LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.8846027 2.8846027 2.8846027 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.846027 28.846027 28.846027) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.846027 28.846027 28.846027) create_atoms CPU = 0.004 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 24002.5849319757 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_036303866285_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8101.3911 -8101.3911 -8187.4741 -8187.4741 333.15 333.15 24002.585 24002.585 3830.6693 3830.6693 1000 -8006.9846 -8006.9846 -8096.2101 -8096.2101 345.31189 345.31189 23938.718 23938.718 -1137.9973 -1137.9973 Loop time of 29.8416 on 1 procs for 1000 steps with 2000 atoms Performance: 2.895 ns/day, 8.289 hours/ns, 33.510 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 | 29.263 | 29.263 | 29.263 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13235 | 0.13235 | 0.13235 | 0.0 | 0.44 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.38015 | 0.38015 | 0.38015 | 0.0 | 1.27 Other | | 0.06614 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000.0 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8006.9846 -8006.9846 -8096.2101 -8096.2101 345.31189 345.31189 23938.718 23938.718 -1137.9973 -1137.9973 2000 -8009.7081 -8009.7081 -8097.6621 -8097.6621 340.39083 340.39083 23902.75 23902.75 1545.4514 1545.4514 Loop time of 29.4168 on 1 procs for 1000 steps with 2000 atoms Performance: 2.937 ns/day, 8.171 hours/ns, 33.994 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 | 28.864 | 28.864 | 28.864 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1284 | 0.1284 | 0.1284 | 0.0 | 0.44 Output | 0.00018585 | 0.00018585 | 0.00018585 | 0.0 | 0.00 Modify | 0.36059 | 0.36059 | 0.36059 | 0.0 | 1.23 Other | | 0.06409 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335716.0 ave 335716 max 335716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335716 Ave neighs/atom = 167.85800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8009.7081 -8009.7081 -8097.6621 -8097.6621 340.39083 340.39083 23902.75 23902.75 1545.4514 1545.4514 3000 -8009.1109 -8009.1109 -8096.9439 -8096.9439 339.92274 339.92274 23918.364 23918.364 -145.27196 -145.27196 Loop time of 29.2224 on 1 procs for 1000 steps with 2000 atoms Performance: 2.957 ns/day, 8.117 hours/ns, 34.220 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 | 28.676 | 28.676 | 28.676 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12674 | 0.12674 | 0.12674 | 0.0 | 0.43 Output | 0.00022668 | 0.00022668 | 0.00022668 | 0.0 | 0.00 Modify | 0.35528 | 0.35528 | 0.35528 | 0.0 | 1.22 Other | | 0.06447 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335768.0 ave 335768 max 335768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335768 Ave neighs/atom = 167.88400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8020.883 -8020.883 -8106.7713 -8106.7713 332.39658 332.39658 23910.989 23910.989 926.90907 926.90907 4000 -8019.5306 -8019.5306 -8103.1235 -8103.1235 323.51306 323.51306 23933.645 23933.645 -1762.8605 -1762.8605 Loop time of 29.4052 on 1 procs for 1000 steps with 2000 atoms Performance: 2.938 ns/day, 8.168 hours/ns, 34.008 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.853 | 28.853 | 28.853 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12757 | 0.12757 | 0.12757 | 0.0 | 0.43 Output | 0.00018727 | 0.00018727 | 0.00018727 | 0.0 | 0.00 Modify | 0.35895 | 0.35895 | 0.35895 | 0.0 | 1.22 Other | | 0.06585 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335878.0 ave 335878 max 335878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335878 Ave neighs/atom = 167.93900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8019.5306 -8019.5306 -8103.1235 -8103.1235 323.51306 323.51306 23933.645 23933.645 -1762.8605 -1762.8605 5000 -8021.8443 -8021.8443 -8101.7251 -8101.7251 309.14712 309.14712 23927.918 23927.918 -1137.3176 -1137.3176 Loop time of 29.106 on 1 procs for 1000 steps with 2000 atoms Performance: 2.968 ns/day, 8.085 hours/ns, 34.357 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.559 | 28.559 | 28.559 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12595 | 0.12595 | 0.12595 | 0.0 | 0.43 Output | 0.00022725 | 0.00022725 | 0.00022725 | 0.0 | 0.00 Modify | 0.35395 | 0.35395 | 0.35395 | 0.0 | 1.22 Other | | 0.06642 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335812.0 ave 335812 max 335812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335812 Ave neighs/atom = 167.90600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88932794446, Press = 376.114147836195 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8021.8443 -8021.8443 -8101.7251 -8101.7251 309.14712 309.14712 23927.918 23927.918 -1137.3176 -1137.3176 6000 -8019.6097 -8019.6097 -8100.4651 -8100.4651 312.91889 312.91889 23946.458 23946.458 -2692.3319 -2692.3319 Loop time of 29.5376 on 1 procs for 1000 steps with 2000 atoms Performance: 2.925 ns/day, 8.205 hours/ns, 33.855 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 | 28.963 | 28.963 | 28.963 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12881 | 0.12881 | 0.12881 | 0.0 | 0.44 Output | 0.00015273 | 0.00015273 | 0.00015273 | 0.0 | 0.00 Modify | 0.38012 | 0.38012 | 0.38012 | 0.0 | 1.29 Other | | 0.06507 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335806.0 ave 335806 max 335806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335806 Ave neighs/atom = 167.90300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.614978318397, Press = -5.82207982623818 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8019.6097 -8019.6097 -8100.4651 -8100.4651 312.91889 312.91889 23946.458 23946.458 -2692.3319 -2692.3319 7000 -8025.2875 -8025.2875 -8105.2968 -8105.2968 309.64421 309.64421 23956.533 23956.533 -4447.9029 -4447.9029 Loop time of 29.4453 on 1 procs for 1000 steps with 2000 atoms Performance: 2.934 ns/day, 8.179 hours/ns, 33.961 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 | 28.874 | 28.874 | 28.874 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12703 | 0.12703 | 0.12703 | 0.0 | 0.43 Output | 0.00015386 | 0.00015386 | 0.00015386 | 0.0 | 0.00 Modify | 0.37825 | 0.37825 | 0.37825 | 0.0 | 1.28 Other | | 0.06554 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335772.0 ave 335772 max 335772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33335710 Ave neighs/atom = 167.85500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.417641227526, Press = -16.3412320712203 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8013.3847 -8013.3847 -8097.1008 -8097.1008 323.99031 323.99031 23862.763 23862.763 5483.1691 5483.1691 8000 -8007.0306 -8007.0306 -8095.4052 -8095.4052 342.01878 342.01878 23921.793 23921.793 -841.09829 -841.09829 Loop time of 29.2412 on 1 procs for 1000 steps with 2000 atoms Performance: 2.955 ns/day, 8.123 hours/ns, 34.198 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 | 28.682 | 28.682 | 28.682 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12481 | 0.12481 | 0.12481 | 0.0 | 0.43 Output | 0.00015287 | 0.00015287 | 0.00015287 | 0.0 | 0.00 Modify | 0.36976 | 0.36976 | 0.36976 | 0.0 | 1.26 Other | | 0.06428 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335852.0 ave 335852 max 