365 703.46317 703.46317 54000 -15994.678 -15994.678 -16070.495 -16070.495 293.41974 293.41974 36795.818 36795.818 2235.118 2235.118 Loop time of 46.6037 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.945 hours/ns, 21.458 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.521 | 46.521 | 46.521 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015004 | 0.015004 | 0.015004 | 0.0 | 0.03 Output | 3.5487e-05 | 3.5487e-05 | 3.5487e-05 | 0.0 | 0.00 Modify | 0.061901 | 0.061901 | 0.061901 | 0.0 | 0.13 Other | | 0.005513 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212850 ave 212850 max 212850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212850 Ave neighs/atom = 106.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.25905385071, Press = -1.24443474016385 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15994.678 -15994.678 -16070.495 -16070.495 293.41974 293.41974 36795.818 36795.818 2235.118 2235.118 55000 -15997.648 -15997.648 -16071.946 -16071.946 287.54123 287.54123 36785.042 36785.042 2731.4669 2731.4669 Loop time of 46.5888 on 1 procs for 1000 steps with 2000 atoms Performance: 1.855 ns/day, 12.941 hours/ns, 21.464 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.506 | 46.506 | 46.506 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015085 | 0.015085 | 0.015085 | 0.0 | 0.03 Output | 4.9182e-05 | 4.9182e-05 | 4.9.0 | 0.00 Modify | 0.061527 | 0.061527 | 0.061527 | 0.0 | 0.13 Other | | 0.005221 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211468 ave 211468 max 211468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211468 Ave neighs/atom = 105.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.898079679637, Press = 0.463148494768283 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -15976.247 -15976.247 -16059.809 -16059.809 323.39284 323.39284 36848.282 36848.282 874.15986 874.15986 56000 -15971.661 -15971.661 -16058.81 -16058.81 337.27585 337.27585 36873.534 36873.534 -235.66546 -235.66546 Loop time of 46.6624 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.962 hours/ns, 21.431 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.58 | 46.58 | 46.58 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01504 | 0.01504 | 0.01504 | 0.0 | 0.03 Output | 3.731e-05 | 3.731e-05 | 3.731e-05 | 0.0 | 0.00 Modify | 0.061799 | 0.061799 | 0.061799 | 0.0 | 0.13 Other | | 0.005285 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211712 ave 211712 max 211712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211712 Ave neighs/atom = 105.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879551258189, Press = 0.125662377890526 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -15971.661 -15971.661 -16058.81 -16058.81 337.27585 337.27585 36873.534 36873.534 -235.66546 -235.66546 57000 -15976.227 -15976.227 -16060.298 -16060.298 325.36523 325.36523 36884.332 36884.332 -1010.3135 -1010.3135 Loop time of 46.9306 on 1 procs for 1000 steps with 2000 atoms Performance: 1.841 ns/day, 13.036 hours/ns, 21.308 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.842 | 46.842 | 46.842 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016391 | 0.016391 | 0.016391 | 0.0 | 0.03 Output | 8.0811e-05 | 8.0811e-05 | 8.0811e-05 | 0.0 | 0.00 Modify | 0.063595 | 0.063595 | 0.063595 | 0.0 | 0.14 Other | | 0.008138 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210964 ave 210964 max 210964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210964 Ave neighs/atom = 105.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874755971421, Press = -0.233782273859323 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -15976.227 -15976.227 -16060.298 -16060.298 325.36523 325.36523 36884.332 36884.332 -1010.3135 -1010.3135 58000 -15972.723 -15972.723 -16060.001 -16060.001 337.77263 337.77263 36883.252 36883.252 -796.69717 -796.69717 Loop time of 47.1418 on 1 procs for 1000 steps with 2000 atoms Performance: 1.833 ns/day, 13.095 hours/ns, 21.213 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.044 | 47.044 | 47.044 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01909 | 0.01909 | 0.01909 | 0.0 | 0.04 Output | 0.00011197 | 0.00011197 | 0.00011197 | 0.0 | 0.00 Modify | 0.066545 | 0.066545 | 0.066545 | 0.0 | 0.14 Other | | 0.01202 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211000 ave 211000 max 211000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211000 Ave neighs/atom = 105.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882142155868, Press = 0.619826923359349 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -15972.723 -15972.723 -16060.001 -16060.001 337.77263 337.77263 36883.252 36883.252 -796.69717 -796.69717 59000 -15977.492 -15977.492 -16061.373 -16061.373 324.62842 324.62842 36851.788 36851.788 594.45634 594.45634 Loop time of 47.2083 on 1 procs for 1000 steps with 2000 atoms Performance: 1.830 ns/day, 13.113 hours/ns, 21.183 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.11 | 47.11 | 47.11 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019397 | 0.019397 | 0.019397 | 0.0 | 0.04 Output | 0.00010666 | 0.00010666 | 0.00010666 | 0.0 | 0.00 Modify | 0.066816 | 0.066816 | 0.066816 | 0.0 | 0.14 Other | | 0.01241 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211078 ave 211078 max 211078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211078 Ave neighs/atom = 105.