LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5670030 3.5670030 3.5670030 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.670030 35.670030 35.670030) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.670030 35.670030 35.670030) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 45384.7996524405 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_427873955970_001#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 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58506.254 -58506.254 -58767.999 -58767.999 253.15 253.15 45384.8 45384.8 6160.0809 6160.0809 1000 -58219.753 -58219.753 -58497.389 -58497.389 268.51967 268.51967 45642.201 45642.201 -1248.5822 -1248.5822 Loop time of 807.081 on 1 procs for 1000 steps with 8000 atoms Performance: 0.107 ns/day, 224.189 hours/ns, 1.239 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 | 805.58 | 805.58 | 805.58 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21813 | 0.21813 | 0.21813 | 0.0 | 0.03 Output | 0.00029873 | 0.00029873 | 0.00029873 | 0.0 | 0.00 Modify | 1.1117 | 1.1117 | 1.1117 | 0.0 | 0.14 Other | | 0.1717 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19200e+06 ave 2.192e+06 max 2.192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2192000 Ave neighs/atom = 274.00000 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 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58219.753 -58219.753 -58497.389 -58497.389 268.51967 268.51967 45642.201 45642.201 -1248.5822 -1248.5822 2000 -58246.642 -58246.642 -58505.11 -58505.11 249.98095 249.98095 45634.767 45634.767 -1513.275 -1513.275 Loop time of 811.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.106 ns/day, 225.520 hours/ns, 1.232 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 | 810.35 | 810.35 | 810.35 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21725 | 0.21725 | 0.21725 | 0.0 | 0.03 Output | 0.00028383 | 0.00028383 | 0.00028383 | 0.0 | 0.00 Modify | 1.1296 | 1.1296 | 1.1296 | 0.0 | 0.14 Other | | 0.1778 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191990 Ave neighs/atom = 273.99875 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 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58246.642 -58246.642 -58505.11 -58505.11 249.98095 249.98095 45634.767 45634.767 -1513.275 -1513.275 3000 -58235.542 -58235.542 -58511.617 -58511.617 267.00973 267.00973 45612.042 45612.042 730.13644 730.13644 Loop time of 668.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.129 ns/day, 185.742 hours/ns, 1.496 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 667.38 | 667.38 | 667.38 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17936 | 0.17936 | 0.17936 | 0.0 | 0.03 Output | 0.00017179 | 0.00017179 | 0.00017179 | 0.0 | 0.00 Modify | 0.95412 | 0.95412 | 0.95412 | 0.0 | 0.14 Other | | 0.1557 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191992 Ave neighs/atom = 273.99900 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 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58193.088 -58193.088 -58483.355 -58483.355 280.73546 280.73546 45626.794 45626.794 1452.9911 1452.9911 4000 -58195.795 -58195.795 -58481.883 -58481.883 276.69363 276.69363 45626.023 45626.023 1317.3406 1317.3406 Loop time of 842.943 on 1 procs for 1000 steps with 8000 atoms Performance: 0.102 ns/day, 234.151 hours/ns, 1.186 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 | 841.33 | 841.33 | 841.33 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2192 | 0.2192 | 0.2192 | 0.0 | 0.03 Output | 0.00028402 | 0.00028402 | 0.00028402 | 0.0 | 0.00 Modify | 1.2078 | 1.2078 | 1.2078 | 0.0 | 0.14 Other | | 0.1851 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191994 Ave neighs/atom = 273.99925 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 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58195.795 -58195.795 -58481.883 -58481.883 276.69363 276.69363 45626.023 45626.023 1317.3406 1317.3406 5000 -58200.089 -58200.089 -58480.153 -58480.153 270.86843 270.86843 45617.654 45617.654 2222.4198 2222.4198 Loop time of 498.814 on 1 procs for 1000 steps with 8000 atoms Performance: 0.173 ns/day, 138.560 hours/ns, 2.005 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 | 497.83 | 497.83 | 497.83 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13283 | 0.13283 | 0.13283 | 0.0 | 0.03 Output | 0.00013922 | 0.00013922 | 0.00013922 | 0.0 | 0.00 Modify | 0.73483 | 0.73483 | 0.73483 | 0.0 | 0.15 Other | | 0.1206 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191984 Ave neighs/atom = 273.99800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.706715549607, Press = -115.043207667015 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58200.089 -58200.089 -58480.153 -58480.153 270.86843 270.86843 45617.654 45617.654 2222.4198 2222.4198 6000 -58191.401 -58191.401 -58484.512 -58484.512 283.48637 283.48637 45608.209 45608.209 3132.7451 3132.7451 Loop time of 679.383 on 1 procs for 1000 steps with 8000 atoms Performance: 0.127 ns/day, 188.717 hours/ns, 1.472 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 678.05 | 678.05 | 678.05 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18157 | 0.18157 | 0.18157 | 0.0 | 0.03 Output | 0.00021251 | 0.00021251 | 0.00021251 | 0.0 | 0.00 Modify | 0.98487 | 0.98487 | 0.98487 | 0.0 | 0.14 Other | | 0.1615 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191988 Ave neighs/atom = 273.99850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.82413451231, Press = 9.90325007173631 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58191.401 -58191.401 -58484.512 -58484.512 283.48637 283.48637 45608.209 45608.209 3132.7451 3132.7451 7000 -58201.488 -58201.488 -58482.398 -58482.398 271.68644 271.68644 45601.441 45601.441 3486.9805 3486.9805 Loop time of 730.144 on 1 procs for 1000 steps with 8000 atoms Performance: 0.118 ns/day, 202.818 hours/ns, 1.370 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 | 728.73 | 728.73 | 728.73 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19641 | 0.19641 | 0.19641 | 0.0 | 0.03 Output | 0.00031445 | 0.00031445 | 0.00031445 | 0.0 | 0.00 Modify | 1.0508 | 1.0508 | 1.0508 | 0.0 | 0.14 Other | | 0.169 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191990 Ave neighs/atom = 273.99875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.012431789994, Press = 10.3892625249833 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58076.515 -58076.515 -58415.071 -58415.071 327.43891 327.43891 45711.515 45711.515 -1158.7937 -1158.7937 8000 -58065.565 -58065.565 -58410.101 -58410.101 333.22314 333.22314 45723.333 45723.333 -2056.4999 -2056.4999 Loop time of 811.074 on 1 procs for 1000 steps with 8000 atoms Performance: 0.107 ns/day, 225.298 hours/ns, 1.233 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 809.52 | 809.52 | 809.52 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21417 | 0.21417 | 0.21417 | 0.0 | 0.03 Output | 0.00028707 | 0.00028707 | 0.00028707 | 0.0 | 0.00 Modify | 1.1667 | 1.1667 | 1.1667 | 0.0 | 0.14 Other | | 0.173 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191912 Ave neighs/atom = 273.98900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.098470206401, Press = -19.0325626924472 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58065.565 -58065.565 -58410.101 -58410.101 333.22314 333.22314 45723.333 45723.333 -2056.4999 -2056.4999 9000 -58072.887 -58072.887 -58418.454 -58418.454 334.21897 334.21897 45684.353 45684.353 1204.4333 1204.4333 Loop time of 814.224 on 1 procs for 1000 steps with 8000 atoms Performance: 0.106 ns/day, 226.173 hours/ns, 1.228 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 812.67 | 812.67 | 812.67 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21588 | 0.21588 | 0.21588 | 0.0 | 0.03 Output | 0.00022045 | 0.00022045 | 0.00022045 | 0.0 | 0.00 Modify | 1.1637 | 1.1637 | 1.1637 | 0.0 | 0.14 Other | | 0.1777 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19187e+06 ave 2.19187e+06 max 2.19187e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191866 Ave neighs/atom = 273.98325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.015017157867, Press = -2.04648017472445 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58072.887 -58072.887 -58418.454 -58418.454 334.21897 334.21897 45684.353 45684.353 1204.4333 1204.4333 10000 -58072.794 -58072.794 -58419.445 -58419.445 335.26757 335.26757 45701.786 45701.786 -375.65306 -375.65306 Loop time of 841.216 on 1 procs for 1000 steps with 8000 atoms Performance: 0.103 ns/day, 233.671 hours/ns, 1.189 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 | 839.6 | 839.6 | 839.6 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22315 | 0.22315 | 0.22315 | 0.0 | 0.03 Output | 0.00021503 | 0.00021503 | 0.00021503 | 0.0 | 0.00 Modify | 1.211 | 1.211 | 1.211 | 0.0 | 0.14 Other | | 0.1817 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19187e+06 ave 2.19187e+06 max 2.19187e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191872 Ave neighs/atom = 273.98400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.133735155872, Press = 3.54391227857006 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58072.794 -58072.794 -58419.445 -58419.445 335.26757 335.26757 45701.786 45701.786 -375.65306 -375.65306 11000 -58063.949 -58063.949 -58414.06 -58414.06 338.61411 338.61411 45715.683 45715.683 -1227.4792 -1227.4792 Loop time of 789.502 on 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 219.306 hours/ns, 1.267 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 787.99 | 787.99 | 787.99 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20855 | 0.20855 | 0.20855 | 0.0 | 0.03 Output | 0.00044019 | 0.00044019 | 0.00044019 | 0.0 | 0.00 Modify | 1.1345 | 1.1345 | 1.1345 | 0.0 | 0.14 Other | | 0.1726 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191888 Ave neighs/atom = 273.98600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.126629339815, Press = -4.87057058122352 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58063.949 -58063.949 -58414.06 -58414.06 338.61411 338.61411 45715.683 45715.683 -1227.4792 -1227.4792 12000 -58072.869 -58072.869 -58418.33 -58418.33 334.11722 334.11722 45679.825 45679.825 1580.5306 1580.5306 Loop time of 781.421 on 1 procs for 1000 steps with 8000 atoms Performance: 0.111 ns/day, 217.061 hours/ns, 1.280 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 | 779.91 | 779.91 | 779.91 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20878 | 0.20878 | 0.20878 | 0.0 | 0.03 Output | 0.00045503 | 0.00045503 | 0.00045503 | 0.0 | 0.00 Modify | 1.1266 | 1.1266 | 1.1266 | 0.0 | 0.14 Other | | 0.1738 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19190e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191904 Ave neighs/atom = 273.98800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.288403549443, Press = -3.74445630956357 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58072.869 -58072.869 -58418.33 -58418.33 334.11722 334.11722 45679.825 45679.825 1580.5306 1580.5306 13000 -58065.198 -58065.198 -58414.949 -58414.949 338.2666 338.2666 45702.209 45702.209 -140.34123 -140.34123 Loop time of 810.916 on 1 procs for 1000 steps with 8000 atoms Performance: 0.107 ns/day, 225.255 hours/ns, 1.233 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 | 809.36 | 809.36 | 809.36 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21499 | 0.21499 | 0.21499 | 0.0 | 0.03 Output | 0.00026556 | 0.00026556 | 0.00026556 | 0.0 | 0.00 Modify | 1.1584 | 1.1584 | 1.1584 | 0.0 | 0.14 Other | | 0.178 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191914 Ave neighs/atom = 273.98925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.41941721086, Press = 9.56305984076815 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58065.198 -58065.198 -58414.949 -58414.949 338.2666 338.2666 45702.209 45702.209 -140.34123 -140.34123 14000 -58074.575 -58074.575 -58419.235 -58419.235 333.34261 333.34261 45734.342 45734.342 -3440.5602 -3440.5602 Loop time of 807.35 on 1 procs for 1000 steps with 8000 atoms Performance: 0.107 ns/day, 224.264 hours/ns, 1.239 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 | 805.82 | 805.82 | 805.82 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21455 | 0.21455 | 0.21455 | 0.0 | 0.03 Output | 0.00023398 | 0.00023398 | 0.00023398 | 0.0 | 0.00 Modify | 1.1448 | 1.1448 | 1.1448 | 0.0 | 0.14 Other | | 0.1735 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191906 Ave neighs/atom = 273.98825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.34191811722, Press = -6.64912798486091 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58074.575 -58074.575 -58419.235 -58419.235 333.34261 333.34261 45734.342 45734.342 -3440.5602 -3440.5602 15000 -58075.123 -58075.123 -58418.021 -58418.021 331.63888 331.63888 45666.646 45666.646 2707.0083 2707.0083 Loop time of 815.256 on 1 procs for 1000 steps with 8000 atoms Performance: 0.106 ns/day, 226.460 hours/ns, 1.227 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 813.7 | 813.7 | 813.7 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22974 | 0.22974 | 0.22974 | 0.0 | 0.03 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 1.1547 | 1.1547 | 1.1547 | 0.0 | 0.14 Other | | 0.1751 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191890 Ave neighs/atom = 273.98625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.31535945603, Press = -4.68720711522236 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58075.123 -58075.123 -58418.021 -58418.021 331.63888 331.63888 45666.646 45666.646 2707.0083 2707.0083 16000 -58070.458 -58070.458 -58415.695 -58415.695 333.90111 333.90111 45696.946 45696.946 263.30759 263.30759 Loop time of 809.721 on 1 procs for 1000 steps with 8000 atoms Performance: 0.107 ns/day, 224.923 hours/ns, 1.235 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 | 808.19 | 808.19 | 808.19 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21667 | 0.21667 | 0.21667 | 0.0 | 0.03 Output | 0.00021865 | 0.00021865 | 0.00021865 | 0.0 | 0.00 Modify | 1.1461 | 1.1461 | 1.1461 | 0.0 | 0.14 Other | | 0.1725 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191914 Ave neighs/atom = 273.98925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.13352720674, Press = 6.59297783892727 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58070.458 -58070.458 -58415.695 -58415.695 333.90111 333.90111 45696.946 45696.946 263.30759 263.30759 17000 -58075.992 -58075.992 -58416.682 -58416.682 329.50266 329.50266 45722.932 45722.932 -2299.7904 -2299.7904 Loop time of 832.703 on 1 procs for 