335852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335852 Ave neighs/atom = 167.92600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.200397490017, Press = -23.5659272050927 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8007.0306 -8007.0306 -8095.4052 -8095.4052 342.01878 342.01878 23921.793 23921.793 -841.09829 -841.09829 9000 -8008.8261 -8008.8261 -8094.8244 -8094.8244 332.82242 332.82242 23951.469 23951.469 -2955.2163 -2955.2163 Loop time of 29.1345 on 1 procs for 1000 steps with 2000 atoms Performance: 2.966 ns/day, 8.093 hours/ns, 34.324 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 | 28.574 | 28.574 | 28.574 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12528 | 0.12528 | 0.12528 | 0.0 | 0.43 Output | 0.00015218 | 0.00015218 | 0.00015218 | 0.0 | 0.00 Modify | 0.37118 | 0.37118 | 0.37118 | 0.0 | 1.27 Other | | 0.06388 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335706.0 ave 335706 max 335706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335706 Ave neighs/atom = 167.85300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.930950978339, Press = 2.95935991994477 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8008.8261 -8008.8261 -8094.8244 -8094.8244 332.82242 332.82242 23951.469 23951.469 -2955.2163 -2955.2163 10000 -8010.6682 -8010.6682 -8094.2132 -8094.2132 323.32791 323.32791 23931.504 23931.504 -1395.2137 -1395.2137 Loop time of 29.6129 on 1 procs for 1000 steps with 2000 atoms Performance: 2.918 ns/day, 8.226 hours/ns, 33.769 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 | 29.038 | 29.038 | 29.038 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12856 | 0.12856 | 0.12856 | 0.0 | 0.43 Output | 0.00015057 | 0.00015057 | 0.00015057 | 0.0 | 0.00 Modify | 0.38128 | 0.38128 | 0.38128 | 0.0 | 1.29 Other | | 0.06484 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335714.0 ave 335714 max 335714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335714 Ave neighs/atom = 167.85700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.84105143471, Press = 20.5797905450193 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8010.6682 -8010.6682 -8094.2132 -8094.2132 323.32791 323.32791 23931.504 23931.504 -1395.2137 -1395.2137 11000 -8006.4125 -8006.4125 -8094.107 -8094.107 339.38655 339.38655 23903.315 23903.315 1518.7388 1518.7388 Loop time of 30.2584 on 1 procs for 1000 steps with 2000 atoms Performance: 2.855 ns/day, 8.405 hours/ns, 33.049 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 | 29.67 | 29.67 | 29.67 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12978 | 0.12978 | 0.12978 | 0.0 | 0.43 Output | 0.00015355 | 0.00015355 | 0.00015355 | 0.0 | 0.00 Modify | 0.3931 | 0.3931 | 0.3931 | 0.0 | 1.30 Other | | 0.0651 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335726.0 ave 335726 max 335726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335726 Ave neighs/atom = 167.86300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.249034791197, Press = -2.77226981590508 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8006.4125 -8006.4125 -8094.107 -8094.107 339.38655 339.38655 23903.315 23903.315 1518.7388 1518.7388 12000 -8011.3791 -8011.3791 -8095.5186 -8095.5186 325.62859 325.62859 23908.346 23908.346 933.41282 933.41282 Loop time of 30.0148 on 1 procs for 1000 steps with 2000 atoms Performance: 2.879 ns/day, 8.337 hours/ns, 33.317 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 | 29.429 | 29.429 | 29.429 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13021 | 0.13021 | 0.13021 | 0.0 | 0.43 Output | 0.00019182 | 0.00019182 | 0.00019182 | 0.0 | 0.00 Modify | 0.39001 | 0.39001 | 0.39001 | 0.0 | 1.30 Other | | 0.06497 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335758.0 ave 335758 max 335758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335758 Ave neighs/atom = 167.87900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.509967953986, Press = -5.49807277405942 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8011.3791 -8011.3791 -8095.5186 -8095.5186 325.62859 325.62859 23908.346 23908.346 933.41282 933.41282 13000 -8007.265 -8007.265 -8095.3131 -8095.3131 340.75525 340.75525 23938.742 23938.742 -1890.3701 -1890.3701 Loop time of 29.789 on 1 procs for 1000 steps with 2000 atoms Performance: 2.900 ns/day, 8.275 hours/ns, 33.569 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 | 29.212 | 29.212 | 29.212 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12892 | 0.12892 | 0.12892 | 0.0 | 0.43 Output | 0.00015161 | 0.00015161 | 0.00015161 | 0.0 | 0.00 Modify | 0.38329 | 0.38329 | 0.38329 | 0.0 | 1.29 Other | | 0.06458 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335704.0 ave 335704 max 335704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335704 Ave neighs/atom = 167.85200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.721923055015, Press = -0.943176318376285 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8007.265 -8007.265 -8095.3131 -8095.3131 340.75525 340.75525 23938.742 23938.742 -1890.3701 -1890.3701 14000 -8008.8927 -8008.8927 -8096.1436 -8096.1436 337.67013 337.67013 23914.765 23914.765 883.73319 883.73319 Loop time of 29.5422 on 1 procs for 1000 steps with 2000 atoms Performance: 2.925 ns/day, 8.206 hours/ns, 33.850 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.973 | 28.973 | 28.973 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12751 | 0.12751 | 0.12751 | 0.0 | 0.43 Output | 0.00015375 | 0.00015375 | 0.00015375 | 0.0 | 0.00 Modify | 0.3774 | 0.3774 | 0.3774 | 0.0 | 1.28 Other | | 0.06408 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335736.0 ave 335736 max 335736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335736 Ave neighs/atom = 167.86800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.9138268754, Press = 1.38080004028369 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8008.8927 -8008.8927 -8096.1436 -8096.1436 337.67013 337.67013 23914.765 23914.765 883.73319 883.73319 15000 -8009.3409 -8009.3409 -8097.1169 -8097.1169 339.70204 339.70204 23920.572 23920.572 242.71164 242.71164 Loop time of 29.5883 on 1 procs for 1000 steps with 2000 atoms Performance: 2.920 ns/day, 8.219 hours/ns, 33.797 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 | 29.018 | 29.018 | 29.018 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12758 | 0.12758 | 0.12758 | 0.0 | 0.43 Output | 0.00015221 | 0.00015221 | 0.00015221 | 0.0 | 0.00 Modify | 0.37818 | 0.37818 | 0.37818 | 0.0 | 1.28 Other | | 0.06436 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335744.0 ave 335744 max 335744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335744 Ave neighs/atom = 167.87200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.085859528689, Press = 3.88984477757798 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8009.3409 -8009.3409 -8097.1169 -8097.1169 339.70204 339.70204 23920.572 23920.572 242.71164 242.71164 16000 -8006.4574 -8006.4574 -8094.0367 -8094.0367 338.94083 338.94083 23937.336 23937.336 -1729.3743 -1729.3743 Loop time of 29.7705 on 1 procs for 1000 steps with 2000 atoms Performance: 2.902 ns/day, 8.270 hours/ns, 33.590 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 | 29.196 | 29.196 | 29.196 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1284 | 