LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.6375068 3.6375068 3.6375068 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.375068 36.375068 36.375068) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.375068 36.375068 36.375068) create_atoms CPU = 0.005 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 48129.5109598337 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_865505436319_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 34746.398 34746.398 34584.528 34584.528 313.15 313.15 48129.511 48129.511 3592.2757 3592.2757 1000 34932.676 34932.676 34759.16 34759.16 335.6789 335.6789 48930.596 48930.596 370.37887 370.37887 Loop time of 106.944 on 1 procs for 1000 steps with 4000 atoms Performance: 0.808 ns/day, 29.707 hours/ns, 9.351 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.93 | 105.93 | 105.93 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20456 | 0.20456 | 0.20456 | 0.0 | 0.19 Output | 0.00022932 | 0.00022932 | 0.00022932 | 0.0 | 0.00 Modify | 0.7017 | 0.7017 | 0.7017 | 0.0 | 0.66 Other | | 0.1043 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 992000.0 ave 992000 max 992000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992000 Ave neighs/atom = 248.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 34932.676 34932.676 34759.16 34759.16 335.6789 335.6789 48930.596 48930.596 370.37887 370.37887 2000 34917.477 34917.477 34753.831 34753.831 316.58458 316.58458 48858.357 48858.357 788.81564 788.81564 Loop time of 105.475 on 1 procs for 1000 steps with 4000 atoms Performance: 0.819 ns/day, 29.299 hours/ns, 9.481 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.47 | 104.47 | 104.47 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20262 | 0.20262 | 0.20262 | 0.0 | 0.19 Output | 0.00021203 | 0.00021203 | 0.00021203 | 0.0 | 0.00 Modify | 0.69308 | 0.69308 | 0.69308 | 0.0 | 0.66 Other | | 0.1047 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8274.00 ave 8274 max 8274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 958262.0 ave 958262 max 958262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 958262 Ave neighs/atom = 239.56550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 34917.477 34917.477 34753.831 34753.831 316.58458 316.58458 48858.357 48858.357 788.81564 788.81564 3000 34920.788 34920.788 34755.16 34755.16 320.41744 320.41744 48879.869 48879.869 839.82869 839.82869 Loop time of 108.469 on 1 procs for 1000 steps with 4000 atoms Performance: 0.797 ns/day, 30.130 hours/ns, 9.219 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.44 | 107.44 | 107.44 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20826 | 0.20826 | 0.20826 | 0.0 | 0.19 Output | 0.00031434 | 0.00031434 | 0.00031434 | 0.0 | 0.00 Modify | 0.71714 | 0.71714 | 0.71714 | 0.0 | 0.66 Other | | 0.1069 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8265.00 ave 8265 max 8265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 960594.0 ave 960594 max 960594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 960594 Ave neighs/atom = 240.14850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_total_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 34854.15 34854.15 34724.797 34724.797 250.24153 250.24153 48781.061 48781.061 -1064.9812 -1064.9812 4000 34853.237 34853.237 34722.328 34722.328 253.25249 253.25249 48687.042 48687.042 963.18159 963.18159 Loop time of 107.317 on 1 procs for 1000 steps with 4000 atoms Performance: 0.805 ns/day, 29.810 hours/ns, 9.318 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.3 | 106.3 | 106.3 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2052 | 0.2052 | 0.2052 | 0.0 | 0.19 Output | 0.00021198 | 0.00021198 | 0.00021198 | 0.0 | 0.00 Modify | 0.70503 | 0.70503 | 0.70503 | 0.0 | 0.66 Other | | 0.1041 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8236.00 ave 8236 max 8236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 964084.0 ave 964084 max 964084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964084 Ave neighs/atom = 241.02100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 34853.237 34853.237 34722.328 34722.328 253.25249 253.25249 48687.042 48687.042 963.18159 963.18159 5000 34856 34856 34724.383 34724.383 254.62142 254.62142 48746.277 48746.277 -314.3442 -314.3442 Loop time of 106.407 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.557 hours/ns, 9.398 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.4 | 105.4 | 105.4 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20484 | 0.20484 | 0.20484 | 0.0 | 0.19 Output | 0.00019469 | 0.00019469 | 0.00019469 | 0.0 | 0.00 Modify | 0.6986 | 0.6986 | 0.6986 | 0.0 | 0.66 Other | | 0.1023 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8278.00 ave 8278 max 8278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 966122.0 ave 966122 max 966122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966122 Ave neighs/atom = 241.53050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.322164002126, Press = 1011.57216880463 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 34856 34856 34724.383 34724.383 254.62142 254.62142 48746.277 48746.277 -314.3442 -314.3442 6000 34850.147 34850.147 34718.486 34718.486 254.70772 254.70772 48678.407 48678.407 873.72343 873.72343 Loop time of 106.388 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.552 hours/ns, 9.400 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.36 | 105.36 | 105.36 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20427 | 0.20427 | 0.20427 | 0.0 | 0.19 Output | 0.00017777 | 0.00017777 | 0.00017777 | 0.0 | 0.00 Modify | 0.7175 | 0.7175 | 0.7175 | 0.0 | 0.67 Other | | 0.1025 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8227.00 ave 8227 max 8227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 964730.0 ave 964730 max 964730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964730 Ave neighs/atom = 241.18250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.886407758443, Press = 46.5099535182966 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 34850.147 34850.147 34718.486 34718.486 254.70772 254.70772 48678.407 48678.407 873.72343 873.72343 7000 34855.475 34855.475 34724.275 34724.275 253.81581 253.81581 48720.733 48720.733 406.1087 406.1087 Loop time of 107.169 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.769 hours/ns, 9.331 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.13 | 106.13 | 106.13 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2069 | 0.2069 | 0.2069 | 0.0 | 0.19 Output | 0.00032529 | 0.00032529 | 0.00032529 | 0.0 | 0.00 Modify | 0.72984 | 0.72984 | 0.72984 | 0.0 | 0.68 Other | | 0.1033 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8243.00 ave 8243 max 8243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 966594.0 ave 966594 max 966594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966594 Ave neighs/atom = 241.64850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.102257439976, Press = 22.6281259925864 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 34855.475 34855.475 34724.275 34724.275 253.81581 253.81581 48720.733 48720.733 406.1087 406.1087 8000 34859.07 34859.07 34726.052 34726.052 257.3333 257.3333 48787.812 48787.812 -1145.1046 -1145.1046 Loop time of 106.83 on 1 procs for 1000 steps with 4000 atoms Performance: 0.809 ns/day, 29.675 hours/ns, 9.361 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.8 | 105.8 | 105.8 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20783 | 0.20783 | 0.20783 | 0.0 | 0.19 Output | 0.00017873 | 0.00017873 | 0.00017873 | 0.0 | 0.00 Modify | 0.71815 | 0.71815 | 0.71815 | 0.0 | 0.67 Other | | 0.1021 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8244.00 ave 8244 max 8244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 965038.0 ave 965038 max 965038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 965038 Ave neighs/atom = 241.25950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.216890804655, Press = 19.8815688062837 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 34859.07 34859.07 34726.052 34726.052 257.3333 257.3333 48787.812 48787.812 -1145.1046 -1145.1046 9000 34850.586 34850.586 34722.143 34722.143 248.48136 248.48136 48683.559 48683.559 1003.6721 1003.6721 Loop time of 105.883 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.412 hours/ns, 9.444 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.86 | 104.86 | 104.86 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20389 | 0.20389 | 0.20389 | 0.0 | 0.19 Output | 0.00017679 | 0.00017679 | 0.00017679 | 0.0 | 0.00 Modify | 0.71731 | 0.71731 | 0.71731 | 0.0 | 0.68 Other | | 0.1025 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8214.00 ave 8214 max 8214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 963368.0 ave 963368 max 963368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 963368 Ave neighs/atom = 240.84200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.3296754601, Press = 15.0077644934982 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 34850.586 34850.586 34722.143 34722.143 248.48136 248.48136 48683.559 48683.559 1003.6721 1003.6721 10000 34856.128 34856.128 34725.737 34725.737 252.2495 252.2495 48735.816 48735.816 244.55936 244.55936 Loop time of 106.391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.553 hours/ns, 9.399 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.37 | 105.37 | 105.37 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20493 | 0.20493 | 0.20493 | 0.0 | 0.19 Output | 0.0001766 | 0.0001766 | 0.0001766 | 0.0 | 0.00 Modify | 0.71543 | 0.71543 | 0.71543 | 0.0 | 0.67 Other | | 0.1024 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8226.00 ave 8226 max 8226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 966224.0 ave 966224 max 966224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966224 Ave neighs/atom = 241.55600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.339488379838, Press = 15.5882940367037 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 34856.128 34856.128 34725.737 34725.737 252.2495 252.2495 48735.816 48735.816 244.55936 244.55936 11000 34853.701 34853.701 34722.811 34722.811 253.21629 253.21629 48705.09 48705.09 586.58906 586.58906 Loop time of 105.358 on 1 procs for 1000 steps with 4000 atoms Performance: 0.820 ns/day, 29.266 hours/ns, 9.491 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.35 | 104.35 | 104.35 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2027 | 0.2027 | 0.2027 | 0.0 | 0.19 Output | 0.00023029 | 0.00023029 | 0.00023029 | 0.0 | 0.00 Modify | 0.70748 | 0.70748 | 0.70748 | 0.0 | 0.67 Other | | 0.1024 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8273.00 ave 8273 max 8273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 964580.0 ave 964580 max 964580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964580 Ave neighs/atom = 241.14500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.418019229473, Press = 2.50041211821025 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 34853.701 34853.701 34722.811 34722.811 253.21629 253.21629 48705.09 48705.09 586.58906 586.58906 12000 34854.922 34854.922 34721.489 34721.489 258.1343 258.1343 48759.409 48759.409 -768.54736 -768.54736 Loop time of 104.898 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.138 hours/ns, 9.533 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.89 | 103.89 | 103.89 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20494 | 0.20494 | 0.20494 | 0.0 | 0.20 Output | 0.00017983 | 0.00017983 | 0.00017983 | 0.0 | 0.00 Modify | 0.70067 | 0.70067 | 0.70067 | 0.0 | 0.67 Other | | 0.1047 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8237.00 ave 8237 max 8237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 965500.0 ave 965500 max 965500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 965500 Ave neighs/atom = 241.37500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.570363497786, Press = 17.2521209287168 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 34854.922 34854.922 34721.489 34721.489 258.1343 258.1343 48759.409 48759.409 -768.54736 -768.54736 13000 34853.108 34853.108 34723.447 34723.447 250.83722 250.83722 48733.31 48733.31 59.478533 59.478533 Loop time of 104.744 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.096 hours/ns, 9.547 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.74 | 103.74 | 103.74 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20232 | 0.20232 | 0.20232 | 0.0 | 0.19 Output | 0.00017755 | 0.00017755 | 0.00017755 | 0.0 | 0.00 Modify | 0.70187 | 0.70187 | 0.70187 | 0.0 | 0.67 Other | | 0.1013 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8250.00 ave 8250 max 8250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 964562.0 ave 964562 max 964562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964562 Ave neighs/atom = 241.14050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.510587972736, Press = 6.90257962309099 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 34853.108 34853.108 34723.447 34723.447 250.83722 250.83722 48733.31 48733.31 59.478533 59.478533 14000 34857.881 34857.881 34725.7 34725.7 255.71306 255.71306 48736.081 48736.081 164.49028 164.49028 Loop time of 105.351 on 1 procs for 1000 steps with 4000 atoms Performance: 0.820 ns/day, 29.264 hours/ns, 9.492 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.34 | 104.34 | 104.34 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20176 | 0.20176 | 0.20176 | 0.0 | 0.19 Output | 0.00017649 | 0.00017649 | 0.00017649 | 0.0 | 0.00 Modify | 0.70985 | 0.70985 | 0.70985 | 0.0 | 0.67 Other | | 0.102 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8235.00 ave 8235 max 8235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 964698.0 ave 964698 max 964698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964698 Ave neighs/atom = 241.17450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.589050057136, Press = 5.59966520346277 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 34857.881 34857.881 34725.7 34725.7 255.71306 255.71306 48736.081 48736.081 164.49028 164.49028 15000 34852.486 34852.486 34723.277 34723.277 249.96257 249.96257 48759.298 48759.298 -676.57853 -676.57853 Loop time of 106.058 on 1 procs for 1000 steps with 4000 atoms Performance: 0.815 ns/day, 29.461 hours/ns, 9.429 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.04 | 105.04 | 105.04 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20376 | 0.20376 | 0.20376 | 0.0 | 0.19 Output | 0.00017515 | 0.00017515 | 0.00017515 | 0.0 | 0.00 Modify | 0.71615 | 0.71615 | 0.71615 | 0.0 | 0.68 Other | | 0.1016 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263.00 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 964542.0 ave 964542 max 964542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964542 Ave neighs/atom = 241.13550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.641930344552, Press = 7.41592771190204 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 34852.486 34852.486 34723.277 34723.277 249.96257 249.96257 48759.298 48759.298 -676.57853 -676.57853 16000 34858.291 34858.291 34724.47 34724.47 258.88547 258.88547 48730.664 48730.664 289.54264 289.54264 Loop time of 106.556 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.599 hours/ns, 9.385 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.53 | 105.53 | 105.53 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20558 | 0.20558 | 0.20558 | 0.0 | 0.19 Output | 0.00018218 | 0.00018218 | 0.00018218 | 0.0 | 0.00 Modify | 0.71774 | 0.71774 | 0.71774 | 0.0 | 0.67 Other | | 0.1019 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8267.00 ave 8267 max 8267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 964074.0 ave 964074 max 964074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964074 Ave neighs/atom = 241.01850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.682180747243, Press = 2.10344287192177 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 34858.291 34858.291 34724.47 34724.47 258.88547 258.88547 48730.664 48730.664 289.54264 289.54264 17000 34854.018 34854.018 34723.759 34723.759 251.99513 251.99513 48778.399 48778.399 -917.64998 -917.64998 Loop time of 107.53 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.869 hours/ns, 9.300 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.48 | 106.48 | 106.48 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20754 | 0.20754 | 0.20754 | 0.0 | 0.19 Output | 0.00031912 | 0.00031912 | 0.00031912 | 0.0 | 0.00 Modify | 0.73522 | 0.73522 | 0.73522 | 0.0 | 0.68 Other | | 0.1035 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8285.00 ave 8285 max 8285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 964524.0 ave 964524 max 964524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964524 Ave neighs/atom = 241.13100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.56514233015, Press = 7.45192886077128 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 34854.018 