1000 steps with 8000 atoms Performance: 0.104 ns/day, 231.306 hours/ns, 1.201 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 | 831.11 | 831.11 | 831.11 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22067 | 0.22067 | 0.22067 | 0.0 | 0.03 Output | 0.00023201 | 0.00023201 | 0.00023201 | 0.0 | 0.00 Modify | 1.1892 | 1.1892 | 1.1892 | 0.0 | 0.14 Other | | 0.1787 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191924 Ave neighs/atom = 273.99050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.109799871077, Press = -3.70896245466324 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58075.992 -58075.992 -58416.682 -58416.682 329.50266 329.50266 45722.932 45722.932 -2299.7904 -2299.7904 18000 -58066.545 -58066.545 -58417.208 -58417.208 339.14851 339.14851 45678.051 45678.051 2128.4759 2128.4759 Loop time of 846.766 on 1 procs for 1000 steps with 8000 atoms Performance: 0.102 ns/day, 235.213 hours/ns, 1.181 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 | 845.15 | 845.15 | 845.15 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22322 | 0.22322 | 0.22322 | 0.0 | 0.03 Output | 0.00022026 | 0.00022026 | 0.00022026 | 0.0 | 0.00 Modify | 1.2144 | 1.2144 | 1.2144 | 0.0 | 0.14 Other | | 0.1812 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19190e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191898 Ave neighs/atom = 273.98725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.001921680823, Press = -2.4764460073015 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58066.545 -58066.545 -58417.208 -58417.208 339.14851 339.14851 45678.051 45678.051 2128.4759 2128.4759 19000 -58077.676 -58077.676 -58418.368 -58418.368 329.50431 329.50431 45696.794 45696.794 17.654867 17.654867 Loop time of 816.487 on 1 procs for 1000 steps with 8000 atoms Performance: 0.106 ns/day, 226.802 hours/ns, 1.225 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 | 814.93 | 814.93 | 814.93 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21869 | 0.21869 | 0.21869 | 0.0 | 0.03 Output | 0.00022 | 0.00022 | 0.00022 | 0.0 | 0.00 Modify | 1.1611 | 1.1611 | 1.1611 | 0.0 | 0.14 Other | | 0.174 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191918 Ave neighs/atom = 273.98975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942932068656, Press = 4.57845577787726 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58077.676 -58077.676 -58418.368 -58418.368 329.50431 329.50431 45696.794 45696.794 17.654867 17.654867 20000 -58069.586 -58069.586 -58415.798 -58415.798 334.84385 334.84385 45734.947 45734.947 -3307.3852 -3307.3852 Loop time of 815.955 on 1 procs for 1000 steps with 8000 atoms Performance: 0.106 ns/day, 226.654 hours/ns, 1.226 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 | 814.38 | 814.38 | 814.38 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21699 | 0.21699 | 0.21699 | 0.0 | 0.03 Output | 0.00022145 | 0.00022145 | 0.00022145 | 0.0 | 0.00 Modify | 1.1745 | 1.1745 | 1.1745 | 0.0 | 0.14 Other | | 0.1784 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191916 Ave neighs/atom = 273.98950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.951590765058, Press = -4.08071345910588 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58069.586 -58069.586 -58415.798 -58415.798 334.84385 334.84385 45734.947 45734.947 -3307.3852 -3307.3852 21000 -58071.55 -58071.55 -58417.198 -58417.198 334.29762 334.29762 45658.814 45658.814 3727.0524 3727.0524 Loop time of 700.891 on 1 procs for 1000 steps with 8000 atoms Performance: 0.123 ns/day, 194.692 hours/ns, 1.427 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 | 699.52 | 699.52 | 699.52 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18615 | 0.18615 | 0.18615 | 0.0 | 0.03 Output | 0.00012017 | 0.00012017 | 0.00012017 | 0.0 | 0.00 Modify | 1.0269 | 1.0269 | 1.0269 | 0.0 | 0.15 Other | | 0.1626 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191880 Ave neighs/atom = 273.98500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.994187218857, Press = -3.19706434396463 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58071.55 -58071.55 -58417.198 -58417.198 334.29762 334.29762 45658.814 45658.814 3727.0524 3727.0524 22000 -58076.017 -58076.017 -58417.349 -58417.349 330.12337 330.12337 45695.688 45695.688 137.66349 137.66349 Loop time of 439.578 on 1 procs for 1000 steps with 8000 atoms Performance: 0.197 ns/day, 122.105 hours/ns, 2.275 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 | 438.7 | 438.7 | 438.7 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11612 | 0.11612 | 0.11612 | 0.0 | 0.03 Output | 0.00022156 | 0.00022156 | 0.00022156 | 0.0 | 0.00 Modify | 0.65811 | 0.65811 | 0.65811 | 0.0 | 0.15 Other | | 0.1019 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191912 Ave neighs/atom = 273.98900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.05827366962, Press = 3.70841367021336 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58076.017 -58076.017 -58417.349 -58417.349 330.12337 330.12337 45695.688 45695.688 137.66349 137.66349 23000 -58065.071 -58065.071 -58413.506 -58413.506 336.99255 336.99255 45717.173 45717.173 -1403.2989 -1403.2989 Loop time of 439.987 on 1 procs for 1000 steps with 8000 atoms Performance: 0.196 ns/day, 122.219 hours/ns, 2.273 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 | 439.11 | 439.11 | 439.11 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11571 | 0.11571 | 0.11571 | 0.0 | 0.03 Output | 0.00014491 | 0.00014491 | 0.00014491 | 0.0 | 0.00 Modify | 0.65944 | 0.65944 | 0.65944 | 0.0 | 0.15 Other | | 0.1026 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191886 Ave neighs/atom = 273.98575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.050232163676, Press = -1.44412667912636 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58065.071 -58065.071 -58413.506 -58413.506 336.99255 336.99255 45717.173 45717.173 -1403.2989 -1403.2989 24000 -58072.724 -58072.724 -58414.819 -58414.819 330.86199 330.86199 45687.446 45687.446 1064.6044 1064.6044 Loop time of 449.839 on 1 procs for 1000 steps with 8000 atoms Performance: 0.192 ns/day, 124.955 hours/ns, 2.223 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 | 448.95 | 448.95 | 448.95 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12095 | 0.12095 | 0.12095 | 0.0 | 0.03 Output | 0.00014259 | 0.00014259 | 0.00014259 | 0.0 | 0.00 Modify | 0.66084 | 0.66084 | 0.66084 | 0.0 | 0.15 Other | | 0.106 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19190e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191902 Ave neighs/atom = 273.98775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.003830410723, Press = -0.888410074855786 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58072.724 -58072.724 -58414.819 -58414.819 330.86199 330.86199 45687.446 45687.446 1064.6044 1064.6044 25000 -58068.227 -58068.227 -58411.335 -58411.335 331.84175 331.84175 45698.743 45698.743 263.08156 263.08156 Loop time of 413.785 on 1 procs for 1000 steps with 8000 atoms Performance: 0.209 ns/day, 114.940 hours/ns, 2.417 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 | 412.97 | 412.97 | 412.97 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11036 | 0.11036 | 0.11036 | 0.0 | 0.03 Output | 0.00012707 | 0.00012707 | 0.00012707 | 0.0 | 0.00 Modify | 0.60419 | 0.60419 | 0.60419 | 0.0 | 0.15 Other | | 0.09553 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191912 Ave neighs/atom = 273.98900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.974095930427, Press = 2.16480288668602 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58068.227 -58068.227 -58411.335 -58411.335 331.84175 331.84175 45698.743 45698.743 263.08156 263.08156 26000 -58072.157 -58072.157 -58414.017 -58414.017 330.63429 330.63429 45756.603 45756.603 -5224.4368 -5224.4368 Loop time of 428.658 on 1 procs for 1000 steps with 8000 atoms Performance: 0.202 ns/day, 119.072 hours/ns, 2.333 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 | 427.81 | 427.81 | 427.81 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22254 | 0.22254 | 0.22254 | 0.0 | 0.03 Output | 0.00032835 | 0.00032835 | 0.00032835 | 0.0 | 0.00 Modify | 1.2513 | 1.2513 | 1.2513 | 0.0 | 0.15 Other | | 0.1906 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191940 Ave neighs/atom = 273.99250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.92644145611, Press = -1.08363957292173 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58113.645 -58113.645 -58439.968 -58439.968 315.60749 315.60749 45668.386 45668.386 891.11163 891.11163 27000 -58116.444 -58116.444 -58439.874 -58439.874 312.81 312.81 45688.865 45688.865 -1019.4084 -1019.4084 Loop time of 863.964 on 1 procs for 1000 steps with 8000 atoms Performance: 0.100 ns/day, 239.990 hours/ns, 1.157 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 862.28 | 862.28 | 862.28 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22579 | 0.22579 | 0.22579 | 0.0 | 0.03 Output | 0.00022671 | 0.00022671 | 0.00022671 | 0.0 | 0.00 Modify | 1.2717 | 1.2717 | 1.2717 | 0.0 | 0.15 Other | | 0.1911 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191942 Ave neighs/atom = 273.99275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.914986843968, Press = -0.869111199971566 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58116.444 -58116.444 -58439.874 -58439.874 312.81 312.81 45688.865 45688.865 -1019.4084 -1019.4084 28000 -58112.638 -58112.638 -58437.838 -58437.838 314.52152 314.52152 45668.373 45668.373 1163.5339 1163.5339 Loop time of 845.958 on 1 procs for 1000 steps with 8000 atoms Performance: 0.102 ns/day, 234.988 hours/ns, 1.182 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 | 844.31 | 844.31 | 844.31 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22123 | 0.22123 | 0.22123 | 0.0 | 0.03 Output | 0.00024154 | 0.00024154 | 0.00024154 | 0.0 | 0.00 Modify | 1.2405 | 1.2405 | 1.2405 | 0.0 | 0.15 Other | | 0.186 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191946 Ave neighs/atom = 273.99325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.855352982849, Press = -0.560200564321552 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58112.638 -58112.638 -58437.838 -58437.838 314.52152 314.52152 45668.373 45668.373 1163.5339 1163.5339 29000 -58116.63 -58116.63 -58443.597 -58443.597 316.23011 316.23011 45694.358 45694.358 -1588.6655 -1588.6655 Loop time of 866.534 on 1 procs for 1000 steps with 8000 atoms Performance: 0.100 ns/day, 240.704 hours/ns, 1.154 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 | 864.85 | 864.85 | 864.85 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22537 | 0.22537 | 0.22537 | 0.0 | 0.03 Output | 0.00022884 | 0.00022884 | 0.00022884 | 0.0 | 0.00 Modify | 1.2662 | 1.2662 | 1.2662 | 0.0 | 0.15 Other | | 0.1884 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191958 Ave neighs/atom = 273.99475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862287120224, Press = -1.15735082591274 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58116.63 -58116.63 -58443.597 -58443.597 316.23011 316.23011 45694.358 45694.358 -1588.6655 -1588.6655 30000 -58111.958 -58111.958 -58436.487 -58436.487 313.87234 313.87234 45661.315 45661.315 1748.9913 1748.9913 Loop time of 781.562 on 1 procs for 1000 steps with 8000 atoms Performance: 0.111 ns/day, 217.100 hours/ns, 1.279 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 | 780.03 | 780.03 | 780.03 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20487 | 0.20487 | 0.20487 | 0.0 | 0.03 Output | 0.00022636 | 0.00022636 | 0.00022636 | 0.0 | 0.00 Modify | 1.1528 | 1.1528 | 1.1528 | 0.0 | 0.15 Other | | 0.1761 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191956 Ave neighs/atom = 273.99450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.853476935084, Press = 0.037303344784153 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58111.958 -58111.958 -58436.487 -58436.487 313.87234 313.87234 45661.315 45661.315 1748.9913 1748.9913 31000 -58115.884 -58115.884 -58436.64 -58436.64 310.22403 310.22403 45704.727 45704.727 -2307.8617 -2307.8617 Loop time of 881.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.098 ns/day, 244.945 hours/ns, 1.134 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 880.11 | 880.11 | 880.11 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22765 | 0.22765 | 0.22765 | 0.0 | 0.03 Output | 0.00023043 | 0.00023043 | 0.00023043 | 0.0 | 0.00 Modify | 1.2771 | 1.2771 | 1.2771 | 0.0 | 0.14 Other | | 0.1901 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191964 Ave neighs/atom = 273.99550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.852904727967, Press = -2.08259826048345 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58115.884 -58115.884 -58436.64 -58436.64 310.22403 310.22403 45704.727 45704.727 -2307.8617 -2307.8617 32000 -58117.047 -58117.047 -58433.698 -58433.698 306.25271 306.25271 45654.284 45654.284 2559.8622 2559.8622 Loop time of 846.238 on 1 procs for 1000 steps with 8000 atoms Performance: 0.102 ns/day, 235.066 hours/ns, 1.182 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 844.59 | 844.59 | 844.59 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21892 | 0.21892 | 0.21892 | 0.0 | 0.03 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.00 Modify | 1.2315 | 1.2315 | 1.2315 | 0.0 | 0.15 Other | | 0.1999 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191954 Ave neighs/atom = 273.99425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.852246520318, Press = 1.20015424231926 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58117.047 -58117.047 -58433.698 -58433.698 306.25271 306.25271 45654.284 45654.284 2559.8622 2559.8622 33000 -58109.658 -58109.658 -58435.143 -58435.143 314.7976 314.7976 45705.931 45705.931 -2188.1657 -2188.1657 Loop time of 860.902 on 1 procs for 1000 steps with 8000 atoms Performance: 0.100 ns/day, 239.139 hours/ns, 1.162 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 | 859.23 | 859.23 | 859.23 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22296 | 0.22296 | 0.22296 | 0.0 | 0.03 Output | 0.00024599 | 0.00024599 | 0.00024599 | 0.0 | 0.00 Modify | 1.262 | 1.262 | 1.262 | 0.0 | 0.15 Other | | 0.1891 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191932 Ave neighs/atom = 273.99150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.812871589686, Press = -2.9079740278751 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58109.658 -58109.658 -58435.143 -58435.143 314.7976 314.7976 45705.931 45705.931 -2188.1657 -2188.1657 34000 -58111.808 -58111.808 -58433.913 -58433.913 311.52816 311.52816 45668.443 45668.443 1292.1851 1292.1851 Loop time of 872.397 on 1 procs for 1000 steps with 8000 atoms Performance: 0.099 ns/day, 242.333 hours/ns, 1.146 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 | 870.71 | 870.71 | 870.71 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22604 | 0.22604 | 0.22604 | 0.0 | 0.03 Output | 0.00024409 | 0.00024409 | 0.00024409 | 0.0 | 0.00 Modify | 1.2746 | 1.2746 | 1.2746 | 0.0 | 0.15 Other | | 0.1897 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191942 Ave neighs/atom = 273.99275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.799611113707, Press = 1.23000414309353 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58111.808 -58111.808 -58433.913 -58433.913 311.52816 311.52816 45668.443 45668.443 1292.1851 1292.1851 35000 -58109.242 -58109.242 -58438.705 -58438.705 318.64442 318.64442 45685.344 45685.344 -573.6393 -573.6393 Loop time of 791.803 on 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 219.945 hours/ns, 1.263 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 790.25 | 790.25 | 790.25 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20817 | 0.20817 | 0.20817 | 0.0 | 0.03 Output | 0.00021397 | 0.00021397 | 0.00021397 | 0.0 | 0.00 Modify | 1.1631 | 1.1631 | 1.1631 | 0.0 | 0.15 Other | | 0.1795 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191926 Ave neighs/atom = 273.99075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.772455387474, Press = -1.53256847328795 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58109.242 -58109.242 -58438.705 -58438.705 318.64442 318.64442 45685.344 45685.344 -573.6393 -573.6393 36000 -58115.284 -58115.284 -58437.069 -58437.069 311.21896 311.21896 45680.553 45680.553 -57.20854 -57.20854 Loop time of 821.184 on 1 procs for 1000 steps with 8000 atoms Performance: 0.105 ns/day, 228.107 hours/ns, 1.218 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 819.62 | 819.62 | 819.62 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21604 | 0.21604 | 0.21604 | 0.0 | 0.03 Output | 0.00021508 | 0.00021508 | 0.00021508 | 0.0 | 0.00 Modify | 1.1672 | 1.1672 | 1.1672 | 0.0 | 0.14 Other | | 0.1766 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191936 Ave neighs/atom = 273.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.784786321422, Press = -0.0720530332132289 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58115.284 -58115.284 -58437.069 -58437.069 311.21896 311.21896 45680.553 45680.553 -57.20854 -57.20854 37000 -58105.473 -58105.473 -58430.84 -58430.84 314.68304 314.68304 45678.461 45678.461 554.33784 554.33784 Loop time of 798.874 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 221.910 hours/ns, 1.252 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 | 797.35 | 797.35 | 797.35 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21337 | 0.21337 | 0.21337 | 0.0 | 0.03 Output | 0.0003475 | 0.0003475 | 0.0003475 | 0.0 | 0.00 Modify | 1.1424 | 1.1424 | 1.1424 | 0.0 | 0.14 Other | | 0.1725 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191944 Ave neighs/atom = 273.99300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.806231322163, Press = -1.29281633850715 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58105.473 -58105.473 -58430.84 -58430.84 314.68304 314.68304 45678.461 45678.461 554.33784 554.33784 38000 -58115.994 -58115.994 -58437.556 -58437.556 311.00306 311.00306 45695.488 45695.488 -1406.4705 -1406.4705 Loop time of 797.335 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 221.482 hours/ns, 1.254 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 | 795.8 | 795.8 | 795.8 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21035 | 0.21035 | 0.21035 | 0.0 | 0.03 Output | 0.00021256 | 0.00021256 | 0.00021256 | 0.0 | 0.00 Modify | 1.1484 | 1.1484 | 1.1484 | 0.0 | 0.14 Other | | 0.1772 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191938 Ave neighs/atom = 273.99225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.844912752652, Press = 0.241845509336294 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58115.994 -58115.994 -58437.556 -58437.556 311.00306 311.00306 45695.488 45695.488 -1406.4705 -1406.4705 39000 -58106.706 -58106.706 -58433.646 -58433.646 316.20415 316.20415 45650.894 45650.894 3114.0971 3114.0971 Loop time of 815.125 on 1 procs for 1000 steps with 8000 atoms Performance: 0.106 ns/day, 226.424 hours/ns, 1.227 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 | 813.55 | 813.55 | 813.55 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21274 | 0.21274 | 0.21274 | 0.0 | 0.03 Output | 0.0002139 | 0.0002139 | 0.0002139 | 0.0 | 0.00 Modify | 1.184 | 1.184 | 1.184 | 0.0 | 0.15 Other | | 0.1791 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191932 Ave neighs/atom = 273.99150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.894581329558, Press = -1.63618426928269 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58106.706 -58106.706 -58433.646 -58433.646 316.20415 316.20415 45650.894 45650.894 3114.0971 3114.0971 40000 -58112.961 -58112.961 -58436.828 -58436.828 313.23125 313.23125 45715.792 45715.792 -3286.0825 -3286.0825 Loop time of 820.158 on 1 procs for 1000 steps with 8000 atoms Performance: 0.105 ns/day, 227.822 hours/ns, 1.219 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 | 818.59 | 818.59 | 818.59 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21698 | 0.21698 | 0.21698 | 0.0 | 0.03 Output | 0.00021703 | 0.00021703 | 0.00021703 | 0.0 | 0.00 Modify | 1.1704 | 1.1704 | 1.1704 | 0.0 | 0.14 Other | | 0.1767 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191950 Ave neighs/atom = 273.99375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.908717342653, Press = 0.0068494726697142 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58112.961 -58112.961 -58436.828 -58436.828 313.23125 313.23125 45715.792 45715.792 -3286.0825 -3286.0825 41000 -58109.883 -58109.883 -58440.739 -58440.739 319.99191 319.99191 45652.36 45652.36 2564.7349 2564.7349 Loop time of 767.717 on 1 procs for 1000 steps with 8000 atoms Performance: 0.113 ns/day, 213.255 hours/ns, 1.303 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 | 766.24 | 766.24 | 766.24 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20477 | 0.20477 | 0.20477 | 0.0 | 0.03 Output | 0.00019739 | 0.00019739 | 0.00019739 | 0.0 | 0.00 Modify | 1.1028 | 1.1028 | 1.1028 | 0.0 | 0.14 Other | | 0.1723 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191966 Ave neighs/atom = 273.99575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.950176540469, Press = -0.637210551571524 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58109.883 -58109.883 -58440.739 -58440.739 319.99191 319.99191 45652.36 45652.36 2564.7349 2564.7349 42000 -58118.012 -58118.012 -58436.155 -58436.155 307.69638 307.69638 45691.876 45691.876 -1293.7243 -1293.7243 Loop time of 830.658 on 1 procs for 1000 steps with 8000 atoms Performance: 0.104 ns/day, 230.738 hours/ns, 1.204 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 | 829.07 | 829.07 | 829.07 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21911 | 0.21911 | 0.21911 | 0.0 | 0.03 Output | 0.00021401 | 0.00021401 | 0.00021401 | 0.0 | 0.00 Modify | 1.1876 | 1.1876 | 1.1876 | 0.0 | 0.14 Other | | 0.1771 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191952 Ave neighs/atom = 273.