0.1284 | 0.1284 | 0.0 | 0.43 Output | 0.00015603 | 0.00015603 | 0.00015603 | 0.0 | 0.00 Modify | 0.38209 | 0.38209 | 0.38209 | 0.0 | 1.28 Other | | 0.06438 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335778.0 ave 335778 max 335778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335778 Ave neighs/atom = 167.88900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.184775458442, Press = -1.96175920988885 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8006.4574 -8006.4574 -8094.0367 -8094.0367 338.94083 338.94083 23937.336 23937.336 -1729.3743 -1729.3743 17000 -8009.7985 -8009.7985 -8093.9817 -8093.9817 325.79784 325.79784 23933.595 23933.595 -615.16522 -615.16522 Loop time of 29.0976 on 1 procs for 1000 steps with 2000 atoms Performance: 2.969 ns/day, 8.083 hours/ns, 34.367 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.535 | 28.535 | 28.535 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12575 | 0.12575 | 0.12575 | 0.0 | 0.43 Output | 0.00015488 | 0.00015488 | 0.00015488 | 0.0 | 0.00 Modify | 0.37154 | 0.37154 | 0.37154 | 0.0 | 1.28 Other | | 0.06477 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335738.0 ave 335738 max 335738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335738 Ave neighs/atom = 167.86900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.290326080839, Press = 1.79312196600858 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8009.7985 -8009.7985 -8093.9817 -8093.9817 325.79784 325.79784 23933.595 23933.595 -615.16522 -615.16522 18000 -8009.0525 -8009.0525 -8097.4814 -8097.4814 342.22885 342.22885 23943.417 23943.417 -2169.0084 -2169.0084 Loop time of 29.4093 on 1 procs for 1000 steps with 2000 atoms Performance: 2.938 ns/day, 8.169 hours/ns, 34.003 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 | 28.839 | 28.839 | 28.839 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12747 | 0.12747 | 0.12747 | 0.0 | 0.43 Output | 0.00014944 | 0.00014944 | 0.00014944 | 0.0 | 0.00 Modify | 0.37789 | 0.37789 | 0.37789 | 0.0 | 1.28 Other | | 0.06451 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335716.0 ave 335716 max 335716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335716 Ave neighs/atom = 167.85800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.289405406108, Press = 0.719829547210326 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8009.0525 -8009.0525 -8097.4814 -8097.4814 342.22885 342.22885 23943.417 23943.417 -2169.0084 -2169.0084 19000 -8010.3545 -8010.3545 -8095.3333 -8095.3333 328.87678 328.87678 23941.185 23941.185 -1645.8945 -1645.8945 Loop time of 29.8198 on 1 procs for 1000 steps with 2000 atoms Performance: 2.897 ns/day, 8.283 hours/ns, 33.535 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 | 29.245 | 29.245 | 29.245 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12851 | 0.12851 | 0.12851 | 0.0 | 0.43 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.38273 | 0.38273 | 0.38273 | 0.0 | 1.28 Other | | 0.06371 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335770.0 ave 335770 max 335770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335770 Ave neighs/atom = 167.88500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.375497257486, Press = 3.9698024264902 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8010.3545 -8010.3545 -8095.3333 -8095.3333 328.87678 328.87678 23941.185 23941.185 -1645.8945 -1645.8945 20000 -8005.4217 -8005.4217 -8095.439 -8095.439 348.37639 348.37639 23895.866 23895.866 2688.8215 2688.8215 Loop time of 29.1134 on 1 procs for 1000 steps with 2000 atoms Performance: 2.968 ns/day, 8.087 hours/ns, 34.348 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.549 | 28.549 | 28.549 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12557 | 0.12557 | 0.12557 | 0.0 | 0.43 Output | 0.00015417 | 0.00015417 | 0.00015417 | 0.0 | 0.00 Modify | 0.3739 | 0.3739 | 0.3739 | 0.0 | 1.28 Other | | 0.06489 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335746.0 ave 335746 max 335746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335746 Ave neighs/atom = 167.87300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.433383076476, Press = 1.29315767396409 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8005.4217 -8005.4217 -8095.439 -8095.439 348.37639 348.37639 23895.866 23895.866 2688.8215 2688.8215 21000 -8009.8333 -8009.8333 -8097.2103 -8097.2103 338.15797 338.15797 23926.108 23926.108 -406.18002 -406.18002 Loop time of 29.2609 on 1 procs for 1000 steps with 2000 atoms Performance: 2.953 ns/day, 8.128 hours/ns, 34.175 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 | 28.697 | 28.697 | 28.697 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12659 | 0.12659 | 0.12659 | 0.0 | 0.43 Output | 0.00019404 | 0.00019404 | 0.00019404 | 0.0 | 0.00 Modify | 0.37263 | 0.37263 | 0.37263 | 0.0 | 1.27 Other | | 0.06456 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335728.0 ave 335728 max 335728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335728 Ave neighs/atom = 167.86400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.613420323308, Press = -3.28998694988073 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8009.8333 -8009.8333 -8097.2103 -8097.2103 338.15797 338.15797 23926.108 23926.108 -406.18002 -406.18002 22000 -8007.7398 -8007.7398 -8095.2158 -8095.2158 338.5412 338.5412 23924.01 23924.01 6.7243047 6.7243047 Loop time of 29.7071 on 1 procs for 1000 steps with 2000 atoms Performance: 2.908 ns/day, 8.252 hours/ns, 33.662 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 | 29.133 | 29.133 | 29.133 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12835 | 0.12835 | 0.12835 | 0.0 | 0.43 Output | 0.00015528 | 0.000 | 0.00015901 | 0.0 | 0.00 Modify | 0.37586 | 0.37586 | 0.37586 | 0.0 | 1.29 Other | | 0.06481 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335894.0 ave 335894 max 335894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335894 Ave neighs/atom = 167.94700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.827173338283, Press = 2.11466557938879 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8030.8027 -8030.8027 -8105.8172 -8105.8172 290.31394 290.31394 23914.973 23914.973 -226.22922 -226.22922 23000 -8035.5755 -8035.5755 -8107.604 -8107.604 278.75761 278.75761 23901.551 23901.551 1698.627 1698.627 Loop time of 28.748 on 1 procs for 1000 steps with 2000 atoms Performance: 3.005 ns/day, 7.986 hours/ns, 34.785 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 | 28.188 | 28.188 | 28.188 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12623 | 0.12623 | 0.12623 | 0.0 | 0.44 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.36936 | 0.36936 | 0.36936 | 0.0 | 1.28 Other | | 0.06468 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335892.0 ave 335892 max 335892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335892 Ave neighs/atom = 167.94600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.733323604405, Press = 0.741827892910004 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8035.5755 -8035.5755 -8107.604 -8107.604 278.75761 278.75761 23901.551 23901.551 1698.627 1698.627 24000 -8029.9557 -8029.9557 -8107.1893 -8107.1893 298.90222 298.90222 23901.384 23901.384 1085.8749 1085.8749 Loop time of 28.9923 on 1 procs for 