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839583107671, Press = 1.07990743645054 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -15977.492 -15977.492 -16061.373 -16061.373 324.62842 324.62842 36851.788 36851.788 594.45634 594.45634 60000 -15971.018 -15971.018 -16057.479 -16057.479 334.61286 334.61286 36840.812 36840.812 1532.8239 1532.8239 Loop time of 47.1867 on 1 procs for 1000 steps with 2000 atoms Performance: 1.831 ns/day, 13.107 hours/ns, 21.192 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.085 | 47.085 | 47.085 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020299 | 0.020299 | 0.020299 | 0.0 | 0.04 Output | 9.4377e-05 | 9.4377e-05 | 9.4377e-05 | 0.0 | 0.00 Modify | 0.067922 | 0.067922 | 0.067922 | 0.0 | 0.14 Other | | 0.01361 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211670 ave 211670 max 211670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211670 Ave neighs/atom = 105.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.823033489659, Press = -0.317741596864691 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -15971.018 -15971.018 -16057.479 -16057.479 334.61286 334.61286 36840.812 36840.812 1532.8239 1532.8239 61000 -15975.216 -15975.216 -16061.905 -16061.905 335.49303 335.49303 36884.561 36884.561 -1101.0688 -1101.0688 Loop time of 47.2781 on 1 procs for 1000 steps with 2000 atoms Performance: 1.827 ns/day, 13.133 hours/ns, 21.151 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.179 | 47.179 | 47.179 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019495 | 0.019495 | 0.019495 | 0.0 | 0.04 Output | 0.00010542 | 0.00010542 | 0.00010542 | 0.0 | 0.00 Modify | 0.066977 | 0.066977 | 0.066977 | 0.0 | 0.14 Other | | 0.01259 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211344 ave 211344 max 211344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211344 Ave neighs/atom = 105.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878801524744, Press = 0.340544001716076 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -15975.216 -15975.216 -16061.905 -16061.905 335.49303 335.49303 36884.561 36884.561 -1101.0688 -1101.0688 62000 -15969.503 -15969.503 -16058.131 -16058.131 342.99991 342.99991 36875.201 36875.201 -37.125336 -37.125336 Loop time of 47.3343 on 1 procs for 1000 steps with 2000 atoms Performance: 1.825 ns/day, 13.148 hours/ns, 21.126 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.232 | 47.232 | 47.232 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02042 | 0.02042 | 0.02042 | 0.0 | 0.04 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.00 Modify | 0.068307 | 0.068307 | 0.068307 | 0.0 | 0.14 Other | | 0.01369 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211196 ave 211196 max 211196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211196 Ave neighs/atom = 105.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.88618113465, Press = 0.359342516644856 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -15969.503 -15969.503 -16058.131 -16058.131 342.99991 342.99991 36875.201 36875.201 -37.125336 -37.125336 63000 -15975.48 -15975.48 -16059.237 -16059.237 324.15005 324.15005 36890.993 36890.993 -1022.834 -1022.834 Loop time of 47.3831 on 1 procs for 1000 steps with 2000 atoms Performance: 1.823 ns/day, 13.162 hours/ns, 21.105 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.284 | 47.284 | 47.284 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019352 | 0.019352 | 0.019352 | 0.0 | 0.04 Output | 0.00010628 | 0.00010628 | 0.00010628 | 0.0 | 0.00 Modify | 0.06708 | 0.06708 | 0.06708 | 0.0 | 0.14 Other | | 0.01233 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211240 ave 211240 max 211240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211240 Ave neighs/atom = 105.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923319227046, Press = 0.150183490708777 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -15975.48 -15975.48 -16059.237 -16059.237 324.15005 324.15005 36890.993 36890.993 -1022.834 -1022.834 64000 -15968.339 -15968.339 -16058.995 -16058.995 350.8501 350.8501 36896.919 36896.919 -1319.5945 -1319.5945 Loop time of 47.3386 on 1 procs for 1000 steps with 2000 atoms Performance: 1.825 ns/day, 13.150 hours/ns, 21.124 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.239 | 47.239 | 47.239 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019775 | 0.019775 | 0.019775 | 0.0 | 0.04 Output | 7.7546e-05 | 7.7546e-05 | 7.7546e-05 | 0.0 | 0.00 Modify | 0.06733 | 0.06733 | 0.06733 | 0.0 | 0.14 Other | | 0.01284 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210898 ave 210898 max 210898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210898 Ave neighs/atom = 105.449 Neighbor list builds = 0 Dangerous builds = 0 36868.5712968045 LAMMPS calculation completed