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.945538870822, Press = -0.715630311093268 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58118.012 -58118.012 -58436.155 -58436.155 307.69638 307.69638 45691.876 45691.876 -1293.7243 -1293.7243 43000 -58113.213 -58113.213 -58436.267 -58436.267 312.44565 312.44565 45673.518 45673.518 583.9211 583.9211 Loop time of 816.209 on 1 procs for 1000 steps with 8000 atoms Performance: 0.106 ns/day, 226.725 hours/ns, 1.225 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 | 814.65 | 814.65 | 814.65 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21698 | 0.21698 | 0.21698 | 0.0 | 0.03 Output | 0.0002283 | 0.0002283 | 0.0002283 | 0.0 | 0.00 Modify | 1.1617 | 1.1617 | 1.1617 | 0.0 | 0.14 Other | | 0.1762 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191942 Ave neighs/atom = 273.99275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.933887493661, Press = -0.377078591706882 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58113.213 -58113.213 -58436.267 -58436.267 312.44565 312.44565 45673.518 45673.518 583.9211 583.9211 44000 -58110.768 -58110.768 -58431.431 -58431.431 310.13325 310.13325 45688.365 45688.365 -376.16577 -376.16577 Loop time of 791.148 on 1 procs for 1000 steps with 8000 atoms Performance: 0.109 ns/day, 219.763 hours/ns, 1.264 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 | 789.64 | 789.64 | 789.64 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20916 | 0.20916 | 0.20916 | 0.0 | 0.03 Output | 0.0010098 | 0.0010098 | 0.0010098 | 0.0 | 0.00 Modify | 1.1278 | 1.1278 | 1.1278 | 0.0 | 0.14 Other | | 0.1712 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191918 Ave neighs/atom = 273.98975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.90382690329, Press = -0.856111398820221 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58110.768 -58110.768 -58431.431 -58431.431 310.13325 310.13325 45688.365 45688.365 -376.16577 -376.16577 45000 -58108.818 -58108.818 -58434.353 -58434.353 314.84556 314.84556 45673.498 45673.498 818.92919 818.92919 Loop time of 829.292 on 1 procs for 1000 steps with 8000 atoms Performance: 0.104 ns/day, 230.359 hours/ns, 1.206 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 | 827.71 | 827.71 | 827.71 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21896 | 0.21896 | 0.21896 | 0.0 | 0.03 Output | 0.0002134 | 0.0002134 | 0.0002134 | 0.0 | 0.00 Modify | 1.1875 | 1.1875 | 1.1875 | 0.0 | 0.14 Other | | 0.1796 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191932 Ave neighs/atom = 273.99150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88220580219, Press = -0.107668637770701 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58108.818 -58108.818 -58434.353 -58434.353 314.84556 314.84556 45673.498 45673.498 818.92919 818.92919 46000 -58118.229 -58118.229 -58432.852 -58432.852 304.29217 304.29217 45689.424 45689.424 -801.34171 -801.34171 Loop time of 773.236 on 1 procs for 1000 steps with 8000 atoms Performance: 0.112 ns/day, 214.788 hours/ns, 1.293 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 | 771.75 | 771.75 | 771.75 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20525 | 0.20525 | 0.20525 | 0.0 | 0.03 Output | 0.00021265 | 0.00021265 | 0.00021265 | 0.0 | 0.00 Modify | 1.109 | 1.109 | 1.109 | 0.0 | 0.14 Other | | 0.1697 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191940 Ave neighs/atom = 273.99250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.858485137557, Press = -1.46244801941207 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58118.229 -58118.229 -58432.852 -58432.852 304.29217 304.29217 45689.424 45689.424 -801.34171 -801.34171 47000 -58117.06 -58117.06 -58438.421 -58438.421 310.80808 310.80808 45669.008 45669.008 1030.6992 1030.6992 Loop time of 837.486 on 1 procs for 1000 steps with 8000 atoms Performance: 0.103 ns/day, 232.635 hours/ns, 1.194 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 | 835.88 | 835.88 | 835.88 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22072 | 0.22072 | 0.22072 | 0.0 | 0.03 Output | 0.00023036 | 0.00023036 | 0.00023036 | 0.0 | 0.00 Modify | 1.206 | 1.206 | 1.206 | 0.0 | 0.14 Other | | 0.1805 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191934 Ave neighs/atom = 273.99175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856693150817, Press = 0.599105139254732 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58117.06 -58117.06 -58438.421 -58438.421 310.80808 310.80808 45669.008 45669.008 1030.6992 1030.6992 48000 -58112.335 -58112.335 -58433.004 -58433.004 310.13875 310.13875 45690.125 45690.125 -793.55438 -793.55438 Loop time of 815.554 on 1 procs for 1000 steps with 8000 atoms Performance: 0.106 ns/day, 226.543 hours/ns, 1.226 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 | 814 | 814 | 814 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21544 | 0.21544 | 0.21544 | 0.0 | 0.03 Output | 0.00025223 | 0.00025223 | 0.00025223 | 0.0 | 0.00 Modify | 1.1618 | 1.1618 | 1.1618 | 0.0 | 0.14 Other | | 0.1738 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191946 Ave neighs/atom = 273.99325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862115210365, Press = -1.96119358579539 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58112.335 -58112.335 -58433.004 -58433.004 310.13875 310.13875 45690.125 45690.125 -793.55438 -793.55438 49000 -58112.32 -58112.32 -58434.071 -58434.071 311.18559 311.18559 45674.445 45674.445 582.83693 582.83693 Loop time of 821.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.105 ns/day, 228.106 hours/ns, 1.218 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 | 819.62 | 819.62 | 819.62 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21704 | 0.21704 | 0.21704 | 0.0 | 0.03 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 1.1674 | 1.1674 | 1.1674 | 0.0 | 0.14 Other | | 0.1749 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191930 Ave neighs/atom = 273.99125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.860269595367, Press = 1.70731216826747 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58112.32 -58112.32 -58434.071 -58434.071 311.18559 311.18559 45674.445 45674.445 582.83693 582.83693 50000 -58121.494 -58121.494 -58441.945 -58441.945 309.92882 309.92882 45672.783 45672.783 352.26146 352.26146 Loop time of 852.