1000 steps with 2000 atoms Performance: 2.980 ns/day, 8.053 hours/ns, 34.492 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 | 28.426 | 28.426 | 28.426 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12798 | 0.12798 | 0.12798 | 0.0 | 0.44 Output | 0.000157 | 0.000157 | 0.000157 | 0.0 | 0.00 Modify | 0.37297 | 0.37297 | 0.37297 | 0.0 | 1.29 Other | | 0.06473 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335866.0 ave 335866 max 335866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335866 Ave neighs/atom = 167.93300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.683373557581, Press = -1.69992199153463 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8029.9557 -8029.9557 -8107.1893 -8107.1893 298.90222 298.90222 23901.384 23901.384 1085.8749 1085.8749 25000 -8031.5606 -8031.5606 -8108.3418 -8108.3418 297.15086 297.15086 23860.216 23860.216 4971.1806 4971.1806 Loop time of 28.5679 on 1 procs for 1000 steps with 2000 atoms Performance: 3.024 ns/day, 7.936 hours/ns, 35.004 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.016 | 28.016 | 28.016 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12456 | 0.12456 | 0.12456 | 0.0 | 0.44 Output | 0.00015758 | 0.00015758 | 0.00015758 | 0.0 | 0.00 Modify | 0.36373 | 0.36373 | 0.36373 | 0.0 | 1.27 Other | | 0.06365 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335870.0 ave 335870 max 335870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335870 Ave neighs/atom = 167.93500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.730360781432, Press = 4.09257604275963 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8031.5606 -8031.5606 -8108.3418 -8108.3418 297.15086 297.15086 23860.216 23860.216 4971.1806 4971.1806 729 26000 -8007.3005 -8007.3005 -8093.7943 -8093.7943 334.73982 334.73982 23947.003 23947.003 -2454.1549 -2454.1549 Loop time of 28.6709 on 1 procs for 1000 steps with 2000 atoms Performance: 3.014 ns/day, 7.964 hours/ns, 34.879 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 | 28.119 | 28.119 | 28.119 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1233 | 0.1233 | 0.1233 | 0.0 | 0.43 Output | 0.00015508 | 0.00015508 | 0.00015508 | 0.0 | 0.00 Modify | 0.36428 | 0.36428 | 0.36428 | 0.0 | 1.27 Other | | 0.06394 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335752.0 ave 335752 max 335752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335752 Ave neighs/atom = 167.87600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.969726469363, Press = -3.53679979057834 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8007.3005 -8007.3005 -8093.7943 -8093.7943 334.73982 334.73982 23947.003 23947.003 -2454.1549 -2454.1549 27000 -8013.8401 -8013.8401 -8098.7586 -8098.7586 328.64355 328.64355 23926.541 23926.541 -1686.4116 -1686.4116 Loop time of 29.1929 on 1 procs for 1000 steps with 2000 atoms Performance: 2.960 ns/day, 8.109 hours/ns, 34.255 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 | 28.628 | 28.628 | 28.628 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12666 | 0.12666 | 0.12666 | 0.0 | 0.43 Output | 0.00015265 | 0.00015265 | 0.00015265 | 0.0 | 0.00 Modify | 0.3744 | 0.3744 | 0.3744 | 0.0 | 1.28 Other | | 0.06413 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335716.0 ave 335716 max 335716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335716 Ave neighs/atom = 167.85800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874449384237, Press = 0.298353340385133 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8013.8401 -8013.8401 -8098.7586 -8098.7586 328.64355 328.64355 23926.541 23926.541 -1686.4116 -1686.4116 28000 -8009.8725 -8009.8725 -8095.4811 -8095.4811 331.31423 331.31423 23939.007 23939.007 -1364.9735 -1364.9735 Loop time of 28.9379 on 1 procs for 1000 steps with 2000 atoms Performance: 2.986 ns/day, 8.038 hours/ns, 34.557 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 | 28.381 | 28.381 | 28.381 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12524 | 0.12524 | 0.12524 | 0.0 | 0.43 Output | 0.00015507 | 0.00015507 | 0.00015507 | 0.0 | 0.00 Modify | 0.36701 | 0.36701 | 0.36701 | 0.0 | 1.27 Other | | 0.06452 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335812.0 ave 335812 max 335812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335812 Ave neighs/atom = 167.90600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836626672718, Press = 2.54407357466079 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8009.8725 -8009.8725 -8095.4811 -8095.4811 331.31423 331.31423 23939.007 23939.007 -1364.9735 -1364.9735 29000 -8005.7337 -8005.7337 -8093.3346 -8093.3346 339.02428 339.02428 23883.256 23883.256 4407.1206 4407.1206 Loop time of 28.8909 on 1 procs for 1000 steps with 2000 atoms Performance: 2.991 ns/day, 8.025 hours/ns, 34.613 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 | 28.337 | 28.337 | 28.337 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1245 | 0.1245 | 0.1245 | 0.0 | 0.43 Output | 0.0001515 | 0.0001515 | 0.0001515 | 0.0 | 0.00 Modify | 0.36532 | 0.36532 | 0.36532 | 0.0 | 1.26 Other | | 0.06383 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335742.0 ave 335742 max 335742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335742 Ave neighs/atom = 167.87100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.805849067755, Press = 0.918821911903296 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8005.7337 -8005.7337 -8093.3346 -8093.3346 339.02428 339.02428 23883.256 23883.256 4407.1206 4407.1206 30000 -8009.1145 -8009.1145 -8094.8319 -8094.8319 331.73523 331.73523 23909.371 23909.371 824.13934 824.13934 Loop time of 29.1068 on 1 procs for 1000 steps with 2000 atoms Performance: 2.968 ns/day, 8.085 hours/ns, 34.356 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 | 28.544 | 28.544 | 28.544 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12628 | 0.12628 | 0.12628 | 0.0 | 0.43 Output | 0.00015443 | 0.00015443 | 0.00015443 | 0.0 | 0.00 Modify | 0.37281 | 0.37281 | 0.37281 | 0.0 | 1.28 Other | | 0.06405 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335756.0 ave 335756 max 335756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335756 Ave neighs/atom = 167.87800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.918468513633, Press = -2.45354812060648 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8009.1145 -8009.1145 -8094.8319 -8094.8319 331.73523 331.73523 23909.371 23909.371 824.13934 824.13934 31000 -8007.6574 -8007.6574 -8092.9999 -8092.9999 330.28411 330.28411 23916.882 23916.882 -206.59179 -206.59179 Loop time of 29.0547 on 1 procs for 1000 steps with 2000 atoms Performance: 2.974 ns/day, 8.071 hours/ns, 34.418 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 | 28.495 | 28.495 | 28.495 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12459 | 0.12459 | 0.12459 | 0.0 | 0.43 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.37099 | 0.37099 | 0.37099 | 0.0 | 1.28 Other | | 0.0637 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335718.0 ave 335718 max 335718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335718 Ave neighs/atom = 167.85900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908238163717, Press = 0.902821015853346 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8007.6574 -8007.6574 -8092.9999 -8092.9999 330.28411 330.28411 23916.882 23916.882 -206.59179 -206.59179 32000 -8014.1027 -8014.1027 -8099.018 -8099.018 328.63096 328.63096 23894.014 23894.014 2811.4987 2811.4987 Loop time of 28.5532 on 1 procs for 1000 steps with 2000 atoms Performance: 3.026 ns/day, 7.931 hours/ns, 35.022 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.003 | 28.003 | 28.003 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12367 | 0.12367 | 0.12367 | 0.0 | 0.43 Output | 0.00015331 | 0.00015331 | 0.00015331 | 0.0 | 0.00 Modify | 0.36289 | 0.36289 | 0.36289 | 0.0 | 1.27 Other | | 0.06386 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335742.0 ave 335742 max 335742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335742 Ave neighs/atom = 167.87100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859135092367, Press = 0.220974449564872 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8014.1027 -8014.1027 -8099.018 -8099.018 328.63096 328.63096 23894.014 23894.014 2811.4987 2811.4987 33000 -8008.5993 -8008.5993 -8094.7006 -8094.7006 333.22062 333.22062 23933.136 23933.136 -1533.3558 -1533.3558 Loop time of 29.2357 on 1 procs for 1000 steps with 2000 atoms Performance: 2.955 ns/day, 8.121 hours/ns, 34.205 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 | 28.669 | 28.669 | 28.669 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12581 | 0.12581 | 0.12581 | 0.0 | 0.43 Output | 0.00015341 | 0.00015341 | 0.00015341 | 0.0 | 0.00 Modify | 0.37618 | 0.37618 | 0.37618 | 0.0 | 1.29 Other | | 0.0645 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335812.0 ave 335812 max 335812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335812 Ave neighs/atom = 167.90600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.805987112924, Press = -4.38355647773051 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8008.5993 -8008.5993 -8094.7006 -8094.7006 333.22062 333.22062 23933.136 23933.136 -1533.3558 -1533.3558 34000 -8012.807 -8012.807 -8096.5034 -8096.5034 323.91371 323.91371 23940.144 23940.144 -2540.2028 -2540.2028 Loop time of 28.7436 on 1 procs for 1000 steps with 2000 atoms Performance: 3.006 ns/day, 7.984 hours/ns, 34.790 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 | 28.187 | 28.187 | 28.187 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12446 | 0.12446 | 0.12446 | 0.0 | 0.43 Output | 0.00015514 | 0.00015514 | 0.00015514 | 0.0 | 0.00 Modify | 0.36715 | 0.36715 | 0.36715 | 0.0 | 1.28 Other | | 0.06438 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335738.0 ave 335738 max 335738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335738 Ave neighs/atom = 167.86900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.751663767867, Press = 0.722200919654034 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8012.807 -8012.807 -8096.5034 -8096.5034 323.91371 323.91371 23940.144 23940.144 -2540.2028 -2540.2028 35000 -8010.4575 -8010.4575 -8095.9072 -8095.9072 330.69919 330.69919 23916.872 23916.872 289.99848 289.99848 Loop time of 28.7868 on 1 procs for 1000 steps with 2000 atoms Performance: 3.001 ns/day, 7.996 hours/ns, 34.738 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 | 28.233 | 28.233 | 28.233 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12442 | 0.12442 | 0.12442 | 0.0 | 0.43 Output | 0.00015382 | 0.00015382 | 0.00015382 | 0.0 | 0.00 Modify | 0.36482 | 0.36482 | 0.36482 | 0.0 | 1.27 Other | | 0.06403 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335694.0 ave 335694 max 335694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335694 Ave neighs/atom = 167.84700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.81042564659, Press = -1.11484912462934 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8010.4575 -8010.4575 -8095.9072 -8095.9072 330.69919 330.69919 23916.872 23916.872 289.99848 289.99848 36000 -8003.2954 -8003.2954 -8091.5612 -8091.5612 341.59771 341.59771 23927.808 23927.808 -445.37421 -445.37421 Loop time of 28.9178 on 1 procs for 1000 steps with 2000 atoms Performance: 2.988 ns/day, 8.033 hours/ns, 34.581 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.358 | 28.358 | 28.358 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12533 | 0.12533 | 0.12533 | 0.0 | 0.43 Output | 0.00022457 | 0.00022457 | 0.00022457 | 0.0 | 0.00 Modify | 0.37017 | 0.37017 | 0.37017 | 0.0 | 1.28 Other | | 0.06421 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335732.0 ave 335732 max 335732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335732 Ave neighs/atom = 167.86600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.834212086668, Press = 0.0944081013038635 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8003.2954 -8003.2954 -8091.5612 -8091.5612 341.59771 341.59771 23927.808 23927.808 -445.37421 -445.37421 37000 -8011.3191 -8011.3191 -8095.495 -8095.495 325.76944 325.76944 23902.981 23902.981 1673.5328 1e of 29.1073 on 1 procs for 1000 steps with 2000 atoms Performance: 2.968 ns/day, 8.085 hours/ns, 34.356 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 | 28.541 | 28.541 | 28.541 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12695 | 0.12695 | 0.12695 | 0.0 | 0.44 Output | 0.0001557 | 0.0001557 | 0.0001557 | 0.0 | 0.00 Modify | 0.37281 | 0.37281 | 0.37281 | 0.0 | 1.28 Other | | 0.06605 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335766.0 ave 335766 max 335766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335766 Ave neighs/atom = 167.88300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.595204110778, Press = 0.330310576519893 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8020.6876 -8020.6876 -8102.7616 -8102.7616 317.63523 317.63523 23939.479 23939.479 -2920.4933 -2920.4933 38000 -8024.2775 -8024.2775 -8102.6313 -8102.6313 303.23734 303.23734 23931.327 23931.327 -1495.0416 -1495.0416 Loop time of 29.442 on 1 procs for 1000 steps with 2000 atoms Performance: 2.935 ns/day, 8.178 hours/ns, 33.965 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 | 28.872 | 28.872 | 28.872 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12869 | 0.12869 | 0.12869 | 0.0 | 0.44 Output | 0.00019287 | 0.00019287 | 0.00019287 | 0.0 | 0.00 Modify | 0.37594 | 0.37594 | 0.37594 | 0.0 | 1.28 Other | | 0.06495 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335782.0 ave 335782 max 335782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335782 Ave neighs/atom = 167.89100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.560363066204, Press = 0.838670092652645 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8024.2775 -8024.2775 -8102.6313 -8102.6313 303.23734 303.23734 23931.327 23931.327 -1495.0416 -1495.0416 39000 -8017.9296 -8017.9296 -8099.8868 -8099.8868 317.18273 317.18273 23925.568 23925.568 -422.39895 -422.39895 Loop time of 29.3831 on 1 procs for 1000 steps with 2000 atoms Performance: 2.940 ns/day, 8.162 hours/ns, 34.033 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 | 28.807 | 28.807 | 28.807 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12856 | 0.12856 | 0.12856 | 0.0 | 0.44 Output | 0.00015651 | 0.00015651 | 0.00015651 | 0.0 | 0.00 Modify | 0.38131 | 0.38131 | 0.38131 | 0.0 | 1.30 Other | | 0.06599 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335810.0 ave 