34854.018 34723.759 34723.759 251.99513 251.99513 48778.399 48778.399 -917.64998 -917.64998 18000 34853.972 34853.972 34720.924 34720.924 257.39171 257.39171 48709.683 48709.683 446.33961 446.33961 Loop time of 105.498 on 1 procs for 1000 steps with 4000 atoms Performance: 0.819 ns/day, 29.305 hours/ns, 9.479 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.49 | 104.49 | 104.49 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20319 | 0.20319 | 0.20319 | 0.0 | 0.19 Output | 0.00017749 | 0.00017749 | 0.00017749 | 0.0 | 0.00 Modify | 0.70769 | 0.70769 | 0.70769 | 0.0 | 0.67 Other | | 0.1017 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8271.00 ave 8271 max 8271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 963540.0 ave 963540 max 963540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 963540 Ave neighs/atom = 240.88500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.471528021539, Press = 4.35607137490811 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 34853.972 34853.972 34720.924 34720.924 257.39171 257.39171 48709.683 48709.683 446.33961 446.33961 19000 34857.161 34857.161 34725.912 34725.912 253.91036 253.91036 48821.502 48821.502 -1877.6184 -1877.6184 Loop time of 104.242 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.956 hours/ns, 9.593 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.24 | 103.24 | 103.24 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20068 | 0.20068 | 0.20068 | 0.0 | 0.19 Output | 0.00022476 | 0.00022476 | 0.00022476 | 0.0 | 0.00 Modify | 0.69758 | 0.69758 | 0.69758 | 0.0 | 0.67 Other | | 0.1016 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8267.00 ave 8267 max 8267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 965246.0 ave 965246 max 965246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 965246 Ave neighs/atom = 241.31150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.362628666084, Press = 4.93702601833294 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 34857.161 34857.161 34725.912 34725.912 253.91036 253.91036 48821.502 48821.502 -1877.6184 -1877.6184 20000 34852.567 34852.567 34720.041 34720.041 256.38044 256.38044 48670.823 48670.823 1245.2854 1245.2854 Loop time of 107.04 on 1 procs for 1000 steps with 4000 atoms Performance: 0.807 ns/day, 29.733 hours/ns, 9.342 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106 | 106 | 106 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20675 | 0.20675 | 0.20675 | 0.0 | 0.19 Output | 0.00017817 | 0.00017817 | 0.00017817 | 0.0 | 0.00 Modify | 0.72926 | 0.72926 | 0.72926 | 0.0 | 0.68 Other | | 0.1022 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8267.00 ave 8267 max 8267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 962896.0 ave 962896 max 962896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 962896 Ave neighs/atom = 240.72400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.376021404846, Press = 4.83174097635281 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 34852.567 34852.567 34720.041 34720.041 256.38044 256.38044 48670.823 48670.823 1245.2854 1245.2854 21000 34852.401 34852.401 34722.571 34722.571 251.16441 251.16441 48767.205 48767.205 -1044.2204 -1044.2204 Loop time of 106.414 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.559 hours/ns, 9.397 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.38 | 105.38 | 105.38 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20744 | 0.20744 | 0.20744 | 0.0 | 0.19 Output | 0.00017742 | 0.00017742 | 0.00017742 | 0.0 | 0.00 Modify | 0.72661 | 0.72661 | 0.72661 | 0.0 | 0.68 Other | | 0.1024 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8287.00 ave 8287 max 8287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 966436.0 ave 966436 max 966436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966436 Ave neighs/atom = 241.60900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.322401921127, Press = 3.87273813212399 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 34852.401 34852.401 34722.571 34722.571 251.16441 251.16441 48767.205 48767.205 -1044.2204 -1044.2204 22000 34852.891 34852.891 34724.499 34724.499 248.38173 248.38173 48725.324 48725.324 233.10527 233.10527 Loop time of 106.144 on 1 procs for 1000 steps with 4000 atoms Performance: 0.814 ns/day, 29.485 hours/ns, 9.421 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.11 | 105.11 | 105.11 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2045 | 0.2045 | 0.2045 | 0.0 | 0.19 Output | 0.00026123 | 0.00026123 | 0.00026123 | 0.0 | 0.00 Modify | 0.72239 | 0.72239 | 0.72239 | 0.0 | 0.68 Other | | 0.1027 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8262.00 ave 8262 max 8262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 964178.0 ave 964178 max 964178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964178 Ave neighs/atom = 241.04450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.219803859733, Press = 4.37033283111038 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 34852.891 34852.891 34724.499 34724.499 248.38173 248.38173 48725.324 48725.324 233.10527 233.10527 23000 34855.021 34855.021 34721.949 34721.949 257.43613 257.43613 48751.378 48751.378 -528.41686 -528.41686 Loop time of 107.773 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.937 hours/ns, 9.279 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.73 | 106.73 | 106.73 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20778 | 0.20778 | 0.20778 | 0.0 | 0.19 Output | 0.00022664 | 0.00022664 | 0.00022664 | 0.0 | 0.00 Modify | 0.73394 | 0.73394 | 0.73394 | 0.0 | 0.68 Other | | 0.1035 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8278.00 ave 8278 max 8278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 964752.0 ave 964752 max 964752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964752 Ave neighs/atom = 241.18800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.180169705846, Press = 3.68654873424914 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 34855.021 34855.021 34721.949 34721.949 257.43613 257.43613 48751.378 48751.378 -528.41686 -528.41686 24000 34851.665 34851.665 34719.207 34719.207 256.24958 256.24958 48636.581 48636.581 1850.0308 1850.0308 Loop time of 105.872 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.409 hours/ns, 9.445 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.85 | 104.85 | 104.85 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20355 | 0.20355 | 0.20355 | 0.0 | 0.19 Output | 0.00017334 | 0.00017334 | 0.00017334 | 0.0 | 0.00 Modify | 0.7196 | 0.7196 | 0.7196 | 0.0 | 0.68 Other | | 0.1026 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8259.00 ave 8259 max 8259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 964396.0 ave 964396 max 964396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964396 Ave neighs/atom = 241.09900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.12399599331, Press = 3.90883001844165 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 34851.665 34851.665 34719.207 34719.207 256.24958 256.24958 48636.581 48636.581 1850.0308 1850.0308 25000 34852.484 34852.484 34722.888 34722.888 250.71156 250.71156 48811.76 48811.76 -2150.3187 -2150.3187 Loop time of 105.573 on 1 procs for 1000 steps with 4000 atoms Performance: 0.818 ns/day, 29.326 hours/ns, 9.472 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.55 | 104.55 | 104.55 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20219 | 0.20219 | 0.20219 | 0.0 | 0.19 Output | 0.0001782 | 0.0001782 | 0.0001782 | 0.0 | 0.00 Modify | 0.71494 | 0.71494 | 0.71494 | 0.0 | 0.68 Other | | 0.1022 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8260.00 ave 8260 max 8260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 967282.0 ave 967282 max 967282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967282 Ave neighs/atom = 241.82050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.173266819012, Press = 1.73451922173646 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 34852.484 34852.484 34722.888 34722.888 250.71156 250.71156 48811.76 48811.76 -2150.3187 -2150.3187 26000 34853.799 34853.799 34723.685 34723.685 251.71315 251.71315 48780.805 48780.805 -1077.8532 -1077.8532 Loop time of 106.096 on 1 procs for 1000 steps with 4000 atoms Performance: 0.814 ns/day, 29.471 hours/ns, 9.425 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.07 | 105.07 | 105.07 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20495 | 0.20495 | 0.20495 | 0.0 | 0.19 