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.101 ns/day, 236.792 hours/ns, 1.173 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 | 850.82 | 850.82 | 850.82 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22287 | 0.22287 | 0.22287 | 0.0 | 0.03 Output | 0.00022515 | 0.00022515 | 0.00022515 | 0.0 | 0.00 Modify | 1.2283 | 1.2283 | 1.2283 | 0.0 | 0.14 Other | | 0.1819 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191922 Ave neighs/atom = 273.99025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.848283884642, Press = -3.0044173362941 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58121.494 -58121.494 -58441.945 -58441.945 309.92882 309.92882 45672.783 45672.783 352.26146 352.26146 51000 -58107.746 -58107.746 -58434.939 -58434.939 316.44919 316.44919 45688.833 45688.833 -578.98745 -578.98745 Loop time of 842.505 on 1 procs for 1000 steps with 8000 atoms Performance: 0.103 ns/day, 234.029 hours/ns, 1.187 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 | 840.89 | 840.89 | 840.89 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22204 | 0.22204 | 0.22204 | 0.0 | 0.03 Output | 0.00021613 | 0.00021613 | 0.00021613 | 0.0 | 0.00 Modify | 1.2107 | 1.2107 | 1.2107 | 0.0 | 0.14 Other | | 0.18 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191962 Ave neighs/atom = 273.99525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.8444124305, Press = 0.420868045137708 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58107.746 -58107.746 -58434.939 -58434.939 316.44919 316.44919 45688.833 45688.833 -578.98745 -578.98745 52000 -58113.54 -58113.54 -58435.563 -58435.563 311.44844 311.44844 45672.488 45672.488 765.35845 765.35845 Loop time of 808.507 on 1 procs for 1000 steps with 8000 atoms Performance: 0.107 ns/day, 224.585 hours/ns, 1.237 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 | 806.98 | 806.98 | 806.98 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21536 | 0.21536 | 0.21536 | 0.0 | 0.03 Output | 0.00021318 | 0.00021318 | 0.00021318 | 0.0 | 0.00 Modify | 1.1398 | 1.1398 | 1.1398 | 0.0 | 0.14 Other | | 0.1717 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191958 Ave neighs/atom = 273.99475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.865533686549, Press = -1.08471077453931 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58113.54 -58113.54 -58435.563 -58435.563 311.44844 311.44844 45672.488 45672.488 765.35845 765.35845 53000 -58109.868 -58109.868 -58433.456 -58433.456 312.9621 312.9621 45691.903 45691.903 -901.00995 -901.00995 Loop time of 810.964 on 1 procs for 1000 steps with 8000 atoms Performance: 0.107 ns/day, 225.268 hours/ns, 1.233 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 | 809.42 | 809.42 | 809.42 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21677 | 0.21677 | 0.21677 | 0.0 | 0.03 Output | 0.00021449 | 0.00021449 | 0.00021449 | 0.0 | 0.00 Modify | 1.1504 | 1.1504 | 1.1504 | 0.0 | 0.14 Other | | 0.172 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191954 Ave neighs/atom = 273.99425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.884292973209, Press = 0.104035080695183 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58109.868 -58109.868 -58433.456 -58433.456 312.9621 312.9621 45691.903 45691.903 -901.00995 -901.00995 54000 -58117.477 -58117.477 -58439.662 -58439.662 311.60587 311.60587 45653.209 45653.209 2369.7894 2369.7894 Loop time of 808.558 on 1 procs for 1000 steps with 8000 atoms Performance: 0.107 ns/day, 224.599 hours/ns, 1.237 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 | 807.03 | 807.03 | 807.03 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21426 | 0.21426 | 0.21426 | 0.0 | 0.03 Output | 0.00021343 | 0.00021343 | 0.00021343 | 0.0 | 0.00 Modify | 1.1408 | 1.1408 | 1.1408 | 0.0 | 0.14 Other | | 0.1712 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191938 Ave neighs/atom = 273.99225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.878049059829, Press = -1.50312325967654 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58117.477 -58117.477 -58439.662 -58439.662 311.60587 311.60587 45653.209 45653.209 2369.7894 2369.7894 55000 -58111.989 -58111.989 -58436.388 -58436.388 313.74665 313.74665 45727.466 45727.466 -4358.4064 -4358.4064 Loop time of 817.772 on 1 procs for 1000 steps with 8000 atoms Performance: 0.106 ns/day, 227.159 hours/ns, 1.223 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 | 816.22 | 816.22 | 816.22 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21704 | 0.21704 | 0.21704 | 0.0 | 0.03 Output | 0.00022145 | 0.00022145 | 0.00022145 | 0.0 | 0.00 Modify | 1.1575 | 1.1575 | 1.1575 | 0.0 | 0.14 Other | | 0.1737 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191970 Ave neighs/atom = 273.99625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.868056057281, Press = 0.676800289509844 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58111.989 -58111.989 -58436.388 -58436.388 313.74665 313.74665 45727.466 45727.466 -4358.4064 -4358.4064 56000 -58116.803 -58116.803 -58443.304 -58443.304 315.77894 315.77894 45639.159 45639.159 3460.7399 3460.7399 Loop time of 830.538 on 1 procs for 1000 steps with 8000 atoms Performance: 0.104 ns/day, 230.705 hours/ns, 1.204 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 | 828.95 | 828.95 | 828.95 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21963 | 0.21963 | 0.21963 | 0.0 | 0.03 Output | 0.0002566 | 0.0002566 | 0.0002566 | 0.0 | 0.00 Modify | 1.1866 | 1.1866 | 1.1866 | 0.0 | 0.14 Other | | 0.177 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19190e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191904 Ave neighs/atom = 273.98800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.838201631349, Press = -0.695494365871905 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58116.803 -58116.803 -58443.304 -58443.304 315.77894 315.77894 45639.159 45639.159 3460.7399 3460.7399 57000 -58115.947 -58115.947 -58436.803 -58436.803 310.31967 310.31967 45708.734 45708.734 -2875.2642 -2875.2642 Loop time of 824.193 on 1 procs for 1000 steps with 8000 atoms Performance: 0.105 ns/day, 228.942 hours/ns, 1.213 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 | 822.62 | 822.62 | 822.62 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21828 | 0.21828 | 0.21828 | 0.0 | 0.03 Output | 0.0002402 | 0.0002402 | 0.0002402 | 0.0 | 0.00 Modify | 1.1745 | 1.1745 | 1.1745 | 0.0 | 0.14 Other | | 0.1764 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191966 Ave neighs/atom = 273.99575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842408452384, Press = -0.459999297599723 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58115.947 -58115.947 -58436.803 -58436.803 310.31967 310.31967 45708.734 45708.734 -2875.2642 -2875.2642 58000 -58111.081 -58111.081 -58439.278 -58439.278 317.42016 317.42016 45654.918 45654.918 2265.3766 2265.3766 Loop time of 829.865 on 1 procs for 1000 steps with 8000 atoms Performance: 0.104 ns/day, 230.518 hours/ns, 1.205 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 | 828.28 | 828.28 | 828.28 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21994 | 0.21994 | 0.21994 | 0.0 | 0.03 Output | 0.00021534 | 0.00021534 | 0.00021534 | 0.0 | 0.00 Modify | 1.1843 | 1.1843 | 1.1843 | 0.0 | 0.14 Other | | 0.1766 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191952 Ave neighs/atom = 273.