335810 max 335810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335810 Ave neighs/atom = 167.90500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.477619616576, Press = 0.328067917345616 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8017.9296 -8017.9296 -8099.8868 -8099.8868 317.18273 317.18273 23925.568 23925.568 -422.39895 -422.39895 40000 -8018.8186 -8018.8186 -8099.1821 -8099.1821 311.01489 311.01489 23903.565 23903.565 1398.3005 1398.3005 Loop time of 28.9919 on 1 procs for 1000 steps with 2000 atoms Performance: 2.980 ns/day, 8.053 hours/ns, 34.492 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 | 28.43 | 28.43 | 28.43 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12647 | 0.12647 | 0.12647 | 0.0 | 0.44 Output | 0.0001908 | 0.0001908 | 0.0001908 | 0.0 | 0.00 Modify | 0.36911 | 0.36911 | 0.36911 | 0.0 | 1.27 Other | | 0.06583 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335766.0 ave 335766 max 335766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335766 Ave neighs/atom = 167.88300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.508494130756, Press = 0.786018020421554 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8018.8186 -8018.8186 -8099.1821 -8099.1821 311.01489 311.01489 23903.565 23903.565 1398.3005 1398.3005 41000 -8022.226 -8022.226 -8101.414 -8101.414 306.4656 306.4656 23904.104 23904.104 1765.8913 1765.8913 Loop time of 28.8143 on 1 procs for 1000 steps with 2000 atoms Performance: 2.999 ns/day, 8.004 hours/ns, 34.705 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 | 28.255 | 28.255 | 28.255 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12588 | 0.12588 | 0.12588 | 0.0 | 0.44 Output | 0.00015636 | 0.00015636 | 0.00015636 | 0.0 | 0.00 Modify | 0.36759 | 0.36759 | 0.36759 | 0.0 | 1.28 Other | | 0.06556 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335800.0 ave 335800 max 335800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335800 Ave neighs/atom = 167.90000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.519273982648, Press = 1.05875183946052 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8022.226 -8022.226 -8101.414 -8101.414 306.4656 306.4656 23904.104 23904.104 1765.8913 1765.8913 42000 -8020.1524 -8020.1524 -8099.0544 -8099.0544 305.359 305.359 23880.38 23880.38 3203.4342 3203.4342 Loop time of 29.0498 on 1 procs for 1000 steps with 2000 atoms Performance: 2.974 ns/day, 8.069 hours/ns, 34.424 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 | 28.484 | 28.484 | 28.484 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12711 | 0.12711 | 0.12711 | 0.0 | 0.44 Output | 0.00016037 | 0.00016037 | 0.00016037 | 0.0 | 0.00 Modify | 0.37288 | 0.37288 | 0.37288 | 0.0 | 1.28 Other | | 0.06575 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335838.0 ave 335838 max 335838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335838 Ave neighs/atom = 167.91900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.505620875519, Press = 0.831366850879282 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8020.1524 -8020.1524 -8099.0544 -8099.0544 305.359 305.359 23880.38 23880.38 3203.4342 3203.4342 43000 -8023.3435 -8023.3435 -8103.3501 -8103.3501 309.63382 309.63382 23881.597 23881.597 2815.4291 2815.4291 Loop time of 28.6484 on 1 procs for 1000 steps with 2000 atoms Performance: 3.016 ns/day, 7.958 hours/ns, 34.906 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 | 28.086 | 28.086 | 28.086 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12549 | 0.12549 | 0.12549 | 0.0 | 0.44 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.37097 | 0.37097 | 0.37097 | 0.0 | 1.29 Other | | 0.06553 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335780.0 ave 335780 max 335780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335780 Ave neighs/atom = 167.89000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.416697710688, Press = -0.884460580724367 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8023.3435 -8023.3435 -8103.3501 -8103.3501 309.63382 309.63382 23881.597 23881.597 2815.4291 2815.4291 44000 -8020.2884 -8020.2884 -8102.8724 -8102.8724 319.60845 319.60845 23886.851 23886.851 2942.1219 2942.1219 Loop time of 28.6312 on 1 procs for 1000 steps with 2000 atoms Performance: 3.018 ns/day, 7.953 hours/ns, 34.927 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 | 28.078 | 28.078 | 28.078 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12453 | 0.12453 | 0.12453 | 0.0 | 0.43 Output | 0.0001583 | 0.0001583 | 0.0001583 | 0.0 | 0.00 Modify | 0.36404 | 0.36404 | 0.36404 | 0.0 | 1.27 Other | | 0.06457 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335848.0 ave 335848 max 335848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335848 Ave neighs/atom = 167.92400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40682261596, Press = 0.163624556924966 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8020.2884 -8020.2884 -8102.8724 -8102.8724 319.60845 319.60845 23886.851 23886.851 2942.1219 2942.1219 45000 -8019.0114 -8019.0114 -8100.7651 -8100.7651 316.3956 316.3956 23905.913 23905.913 999.10701 999.10701 Loop time of 29.0585 on 1 procs for 1000 steps with 2000 atoms Performance: 2.973 ns/day, 8.072 hours/ns, 34.413 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 | 28.495 | 28.495 | 28.495 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12645 | 0.12645 | 0.12645 | 0.0 | 0.44 Output | 0.00015628 | 0.00015628 | 0.00015628 | 0.0 | 0.00 Modify | 0.37051 | 0.37051 | 0.37051 | 0.0 | 1.28 Other | | 0.06584 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335854.0 ave 335854 max 335854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335854 Ave neighs/atom = 167.92700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.357833298709, Press = 0.835753832304411 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8019.0114 -8019.0114 -8100.7651 -8100.7651 316.3956 316.3956 23905.913 23905.913 999.10701 999.10701 46000 -8019.4252 -8019.4252 -8101.9623 -8101.9623 319.42705 319.42705 23919.998 23919.998 -317.23766 -317.23766 Loop time of 28.8754 on 1 procs for 1000 steps with 2000 atoms Performance: 2.992 ns/day, 8.021 hours/ns, 34.632 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 | 28.314 | 28.314 | 28.314 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12583 | 0.12583 | 0.12583 | 0.0 | 0.44 Output | 0.00015605 | 0.00015605 | 0.00015605 | 0.0 | 0.00 Modify | 0.369 | 0.369 | 0.369 | 0.0 | 1.28 Other | | 0.06623 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335798.0 ave 335798 max 335798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335798 Ave neighs/atom = 167.89900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.319971632675, Press = 0.352088593430438 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8019.4252 -8019.4252 -8101.9623 -8101.9623 319.42705 319.42705 23919.998 23919.998 -317.23766 -317.23766 47000 -8020.6578 -8020.6578 -8099.898 -8099.898 306.66802 306.66802 23911.159 23911.159 826.936 826.936 Loop time of 29.1224 on 1 procs for 1000 steps with 2000 atoms Performance: 2.967 ns/day, 8.090 hours/ns, 34.338 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 | 28.557 | 28.557 | 28.557 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12662 | 0.12662 | 