Output | 0.00017363 | 0.00017363 | 0.00017363 | 0.0 | 0.00 Modify | 0.72224 | 0.72224 | 0.72224 | 0.0 | 0.68 Other | | 0.1025 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8270.00 ave 8270 max 8270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 963302.0 ave 963302 max 963302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 963302 Ave neighs/atom = 240.82550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.19193428479, Press = 3.37873239632202 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 34853.799 34853.799 34723.685 34723.685 251.71315 251.71315 48780.805 48780.805 -1077.8532 -1077.8532 27000 34849.413 34849.413 34720.175 34720.175 250.02053 250.02053 48687.885 48687.885 659.05097 659.05097 Loop time of 106.139 on 1 procs for 1000 steps with 4000 atoms Performance: 0.814 ns/day, 29.483 hours/ns, 9.422 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.11 | 105.11 | 105.11 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20755 | 0.20755 | 0.20755 | 0.0 | 0.20 Output | 0.00018077 | 0.00018077 | 0.00018077 | 0.0 | 0.00 Modify | 0.72041 | 0.72041 | 0.72041 | 0.0 | 0.68 Other | | 0.1018 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263.00 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 963614.0 ave 963614 max 963614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 963614 Ave neighs/atom = 240.90350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.124264731151, Press = 2.36291649719314 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 34849.413 34849.413 34720.175 34720.175 250.02053 250.02053 48687.885 48687.885 659.05097 659.05097 28000 34853.718 34853.718 34721.37 34721.37 256.03596 256.03596 48722.997 48722.997 -147.38594 -147.38594 Loop time of 105.491 on 1 procs for 1000 steps with 4000 atoms Performance: 0.819 ns/day, 29.303 hours/ns, 9.479 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.48 | 104.48 | 104.48 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20366 | 0.20366 | 0.20366 | 0.0 | 0.19 Output | 0.00017815 | 0.00017815 | 0.00017815 | 0.0 | 0.00 Modify | 0.71012 | 0.71012 | 0.71012 | 0.0 | 0.67 Other | | 0.1017 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8252.00 ave 8252 max 8252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 966126.0 ave 966126 max 966126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966126 Ave neighs/atom = 241.53150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.09469611796, Press = 1.69483725326883 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 34853.718 34853.718 34721.37 34721.37 256.03596 256.03596 48722.997 48722.997 -147.38594 -147.38594 29000 34857.945 34857.945 34726.005 34726.005 255.24609 255.24609 48806.905 48806.905 -1476.8505 -1476.8505 Loop time of 106.139 on 1 procs for 1000 steps with 4000 atoms Performance: 0.814 ns/day, 29.483 hours/ns, 9.422 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.12 | 105.12 | 105.12 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20209 | 0.20209 | 0.20209 | 0.0 | 0.19 Output | 0.00024848 | 0.00024848 | 0.00024848 | 0.0 | 0.00 Modify | 0.71331 | 0.71331 | 0.71331 | 0.0 | 0.67 Other | | 0.102 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8242.00 ave 8242 max 8242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 965370.0 ave 965370 max 965370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 965370 Ave neighs/atom = 241.34250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.071915440802, Press = 2.85693144095374 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 34857.945 34857.945 34726.005 34726.005 255.24609 255.24609 48806.905 48806.905 -1476.8505 -1476.8505 30000 34851.121 34851.121 34720.151 34720.151 253.37041 253.37041 48632.889 48632.889 2078.8525 2078.8525 Loop time of 105.352 on 1 procs for 1000 steps with 4000 atoms Performance: 0.820 ns/day, 29.264 hours/ns, 9.492 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.34 | 104.34 | 104.34 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20182 | 0.20182 | 0.20182 | 0.0 | 0.19 Output | 0.0004387 | 0.0004387 | 0.0004387 | 0.0 | 0.00 Modify | 0.70889 | 0.70889 | 0.70889 | 0.0 | 0.67 Other | | 0.1015 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8243.00 ave 8243 max 8243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 963136.0 ave 963136 max 963136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 963136 Ave neighs/atom = 240.78400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.068843446464, Press = 3.40671812833542 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 34851.121 34851.121 34720.151 34720.151 253.37041 253.37041 48632.889 48632.889 2078.8525 2078.8525 31000 34854.948 34854.948 34726.118 34726.118 249.22973 249.22973 48743.625 48743.625 -25.979997 -25.979997 Loop time of 106.293 on 1 procs for 1000 steps with 4000 atoms Performance: 0.813 ns/day, 29.526 hours/ns, 9.408 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.27 | 105.27 | 105.27 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2046 | 0.2046 | 0.2046 | 0.0 | 0.19 Output | 0.00022655 | 0.00022655 | 0.00022655 | 0.0 | 0.00 Modify | 0.71811 | 0.71811 | 0.71811 | 0.0 | 0.68 Other | | 0.1028 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8248.00 ave 8248 max 8248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 967342.0 ave 967342 max 967342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967342 Ave neighs/atom = 241.83550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.017178857022, Press = 1.29919036759607 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 34854.948 34854.948 34726.118 34726.118 249.22973 249.22973 48743.625 48743.625 -25.979997 -25.979997 32000 34850.791 34850.791 34719.877 34719.877 253.2605 253.2605 48729.187 48729.187 -245.05376 -245.05376 Loop time of 105.471 on 1 procs for 1000 steps with 4000 atoms Performance: 0.819 ns/day, 29.298 hours/ns, 9.481 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.46 | 104.46 | 104.46 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20233 | 0.20233 | 0.20233 | 0.0 | 0.19 Output | 0.00017947 | 0.00017947 | 0.00017947 | 0.0 | 0.00 Modify | 0.70489 | 0.70489 | 0.70489 | 0.0 | 0.67 Other | | 0.101 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8242.00 ave 8242 max 8242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 964518.0 ave 964518 max 964518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964518 Ave neighs/atom = 241.12950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.995522831614, Press = 2.17179091164059 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 34850.791 34850.791 34719.877 34719.877 253.2605 253.2605 48729.187 48729.187 -245.05376 -245.05376 33000 34861.418 34861.418 34728.637 34728.637 256.87261 256.87261 48772.081 48772.081 -474.43798 -474.43798 Loop time of 105.915 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.421 hours/ns, 9.442 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.9 | 104.9 | 104.9 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2026 | 0.2026 | 0.2026 | 0.0 | 0.19 Output | 0.00017631 | 0.00017631 | 0.00017631 | 0.0 | 0.00 Modify | 0.7152 | 0.7152 | 0.7152 | 0.0 | 0.68 Other | | 0.1017 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8234.00 ave 8234 max 8234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 965212.0 ave 965212 max 965212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 965212 Ave neighs/atom = 241.30300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.005633661961, Press = 2.82626895632793 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 34861.418 34861.418 34728.637 34728.637 256.87261 256.87261 48772.081 48772.081 -474.43798 -474.43798 34000 34853.913 34853.913 34721.306 34721.306 256.53747 256.53747 48673.591 48673.591 1125.8571 1125.8571 Loop time of 104.999 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.166 hours/ns, 9.524 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.99 | 103.99 | 103.99 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20235 | 0.20235 | 0.20235 | 0.0 | 0.19 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.70459 | 0.70459 | 0.70459 | 0.0 | 0.67 Other | | 0.1022 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8238.00 ave 8238 max 8238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 963508.0 ave 963508 max 963508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 963508 Ave neighs/atom = 240.87700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.055768695232, Press = 2.20615813496256 