0.12662 | 0.0 | 0.43 Output | 0.00015452 | 0.00015452 | 0.00015452 | 0.0 | 0.00 Modify | 0.3728 | 0.3728 | 0.3728 | 0.0 | 1.28 Other | | 0.06555 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335786.0 ave 335786 max 335786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335786 Ave neighs/atom = 167.89300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.247547549759, Press = -1.16138966928467 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8020.6578 -8020.6578 -8099.898 -8099.898 306.66802 306.66802 23911.159 23911.159 826.936 826.936 48000 -8021.8152 -8021.8152 -8101.9225 -8101.9225 310.02386 310.02386 23896.34 23896.34 1892.828 1892.828 Loop time of 28.9963 on 1 procs for 1000 steps with 2000 atoms Performance: 2.980 ns/day, 8.055 hours/ns, 34.487 timesteps/s 99.9% CPU use with9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.691 | 28.691 | 28.691 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12793 | 0.12793 | 0.12793 | 0.0 | 0.44 Output | 0.00015455 | 0.00015455 | 0.00015455 | 0.0 | 0.00 Modify | 0.37989 | 0.37989 | 0.37989 | 0.0 | 1.30 Other | | 0.06601 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335902.0 ave 335902 max 335902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335902 Ave neighs/atom = 167.95100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.390101038755, Press = 0.286089906829386 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8042.1794 -8042.1794 -8112.1173 -8112.1173 270.66706 270.66706 23958.717 23958.717 -5082.616 -5082.616 49000 -8039.4181 -8039.4181 -8112.1024 -8112.1024 281.29596 281.29596 23884.486 23884.486 2047.6415 2047.6415 Loop time of 29.5379 on 1 procs for 1000 steps with 2000 atoms Performance: 2.925 ns/day, 8.205 hours/ns, 33.855 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 | 28.962 | 28.962 | 28.962 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1283 | 0.1283 | 0.1283 | 0.0 | 0.43 Output | 0.00015756 | 0.00015756 | 0.00015756 | 0.0 | 0.00 Modify | 0.38086 | 0.38086 | 0.38086 | 0.0 | 1.29 Other | | 0.06669 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335872.0 ave 335872 max 335872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335872 Ave neighs/atom = 167.93600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.372352516807, Press = -0.419234825974346 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8039.4181 -8039.4181 -8112.1024 -8112.1024 281.29596 281.29596 23884.486 23884.486 2047.6415 2047.6415 50000 -8042.3926 -8042.3926 -8112.7933 -8112.7933 272.45764 272.45764 23900.458 23900.458 776.33789 776.33789 Loop time of 28.9883 on 1 procs for 1000 steps with 2000 atoms Performance: 2.981 ns/day, 8.052 hours/ns, 34.497 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 | 28.425 | 28.425 | 28.425 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12467 | 0.12467 | 0.12467 | 0.0 | 0.43 Output | 0.00015282 | 0.00015282 | 0.00015282 | 0.0 | 0.00 Modify | 0.37261 | 0.37261 | 0.37261 | 0.0 | 1.29 Other | | 0.06627 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335882.0 ave 335882 max 335882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335882 Ave neighs/atom = 167.94100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.413387017177, Press = -0.680608357425598 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8042.3926 -8042.3926 -8112.7933 -8112.7933 272.45764 272.45764 23900.458 23900.458 776.33789 776.33789 51000 -8041.3813 -8041.3813 -8111.328 -8111.328 270.70122 270.70122 23898.018 23898.018 735.56675 735.56675 Loop time of 29.2902 on 1 procs for 1000 steps with 2000 atoms Performance: 2.950 ns/day, 8.136 hours/ns, 34.141 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 | 28.719 | 28.719 | 28.719 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12797 | 0.12797 | 0.12797 | 0.0 | 0.44 Output | 0.00015962 | 0.00015962 | 0.00015962 | 0.0 | 0.00 Modify | 0.37709 | 0.37709 | 0.37709 | 0.0 | 1.29 Other | | 0.06572 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335876.0 ave 335876 max 335876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335876 Ave neighs/atom = 167.93800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397651309447, Press = 0.242718338957885 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8041.3813 -8041.3813 -8111.328 -8111.328 270.70122 270.70122 23898.018 23898.018 735.56675 735.56675 52000 -8044.8866 -8044.8866 -8115.2067 -8115.2067 272.14609 272.14609 23890.078 23890.078 2072.4276 2072.4276 Loop time of 29.0853 on 1 procs for 1000 steps with 2000 atoms Performance: 2.971 ns/day, 8.079 hours/ns, 34.382 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 | 28.519 | 28.519 | 28.519 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12635 | 0.12635 | 0.12635 | 0.0 | 0.43 Output | 0.00014981 | 0.00014981 | 0.00014981 | 0.0 | 0.00 Modify | 0.37356 | 0.37356 | 0.37356 | 0.0 | 1.28 Other | | 0.0661 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335894.0 ave 335894 max 335894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335894 Ave neighs/atom = 167.94700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.360701027421, Press = -0.869763446420803 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8044.8866 -8044.8866 -8115.2067 -8115.2067 272.14609 272.14609 23890.078 23890.078 2072.4276 2072.4276 53000 -8039.5966 -8039.5966 -8111.4235 -8111.4235 277.97743 277.97743 23910.356 23910.356 -381.53241 -381.53241 Loop time of 28.6873 on 1 procs for 1000 steps with 2000 atoms Performance: 3.012 ns/day, 7.969 hours/ns, 34.859 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 | 28.13 | 28.13 | 28.13 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12403 | 0.12403 | 0.12403 | 0.0 | 0.43 Output | 0.00019802 | 0.00019802 | 0.00019802 | 0.0 | 0.00 Modify | 0.36718 | 0.36718 | 0.36718 | 0.0 | 1.28 Other | | 0.06603 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335904.0 ave 335904 max 335904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335904 Ave neighs/atom = 167.95200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.342154002016, Press = -0.939915138658546 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8039.5966 -8039.5966 -8111.4235 -8111.4235 277.97743 277.97743 23910.356 23910.356 -381.53241 -381.53241 54000 -8043.9527 -8043.9527 -8113.7885 -8113.7885 270.27158 270.27158 23898.213 23898.213 1164.0304 1164.0304 Loop time of 29.3785 on 1 procs for 1000 steps with 2000 atoms Performance: 2.941 ns/day, 8.161 hours/ns, 34.039 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 | 28.807 | 28.807 | 28.807 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12759 | 0.12759 | 0.12759 | 0.0 | 0.43 Output | 0.00015607 | 0.00015607 | 0.00015607 | 0.0 | 0.00 Modify | 0.37784 | 0.37784 | 0.37784 | 0.0 | 1.29 Other | | 0.06616 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335902.0 ave 335902 max 335902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335902 Ave neighs/atom = 167.95100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.355448205851, Press = -0.0408742912289652 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8043.9527 -8043.9527 -8113.7885 -8113.7885 270.27158 270.27158 23898.213 23898.213 1164.0304 1164.0304 55000 -8041.768 -8041.768 -8114.2258 -8114.2258 280.41929 280.41929 23896.593 23896.593 1672.4534 