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 34853.913 34853.913 34721.306 34721.306 256.53747 256.53747 48673.591 48673.591 1125.8571 1125.8571 35000 34858.054 34858.054 34725.774 34725.774 255.90612 255.90612 48754.203 48754.203 -333.00792 -333.00792 Loop time of 105.258 on 1 procs for 1000 steps with 4000 atoms Performance: 0.821 ns/day, 29.238 hours/ns, 9.501 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.25 | 104.25 | 104.25 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20148 | 0.20148 | 0.20148 | 0.0 | 0.19 Output | 0.00018177 | 0.00018177 | 0.00018177 | 0.0 | 0.00 Modify | 0.70738 | 0.70738 | 0.70738 | 0.0 | 0.67 Other | | 0.101 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8242.00 ave 8242 max 8242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 966148.0 ave 966148 max 966148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966148 Ave neighs/atom = 241.53700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.093739290803, Press = 1.32919289282439 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 34858.054 34858.054 34725.774 34725.774 255.90612 255.90612 48754.203 48754.203 -333.00792 -333.00792 36000 34851.089 34851.089 34723.66 34723.66 246.51943 246.51943 48705.965 48705.965 493.97836 493.97836 Loop time of 104.36 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.989 hours/ns, 9.582 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.36 | 103.36 | 103.36 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20118 | 0.20118 | 0.20118 | 0.0 | 0.19 Output | 0.00023006 | 0.00023006 | 0.00023006 | 0.0 | 0.00 Modify | 0.69983 | 0.69983 | 0.69983 | 0.0 | 0.67 Other | | 0.1015 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8254.00 ave 8254 max 8254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 964276.0 ave 964276 max 964276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964276 Ave neighs/atom = 241.06900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.085586545467, Press = 2.48192836482067 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 34851.089 34851.089 34723.66 34723.66 246.51943 246.51943 48705.965 48705.965 493.97836 493.97836 37000 34857.258 34857.258 34723.63 34723.63 258.51297 258.51297 48708.428 48708.428 577.87866 577.87866 Loop time of 105.552 on 1 procs for 1000 steps with 4000 atoms Performance: 0.819 ns/day, 29.320 hours/ns, 9.474 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.54 | 104.54 | 104.54 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20348 | 0.20348 | 0.20348 | 0.0 | 0.19 Output | 0.00017495 | 0.00017495 | 0.00017495 | 0.0 | 0.00 Modify | 0.71055 | 0.71055 | 0.71055 | 0.0 | 0.67 Other | | 0.1015 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8260.00 ave 8260 max 8260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 965744.0 ave 965744 max 965744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 965744 Ave neighs/atom = 241.43600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.085303928485, Press = 1.87092280288508 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 34857.258 34857.258 34723.63 34723.63 258.51297 258.51297 48708.428 48708.428 577.87866 577.87866 38000 34849.057 34849.057 34721.646 34721.646 246.48572 246.48572 48769.603 48769.603 -1229.8559 -1229.8559 Loop time of 105.335 on 1 procs for 1000 steps with 4000 atoms Performance: 0.820 ns/day, 29.260 hours/ns, 9.494 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.32 | 104.32 | 104.32 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20398 | 0.20398 | 0.20398 | 0.0 | 0.19 Output | 0.00017648 | 0.00017648 | 0.00017648 | 0.0 | 0.00 Modify | 0.70974 | 0.70974 | 0.70974 | 0.0 | 0.67 Other | | 0.1026 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8254.00 ave 8254 max 8254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 965484.0 ave 965484 max 965484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 965484 Ave neighs/atom = 241.37100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.056504202288, Press = 2.98780303832992 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 34849.057 34849.057 34721.646 34721.646 246.48572 246.48572 48769.603 48769.603 -1229.8559 -1229.8559 39000 34854.391 34854.391 34722.367 34722.367 255.40888 255.40888 48667.081 48667.081 1515.8683 1515.8683 Loop time of 106.649 on 1 procs for 1000 steps with 4000 atoms Performance: 0.810 ns/day, 29.625 hours/ns, 9.377 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.61 | 105.61 | 105.61 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2054 | 0.2054 | 0.2054 | 0.0 | 0.19 Output | 0.00017519 | 0.00017519 | 0.00017519 | 0.0 | 0.00 Modify | 0.72653 | 0.72653 | 0.72653 | 0.0 | 0.68 Other | | 0.1035 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8248.00 ave 8248 max 8248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 964122.0 ave 964122 max 964122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964122 Ave neighs/atom = 241.03050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.037943475061, Press = 1.14615772032414 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 34854.391 34854.391 34722.367 34722.367 255.40888 255.40888 48667.081 48667.081 1515.8683 1515.8683 40000 34852.556 34852.556 34719.804 34719.804 256.81648 256.81648 48783.076 48783.076 -1657.9755 -1657.9755 Loop time of 104.697 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.082 hours/ns, 9.551 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.69 | 103.69 | 103.69 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20136 | 0.20136 | 0.20136 | 0.0 | 0.19 Output | 0.00018207 | 0.00018207 | 0.00018207 | 0.0 | 0.00 Modify | 0.70384 | 0.70384 | 0.70384 | 0.0 | 0.67 Other | | 0.1015 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8250.00 ave 8250 max 8250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 966364.0 ave 966364 max 966364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966364 Ave neighs/atom = 241.59100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.03474890262, Press = 0.675595602262665 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 34852.556 34852.556 34719.804 34719.804 256.81648 256.81648 48783.076 48783.076 -1657.9755 -1657.9755 41000 34855.139 34855.139 34725.156 34725.156 251.46164 251.46164 48711.512 48711.512 663.50311 663.50311 Loop time of 106.475 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.576 hours/ns, 9.392 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.44 | 105.44 | 105.44 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20444 | 0.20444 | 0.20444 | 0.0 | 0.19 Output | 0.00017936 | 0.00017936 | 0.00017936 | 0.0 | 0.00 Modify | 0.72644 | 0.72644 | 0.72644 | 0.0 | 0.68 Other | | 0.1019 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8231.00 ave 8231 max 8231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 964010.0 ave 964010 max 964010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964010 Ave neighs/atom = 241.00250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.044423500995, Press = 2.79156004216316 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 34855.139 34855.139 34725.156 34725.156 251.46164 251.46164 48711.512 48711.512 663.50311 663.50311 42000 34849.437 34849.437 34719.167 34719.167 252.01664 252.01664 48671.716 48671.716 982.34953 982.34953 Loop time of 104.51 on 1 procs for 1000 steps with 4000 atoms Performance: 0.827 ns/day, 29.031 hours/ns, 9.568 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.51 | 103.51 | 103.51 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20037 | 0.20037 | 0.20037 | 0.0 | 0.19 Output | 0.00017717 | 0.00017717 | 0.00017717 | 0.0 | 0.00 Modify | 0.70015 | 0.70015 | 0.70015 | 0.0 | 0.67 Other | | 0.1017 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8273.00 ave 8273 max 8273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 965078.0 ave 965078 max 965078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 965078 Ave neighs/atom = 241.26950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.023458361704, Press = 0.905757252544432 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 34849.437 34849.437 34719.167 34719.167 252.01664 252.01664 48671.716 48671.716 982.34953 982.34953 43000 34857.128 34857.128 34726.739 34726.739 252.24729 252.24729 48803.374 48803.374 -1387.492 -1387.492 Loop time of 107.715 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.921 hours/ns, 9.284 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.67 | 106.67 | 106.67 