1672.4534 Loop time of 28.8511 on 1 procs for 1000 steps with 2000 atoms Performance: 2.995 ns/day, 8.014 hours/ns, 34.661 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 | 28.293 | 28.293 | 28.293 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12438 | 0.12438 | 0.12438 | 0.0 | 0.43 Output | 0.00020043 | 0.00020043 | 0.00020043 | 0.0 | 0.00 Modify | 0.36732 | 0.36732 | 0.36732 | 0.0 | 1.27 Other | | 0.06612 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335944.0 ave 335944 max 335944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335944 Ave neighs/atom = 167.97200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.33684460778, Press = -0.935398320501747 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8041.768 -8041.768 -8114.2258 -8114.2258 280.41929 280.41929 23896.593 23896.593 1672.4534 1672.4534 56000 -8041.3081 -8041.3081 -8114.4727 -8114.4727 283.15433 283.15433 23916.84 23916.84 -915.9877 -915.9877 Loop time of 29.4935 on 1 procs for 1000 steps with 2000 atoms Performance: 2.929 ns/day, 8.193 hours/ns, 33.906 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 | 28.915 | 28.915 | 28.915 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12895 | 0.12895 | 0.12895 | 0.0 | 0.44 Output | 0.00015496 | 0.00015496 | 0.00015496 | 0.0 | 0.00 Modify | 0.38253 | 0.38253 | 0.38253 | 0.0 | 1.30 Other | | 0.06692 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335922.0 ave 335922 max 335922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335922 Ave neighs/atom = 167.96100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.357777813199, Press = -0.362660764305521 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8041.3081 -8041.3081 -8114.4727 -8114.4727 283.15433 283.15433 23916.84 23916.84 -915.9877 -915.9877 57000 -8041.632 -8041.632 -8114.3126 -8114.3126 281.28133 281.28133 23923.265 23923.265 -1822.0279 -1822.0279 Loop time of 28.8067 on 1 procs for 1000 steps with 2000 atoms Performance: 2.999 ns/day, 8.002 hours/ns, 34.714 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 | 28.248 | 28.248 | 28.248 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12523 | 0.12523 | 0.12523 | 0.0 | 0.43 Output | 0.00015431 | 0.00015431 | 0.00015431 | 0.0 | 0.00 Modify | 0.36752 | 0.36752 | 0.36752 | 0.0 | 1.28 Other | | 0.06592 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335916.0 ave 335916 max 335916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335916 Ave neighs/atom = 167.95800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.34876152522, Press = -1.04188327511766 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8041.632 -8041.632 -8114.3126 -8114.3126 281.28133 281.28133 23923.265 23923.265 -1822.0279 -1822.0279 58000 -8041.33 -8041.33 -8112.7786 -8112.7786 276.51368 276.51368 23931.334 23931.334 -2067.1872 -2067.1872 Loop time of 28.6447 on 1 procs for 1000 steps with 2000 atoms Performance: 3.016 ns/day, 7.957 hours/ns, 34.910 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.089 | 28.089 | 28.089 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1232 | 0.1232 | 0.1232 | 0.0 | 0.43 Output | 0.00015506 | 0.00015506 | 0.00015506 | 0.0 | 0.00 Modify | 0.36651 | 0.36651 | 0.36651 | 0.0 | 1.28 Other | | 0.06617 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335944.0 ave 335944 max 335944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335944 Ave neighs/atom = 167.97200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.400466239817, Press = 1.05464539472969 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8041.33 -8041.33 -8112.7786 -8112.7786 276.51368 276.51368 23931.334 23931.334 -2067.1872 -2067.1872 59000 -8040.2587 -8040.2587 -8112.7915 -8112.7915 280.70928 280.70928 23899.309 23899.309 876.45238 876.45238 Loop time of 28.9007 on 1 procs for 1000 steps with 2000 atoms Performance: 2.990 ns/day, 8.028 hours/ns, 34.601 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 | 28.341 | 28.341 | 28.341 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1245 | 0.1245 | 0.1245 | 0.0 | 0.43 Output | 0.00015556 | 0.00015556 | 0.00015556 | 0.0 | 0.00 Modify | 0.36863 | 0.36863 | 0.36863 | 0.0 | 1.28 Other | | 0.06611 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335946.0 ave 335946 max 335946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335946 Ave neighs/atom = 167.97300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.393813601644, Press = -1.7538912092505 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8040.2587 -8040.2587 -8112.7915 -8112.7915 280.70928 280.70928 23899.309 23899.309 876.45238 876.45238 60000 -8040.1134 -8040.1134 -8112.2098 -8112.2098 279.02051 279.02051 23903.063 23903.063 392.92191 392.92191 Loop time of 28.87 on 1 procs for 1000 steps with 2000 atoms Performance: 2.993 ns/day, 8.019 hours/ns, 34.638 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 | 28.306 | 28.306 | 28.306 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12559 | 0.12559 | 0.12559 | 0.0 | 0.44 Output | 0.00015841 | 0.00015841 | 0.00015841 | 0.0 | 0.00 Modify | 0.37186 | 0.37186 | 0.37186 | 0.0 | 1.29 Other | | 0.06647 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335914.0 ave 335914 max 335914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335914 Ave neighs/atom = 167.95700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.39781447398, Press = 0.272372190868673 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8040.1134 -8040.1134 -8112.2098 -8112.2098 279.02051 279.02051 23903.063 23903.063 392.92191 392.92191 61000 -8046.8655 -8046.8655 -8115.3133 -8115.3133 264.8999 264.8999 23897.191 23897.191 1419.1988 1419.1988 Loop time of 28.5617 on 1 procs for 1000 steps with 2000 atoms Performance: 3.025 ns/day, 7.934 hours/ns, 35.012 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 | 28.009 | 28.009 | 28.009 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12317 | 0.12317 | 0.12317 | 0.0 | 0.43 Output | 0.00015466 | 0.00015466 | 0.00015466 | 0.0 | 0.00 Modify | 0.36367 | 0.36367 | 0.36367 | 0.0 | 1.27 Other | | 0.06594 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335880.0 ave 335880 max 335880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335880 Ave neighs/atom = 167.94000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.366443162084, Press = -1.83795514375522 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8046.8655 -8046.8655 -8115.3133 -8115.3133 264.8999 264.8999 23897.191 23897.191 1419.1988 1419.1988 62000 -8041.3467 -8041.3467 -8111.8973 -8111.8973 273.03832 273.03832 23922.533 23922.533 -1033.3357 -1033.3357 Loop time of 28.627 on 1 procs for 1000 steps with 2000 atoms Performance: 3.018 ns/day, 7.952 hours/ns, 34.932 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 | 28.072 | 28.072 | 28.072 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12456 | 0.12456 | 0.12456 | 0.0 | 0.44 Output | 0.00019042 | 0.00019042 | 0.00019042 | 0.0 | 0.00 Modify | 0.36435 | 0.36435 | 0.36435 | 0.0 | 1.27 Other | | 0.06594 | | | 0.23 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335908.0 ave 335908 max 335908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335908 Ave neighs/atom = 167.95400 Neighbor list builds = 0 Dangerous builds = 0 23909.5206586819 LAMMPS calculation completed