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20801 | 0.20801 | 0.20801 | 0.0 | 0.19 Output | 0.00017648 | 0.00017648 | 0.00017648 | 0.0 | 0.00 Modify | 0.73483 | 0.73483 | 0.73483 | 0.0 | 0.68 Other | | 0.1038 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8243.00 ave 8243 max 8243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 966526.0 ave 966526 max 966526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966526 Ave neighs/atom = 241.63150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.003997120569, Press = 0.641009493911171 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 34857.128 34857.128 34726.739 34726.739 252.24729 252.24729 48803.374 48803.374 -1387.492 -1387.492 44000 34852.907 34852.907 34722.539 34722.539 252.20583 252.20583 48678.025 48678.025 1131.2073 1131.2073 Loop time of 105.085 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.190 hours/ns, 9.516 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.07 | 104.07 | 104.07 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20234 | 0.20234 | 0.20234 | 0.0 | 0.19 Output | 0.00017574 | 0.00017574 | 0.00017574 | 0.0 | 0.00 Modify | 0.7098 | 0.7098 | 0.7098 | 0.0 | 0.68 Other | | 0.1031 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253.00 ave 8253 max 8253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 962854.0 ave 962854 max 962854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 962854 Ave neighs/atom = 240.71350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.013106443814, Press = 1.29052873946432 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 34852.907 34852.907 34722.539 34722.539 252.20583 252.20583 48678.025 48678.025 1131.2073 1131.2073 45000 34853.233 34853.233 34725.209 34725.209 247.67135 247.67135 48754.854 48754.854 -548.74349 -548.74349 Loop time of 104.736 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.093 hours/ns, 9.548 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.73 | 103.73 | 103.73 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20191 | 0.20191 | 0.20191 | 0.0 | 0.19 Output | 0.00017735 | 0.00017735 | 0.00017735 | 0.0 | 0.00 Modify | 0.70381 | 0.70381 | 0.70381 | 0.0 | 0.67 Other | | 0.1026 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8279.00 ave 8279 max 8279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 966060.0 ave 966060 max 966060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966060 Ave neighs/atom = 241.51500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.011974571406, Press = 1.28230923669242 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 34853.233 34853.233 34725.209 34725.209 247.67135 247.67135 48754.854 48754.854 -548.74349 -548.74349 46000 34852.085 34852.085 34723.226 34723.226 249.28768 249.28768 48701.19 48701.19 523.71032 523.71032 Loop time of 105.517 on 1 procs for 1000 steps with 4000 atoms Performance: 0.819 ns/day, 29.310 hours/ns, 9.477 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.49 | 104.49 | 104.49 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20418 | 0.20418 | 0.20418 | 0.0 | 0.19 Output | 0.00022165 | 0.00022165 | 0.00022165 | 0.0 | 0.00 Modify | 0.71776 | 0.71776 | 0.71776 | 0.0 | 0.68 Other | | 0.1029 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8235.00 ave 8235 max 8235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 964514.0 ave 964514 max 964514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964514 Ave neighs/atom = 241.12850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.972499580444, Press = 1.86218520844078 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 34852.085 34852.085 34723.226 34723.226 249.28768 249.28768 48701.19 48701.19 523.71032 523.71032 47000 34855.443 34855.443 34723.257 34723.257 255.72348 255.72348 48744.831 48744.831 -300.69127 -300.69127 Loop time of 104.864 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.129 hours/ns, 9.536 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.85 | 103.85 | 103.85 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20307 | 0.20307 | 0.20307 | 0.0 | 0.19 Output | 0.00017947 | 0.00017947 | 0.00017947 | 0.0 | 0.00 Modify | 0.70476 | 0.70476 | 0.70476 | 0.0 | 0.67 Other | | 0.1015 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8275.00 ave 8275 max 8275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 965660.0 ave 965660 max 965660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 965660 Ave neighs/atom = 241.41500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.009887604999, Press = 0.69363311961893 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 34855.443 34855.443 34723.257 34723.257 255.72348 255.72348 48744.831 48744.831 -300.69127 -300.69127 48000 34853.842 34853.842 34722.151 34722.151 254.76559 254.76559 48735.999 48735.999 -182.43873 -182.43873 Loop time of 106.054 on 1 procs for 1000 steps with 4000 atoms Performance: 0.815 ns/day, 29.459 hours/ns, 9.429 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.02 | 105.02 | 105.02 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20442 | 0.20442 | 0.20442 | 0.0 | 0.19 Output | 0.00021853 | 0.00021853 | 0.00021853 | 0.0 | 0.00 Modify | 0.72345 | 0.72345 | 0.72345 | 0.0 | 0.68 Other | | 0.1024 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8236.00 ave 8236 max 8236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 964602.0 ave 964602 max 964602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964602 Ave neighs/atom = 241.15050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.021569326533, Press = 2.65285416643116 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 34853.842 34853.842 34722.151 34722.151 254.76559 254.76559 48735.999 48735.999 -182.43873 -182.43873 49000 34858.863 34858.863 34725.033 34725.033 258.90458 258.90458 48695.679 48695.679 1161.0479 1161.0479 Loop time of 104.61 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.058 hours/ns, 9.559 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.61 | 103.61 | 103.61 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20054 | 0.20054 | 0.20054 | 0.0 | 0.19 Output | 0.0001784 | 0.0001784 | 0.0001784 | 0.0 | 0.00 Modify | 0.70253 | 0.70253 | 0.70253 | 0.0 | 0.67 Other | | 0.1019 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8242.00 ave 8242 max 8242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 964866.0 ave 964866 max 964866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964866 Ave neighs/atom = 241.21650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.063152414199, Press = 0.585207123456776 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 34858.863 34858.863 34725.033 34725.033 258.90458 258.90458 48695.679 48695.679 1161.0479 1161.0479 50000 34856.834 34856.834 34723.686 34723.686 257.5842 257.5842 48789.887 48789.887 -1343.1582 -1343.1582 Loop time of 104.71 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.086 hours/ns, 9.550 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.7 | 103.7 | 103.7 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20278 | 0.20278 | 0.20278 | 0.0 | 0.19 Output | 0.00017729 | 0.00017729 | 0.00017729 | 0.0 | 0.00 Modify | 0.70733 | 0.70733 | 0.70733 | 0.0 | 0.68 Other | | 0.1009 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8269.00 ave 8269 max 8269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 965528.0 ave 965528 max 965528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 965528 Ave neighs/atom = 241.38200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.061111290935, Press = 1.73740016185414 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 34856.834 34856.834 34723.686 34723.686 257.5842 257.5842 48789.887 48789.887 -1343.1582 -1343.1582 51000 34852.88 34852.88 34720.971 34720.971 255.187 255.187 48728.866 48728.866 -165.34219 -165.34219 Loop time of 104.549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.041 hours/ns, 9.565 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.54 | 103.54 | 103.54 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20073 | 0.20073 | 0.20073 | 0.0 | 0.19 Output | 0.0001755 | 0.0001755 | 0.0001755 | 0.0 | 0.00 Modify | 0.70414 | 0.70414 | 0.70414 | 0.0 | 0.67 Other | | 0.1021 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8229.00 ave 8229 max 8229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 963890.0 ave 963890 max 963890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 963890 Ave neighs/atom = 240.97250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.0448267542, Press = 1.5187003248686 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 34852.88 34852.88 34720.971 34720.971 255.187 255.187 48728.866 48728.866 -165.34219 -165.34219 52000 34855.783 34855.783 34726.829 34726.829 249.47158 249.47158 48781.513 48781.513 -832.3434 -832.3434 Loop time of 104.543 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.040 hours/ns, 9.565 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.54 | 103.54 | 103.54 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20342 | 0.20342 | 0.20342 | 0.0 | 0.19 Output | 0.00022368 | 0.00022368 | 0.00022368 | 0.0 | 0.00 Modify | 0.70084 | 0.70084 | 0.70084 | 0.0 | 0.67 Other | | 0.1018 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8250.00 ave 8250 max 8250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 965100.0 ave 965100 max 965100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 965100 Ave neighs/atom = 241.27500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.028748575284, Press = 1.09269898752864 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 34855.783 34855.783 34726.829 34726.829 249.47158 249.47158 48781.513 48781.513 -832.3434 -832.3434 53000 34851.001 34851.001 34719.753 34719.753 253.90776 253.90776 48721.187 48721.187 -97.240912 -97.240912 Loop time of 103.885 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.857 hours/ns, 9.626 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.89 | 102.89 | 102.89 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20077 | 0.20077 | 0.20077 | 0.0 | 0.19 Output | 0.0001759 | 0.0001759 | 0.0001759 | 0.0 | 0.00 Modify | 0.69554 | 0.69554 | 0.69554 | 0.0 | 0.67 Other | | 0.1016 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8246.00 ave 8246 max 8246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 963742.0 ave 963742 max 963742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 963742 Ave neighs/atom = 240.93550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.99191440898, Press = 1.14724014979436 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 34851.001 34851.001 34719.753 34719.753 253.90776 253.90776 48721.187 48721.187 -97.240912 -97.240912 54000 34854.813 34854.813 34723.215 34723.215 254.58561 254.58561 48784.297 48784.297 -1318.8448 -1318.8448 Loop time of 105.645 on 1 procs for 1000 steps with 4000 atoms Performance: 0.818 ns/day, 29.346 hours/ns, 9.466 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.62 | 104.62 | 104.62 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20333 | 0.20333 | 0.20333 | 0.0 | 0.19 Output | 0.00017706 | 0.00017706 | 0.00017706 | 0.0 | 0.00 Modify | 0.71503 | 0.71503 | 0.71503 | 0.0 | 0.68 Other | | 0.103 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8271.00 ave 8271 max 8271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 965180.0 ave 965180 max 965180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 965180 Ave neighs/atom = 241.29500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.991027483095, Press = 1.74509146820129 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 34854.813 34854.813 34723.215 34723.215 254.58561 254.58561 48784.297 48784.297 -1318.8448 -1318.8448 55000 34851.585 34851.585 34721.467 34721.467 251.72215 251.72215 48693.704 48693.704 771.47779 771.47779 Loop time of 103.568 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.769 hours/ns, 9.655 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.57 | 102.57 | 102.57 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20048 | 0.20048 | 0.20048 | 0.0 | 0.19 Output | 0.00017931 | 0.00017931 | 0.00017931 | 0.0 | 0.00 Modify | 0.69224 | 0.69224 | 0.69224 | 0.0 | 0.67 Other | | 0.1016 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8229.00 ave 8229 max 8229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 963324.0 ave 963324 max 963324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 963324 Ave neighs/atom = 240.83100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.970198690958, Press = 0.746536748458919 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 34851.585 34851.585 34721.467 34721.467 251.72215 251.72215 48693.704 48693.704 771.47779 771.47779 56000 34853.821 34853.821 34724.049 34724.049 251.0533 251.0533 48854.792 48854.792 -2978.5203 -2978.5203 Loop time of 106.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.814 ns/day, 29.498 hours/ns, 9.417 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.16 | 105.16 | 105.16 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20747 | 0.20747 | 0.20747 | 0.0 | 0.20 Output | 0.00017813 | 0.00017813 | 0.00017813 | 0.0 | 0.00 Modify | 0.7216 | 0.7216 | 0.7216 | 0.0 | 0.68 Other | | 0.103 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8260.00 ave 8260 max 8260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 965998.0 ave 965998 max 965998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 965998 Ave neighs/atom = 241.49950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.971724534684, Press = 1.05528697344747 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 34853.821 34853.821 34724.049 34724.049 251.0533 251.0533 48854.792 48854.792 -2978.5203 -2978.5203 57000 34850.79 34850.79 34719.814 34719.814 253.38307 253.38307 48646.444 48646.444 1730.2305 1730.2305 Loop time of 105.253 on 1 procs for 1000 steps with 4000 atoms Performance: 0.821 ns/day, 29.237 hours/ns, 9.501 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.23 | 104.23 | 104.23 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20481 | 0.20481 | 0.20481 | 0.0 | 0.19 Output | 0.00017582 | 0.00017582 | 0.00017582 | 0.0 | 0.00 Modify | 0.71668 | 0.71668 | 0.71668 | 0.0 | 0.68 Other | | 0.1035 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8247.00 ave 8247 max 8247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 962226.0 ave 962226 max 962226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 962226 Ave neighs/atom = 240.55650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.948217424109, Press = 1.26210330667831 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 34850.79 34850.79 34719.814 34719.814 253.38307 253.38307 48646.444 48646.444 1730.2305 1730.2305 58000 34855.369 34855.369 34725.327 34725.327 251.57502 251.57502 48769.321 48769.321 -929.54229 -929.54229 Loop time of 103.452 on 1 procs for 1000 steps with 4000 atoms Performance: 0.835 ns/day, 28.737 hours/ns, 9.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.46 | 102.46 | 102.46 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20023 | 0.20023 | 0.20023 | 0.0 | 0.19 Output | 0.0001732 | 0.0001732 | 0.0001732 | 0.0 | 0.00 Modify | 0.69289 | 0.69289 | 0.69289 | 0.0 | 0.67 Other | | 0.1017 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8259.00 ave 8259 max 8259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 967058.0 ave 967058 max 967058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967058 Ave neighs/atom = 241.76450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.950799922968, Press = 0.932429194518341 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 34855.369 34855.369 34725.327 34725.327 251.57502 251.57502 48769.321 48769.321 -929.54229 -929.54229 59000 34857.186 34857.186 34722.163 34722.163 261.21076 261.21076 48750.215 48750.215 -514.82503 -514.82503 Loop time of 104.199 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.944 hours/ns, 9.597 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.2 | 103.2 | 103.2 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20001 | 0.20001 | 0.20001 | 0.0 | 0.19 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.70075 | 0.70075 | 0.70075 | 0.0 | 0.67 Other | | 0.1022 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8240.00 ave 8240 max 8240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 963898.0 ave 963898 max 963898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 963898 Ave neighs/atom = 240.97450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.94531339312, Press = 0.827758386882801 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 34857.186 34857.186 34722.163 34722.163 261.21076 261.21076 48750.215 48750.215 -514.82503 -514.82503 60000 34851.852 34851.852 34723.02 34723.02 249.23462 249.23462 48772.99 48772.99 -1066.5186 -1066.5186 Loop time of 103.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.797 hours/ns, 9.646 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.67 | 102.67 | 102.67 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20022 | 0.20022 | 0.20022 | 0.0 | 0.19 Output | 0.00017796 | 0.00017796 | 0.00017796 | 0.0 | 0.00 Modify | 0.69513 | 0.69513 | 0.69513 | 0.0 | 0.67 Other | | 0.1013 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8223.00 ave 8223 max 8223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 964242.0 ave 964242 max 964242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964242 Ave neighs/atom = 241.06050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.940408818483, Press = 1.52188715855024 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 34851.852 34851.852 34723.02 34723.02 249.23462 249.23462 48772.99 48772.99 -1066.5186 -1066.5186 61000 34854.283 34854.283 34724.279 34724.279 251.50192 251.50192 48660.186 48660.186 1998.5406 1998.5406 Loop time of 104.446 on 1 procs for 1000 steps with 4000 atoms Performance: 0.827 ns/day, 29.013 hours/ns, 9.574 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.44 | 103.44 | 103.44 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20115 | 0.20115 | 0.20115 | 0.0 | 0.19 Output | 0.00017547 | 0.00017547 | 0.00017547 | 0.0 | 0.00 Modify | 0.70255 | 0.70255 | 0.70255 | 0.0 | 0.67 Other | | 0.1017 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8234.00 ave 8234 max 8234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 964152.0 ave 964152 max 964152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964152 Ave neighs/atom = 241.03800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.938079910817, Press = 1.29144442188382 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 34854.283 34854.283 34724.279 34724.279 251.50192 251.50192 48660.186 48660.186 1998.5406 1998.5406 62000 34853.95 34853.95 34724.92 34724.92 249.6176 249.6176 48730.262 48730.262 194.56697 194.56697 Loop time of 106.04 on 1 procs for 1000 steps with 4000 atoms Performance: 0.815 ns/day, 29.456 hours/ns, 9.430 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.02 | 105.02 | 105.02 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19815 | 0.19815 | 0.19815 | 0.0 | 0.19 Output | 0.00017755 | 0.00017755 | 0.00017755 | 0.0 | 0.00 Modify | 0.71413 | 0.71413 | 0.71413 | 0.0 | 0.67 Other | | 0.1024 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8259.00 ave 8259 max 8259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 966330.0 ave 966330 max 966330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966330 Ave neighs/atom = 241.58250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.938626877443, Press = 0.959301360287528 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 34853.95 34853.95 34724.92 34724.92 249.6176 249.6176 48730.262 48730.262 194.56697 194.56697 63000 34851.211 34851.211 34721.149 34721.149 251.61262 251.61262 48681.104 48681.104 879.2245 879.2245 Loop time of 102.793 on 1 procs for 1000 steps with 4000 atoms Performance: 0.841 ns/day, 28.554 hours/ns, 9.728 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.82 | 101.82 | 101.82 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19079 | 0.19079 | 0.19079 | 0.0 | 0.19 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.68061 | 0.68061 | 0.68061 | 0.0 | 0.66 Other | | 0.101 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8248.00 ave 8248 max 8248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 965018.0 ave 965018 max 965018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 965018 Ave neighs/atom = 241.25450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.948921328815, Press = 0.951788941128752 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 34851.211 34851.211 34721.149 34721.149 251.61262 251.61262 48681.104 48681.104 879.2245 879.2245 64000 34857.539 34857.539 34726.394 34726.394 253.70763 253.70763 48741.908 48741.908 -21.409817 -21.409817 Loop time of 103.634 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.787 hours/ns, 9.649 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.65 | 102.65 | 102.65 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19319 | 0.19319 | 0.19319 | 0.0 | 0.19 Output | 0.00017617 | 0.00017617 | 0.00017617 | 0.0 | 0.00 Modify | 0.68936 | 0.68936 | 0.68936 | 0.0 | 0.67 Other | | 0.1023 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8254.00 ave 8254 max 8254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 966278.0 ave 966278 max 966278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966278 Ave neighs/atom = 241.56950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.950876001433, Press = 1.21363322026147 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 34857.539 34857.539 34726.394 34726.394 253.70763 253.70763 48741.908 48741.908 -21.409817 -21.409817 65000 34852.332 34852.332 34719.446 34719.446 257.07619 257.07619 48705.184 48705.184 245.66928 245.66928 Loop time of 103.296 on 1 procs for 1000 steps with 4000 atoms Performance: 0.836 ns/day, 28.693 hours/ns, 9.681 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.31 | 102.31 | 102.31 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19216 | 0.19216 | 0.19216 | 0.0 | 0.19 Output | 0.00017594 | 0.00017594 | 0.00017594 | 0.0 | 0.00 Modify | 0.69312 | 0.69312 | 0.69312 | 0.0 | 0.67 Other | | 0.1017 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8243.00 ave 8243 max 8243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 964794.0 ave 964794 max 964794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964794 Ave neighs/atom = 241.19850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.973239841266, Press = 0.66178289590358 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 34852.332 34852.332 34719.446 34719.446 257.07619 257.07619 48705.184 48705.184 245.66928 245.66928 66000 34856.827 34856.827 34726.733 34726.733 251.67509 251.67509 48794.458 48794.458 -1225.6202 -1225.6202 Loop time of 102.391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.844 ns/day, 28.442 hours/ns, 9.766 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.42 | 101.42 | 101.42 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19126 | 0.19126 | 0.19126 | 0.0 | 0.19 Output | 0.00017688 | 0.00017688 | 0.00017688 | 0.0 | 0.00 Modify | 0.67566 | 0.67566 | 0.67566 | 0.0 | 0.66 Other | | 0.1018 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8249.00 ave 8249 max 8249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 965862.0 ave 965862 max 965862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 965862 Ave neighs/atom = 241.46550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.997864271055, Press = 0.292737707119235 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 34856.827 34856.827 34726.733 34726.733 251.67509 251.67509 48794.458 48794.458 -1225.6202 -1225.6202 67000 34853.289 34853.289 34723.185 34723.185 251.69432 251.69432 48681.898 48681.898 1039.1223 1039.1223 Loop time of 104.025 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.896 hours/ns, 9.613 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.03 | 103.03 | 103.03 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1949 | 0.1949 | 0.1949 | 0.0 | 0.19 Output | 0.00022633 | 0.00022633 | 0.00022633 | 0.0 | 0.00 Modify | 0.69724 | 0.69724 | 0.69724 | 0.0 | 0.67 Other | | 0.1023 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8243.00 ave 8243 max 8243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 963272.0 ave 963272 max 963272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 963272 Ave neighs/atom = 240.81800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.012634855749, Press = 1.29322253015305 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 34853.289 34853.289 34723.185 34723.185 251.69432 251.69432 48681.898 48681.898 1039.1223 1039.1223 68000 34852.68 34852.68 34722.197 34722.197 252.42802 252.42802 48702.805 48702.805 580.39166 580.39166 Loop time of 105.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.214 hours/ns, 9.508 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.16 | 104.16 | 104.16 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19779 | 0.19779 | 0.19779 | 0.0 | 0.19 Output | 0.00017734 | 0.00017734 | 0.00017734 | 0.0 | 0.00 Modify | 0.70698 | 0.70698 | 0.70698 | 0.0 | 0.67 Other | | 0.1031 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8237.00 ave 8237 max 8237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 966208.0 ave 966208 max 966208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966208 Ave neighs/atom = 241.55200 Neighbor list builds = 0 Dangerous builds = 0 48729.8093946638 LAMMPS calculation completed