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.848624864899, Press = -0.0316970857224348 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58111.081 -58111.081 -58439.278 -58439.278 317.42016 317.42016 45654.918 45654.918 2265.3766 2265.3766 59000 -58110.391 -58110.391 -58435.452 -58435.452 314.38658 314.38658 45702.19 45702.19 -1915.6994 -1915.6994 Loop time of 809.521 on 1 procs for 1000 steps with 8000 atoms Performance: 0.107 ns/day, 224.867 hours/ns, 1.235 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 | 807.98 | 807.98 | 807.98 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21633 | 0.21633 | 0.21633 | 0.0 | 0.03 Output | 0.00022441 | 0.00022441 | 0.00022441 | 0.0 | 0.00 Modify | 1.1473 | 1.1473 | 1.1473 | 0.0 | 0.14 Other | | 0.1722 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191944 Ave neighs/atom = 273.99300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.846654536552, Press = -1.00249246841574 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58110.391 -58110.391 -58435.452 -58435.452 314.38658 314.38658 45702.19 45702.19 -1915.6994 -1915.6994 60000 -58120.356 -58120.356 -58444.362 -58444.362 313.36648 313.36648 45663.324 45663.324 1120.0981 1120.0981 Loop time of 548.944 on 1 procs for 1000 steps with 8000 atoms Performance: 0.157 ns/day, 152.484 hours/ns, 1.822 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 | 547.86 | 547.86 | 547.86 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14822 | 0.14822 | 0.14822 | 0.0 | 0.03 Output | 0.00015607 | 0.00015607 | 0.00015607 | 0.0 | 0.00 Modify | 0.80952 | 0.80952 | 0.80952 | 0.0 | 0.15 Other | | 0.1281 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191916 Ave neighs/atom = 273.98950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.835169332054, Press = 0.294756160283985 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58120.356 -58120.356 -58444.362 -58444.362 313.36648 313.36648 45663.324 45663.324 1120.0981 1120.0981 61000 -58110.811 -58110.811 -58432.77 -58432.77 311.38694 311.38694 45688.702 45688.702 -694.91067 -694.91067 Loop time of 831.356 on 1 procs for 1000 steps with 8000 atoms Performance: 0.104 ns/day, 230.932 hours/ns, 1.203 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 | 829.74 | 829.74 | 829.74 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21816 | 0.21816 | 0.21816 | 0.0 | 0.03 Output | 0.0002257 | 0.0002257 | 0.0002257 | 0.0 | 0.00 Modify | 1.2177 | 1.2177 | 1.2177 | 0.0 | 0.15 Other | | 0.1829 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191928 Ave neighs/atom = 273.99100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.826229038852, Press = -1.18595238379188 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58110.811 -58110.811 -58432.77 -58432.77 311.38694 311.38694 45688.702 45688.702 -694.91067 -694.91067 62000 -58108.899 -58108.899 -58434.183 -58434.183 314.60298 314.60298 45677.339 45677.339 391.7721 391.7721 Loop time of 848.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.102 ns/day, 235.608 hours/ns, 1.179 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 | 846.57 | 846.57 | 846.57 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22187 | 0.22187 | 0.22187 | 0.0 | 0.03 Output | 0.00022998 | 0.00022998 | 0.00022998 | 0.0 | 0.00 Modify | 1.2187 | 1.2187 | 1.2187 | 0.0 | 0.14 Other | | 0.1786 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191920 Ave neighs/atom = 273.99000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.81162861842, Press = 0.801164967354838 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58108.899 -58108.899 -58434.183 -58434.183 314.60298 314.60298 45677.339 45677.339 391.7721 391.7721 63000 -58114.386 -58114.386 -58436.758 -58436.758 311.7866 311.7866 45679.296 45679.296 121.62005 121.62005 Loop time of 809.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.107 ns/day, 224.875 hours/ns, 1.235 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 | 808.02 | 808.02 | 808.02 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21456 | 0.21456 | 0.21456 | 0.0 | 0.03 Output | 0.00023481 | 0.00023481 | 0.00023481 | 0.0 | 0.00 Modify | 1.1499 | 1.1499 | 1.1499 | 0.0 | 0.14 Other | | 0.1692 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191940 Ave neighs/atom = 273.99250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.828992679062, Press = -2.16741127249671 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58114.386 -58114.386 -58436.758 -58436.758 311.7866 311.7866 45679.296 45679.296 121.62005 121.62005 64000 -58108.92 -58108.92 -58432.002 -58432.002 312.47273 312.47273 45695.045 45695.045 -1052.1627 -1052.1627 Loop time of 843.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.102 ns/day, 234.250 hours/ns, 1.186 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 | 841.69 | 841.69 | 841.69 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22112 | 0.22112 | 0.22112 | 0.0 | 0.03 Output | 0.00022489 | 0.00022489 | 0.00022489 | 0.0 | 0.00 Modify | 1.2138 | 1.2138 | 1.2138 | 0.0 | 0.14 Other | | 0.1778 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191940 Ave neighs/atom = 273.99250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.858352514223, Press = 1.32117545395011 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58108.92 -58108.92 -58432.002 -58432.002 312.47273 312.47273 45695.045 45695.045 -1052.1627 -1052.1627 65000 -58116.076 -58116.076 -58440.485 -58440.485 313.75705 313.75705 45670.978 45670.978 769.14131 769.14131 Loop time of 824.124 on 1 procs for 1000 steps with 8000 atoms Performance: 0.105 ns/day, 228.923 hours/ns, 1.213 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 | 822.56 | 822.56 | 822.56 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21711 | 0.21711 | 0.21711 | 0.0 | 0.03 Output | 0.00021469 | 0.00021469 | 0.00021469 | 0.0 | 0.00 Modify | 1.1751 | 1.1751 | 1.1751 | 0.0 | 0.14 Other | | 0.1726 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191928 Ave neighs/atom = 273.99100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.883672574326, Press = -1.02519880936166 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -58116.076 -58116.076 -58440.485 -58440.485 313.75705 313.75705 45670.978 45670.978 769.14131 769.14131 66000 -58103.191 -58103.191 -58429.96 -58429.96 316.03961 316.03961 45694.421 45694.421 -727.45685 -727.45685 Loop time of 831.176 on 1 procs for 1000 steps with 8000 atoms Performance: 0.104 ns/day, 230.882 hours/ns, 1.203 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 | 829.59 | 829.59 | 829.59 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21838 | 0.21838 | 0.21838 | 0.0 | 0.03 Output | 0.0002391 | 0.0002391 | 0.0002391 | 0.0 | 0.00 Modify | 1.1902 | 1.1902 | 1.1902 | 0.0 | 0.14 Other | | 0.1749 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191954 Ave neighs/atom = 273.99425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.901620642213, Press = 0.0402187530114365 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -58103.191 -58103.191 -58429.96 -58429.96 316.03961 316.03961 45694.421 45694.421 -727.45685 -727.45685 67000 -58111.185 -58111.185 -58432.542 -58432.542 310.80432 310.80432 45670.8 45670.8 1064.4299 1064.4299 Loop time of 864.148 on 1 procs for 1000 steps with 8000 atoms Performance: 0.100 ns/day, 240.041 hours/ns, 1.157 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 862.49 | 862.49 | 862.49 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22534 | 0.22534 | 0.22534 | 0.0 | 0.03 Output | 0.00022445 | 0.00022445 | 0.00022445 | 0.0 | 0.00 Modify | 1.2505 | 1.2505 | 1.2505 | 0.0 | 0.14 Other | | 0.1827 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191946 Ave neighs/atom = 273.99325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.915858474156, Press = -0.621709408951784 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -58111.185 -58111.185 -58432.542 -58432.542 310.80432 310.80432 45670.8 45670.8 1064.4299 1064.4299 68000 -58112.652 -58112.652 -58432.406 -58432.406 309.25465 309.25465 45705.548 45705.548 -2135.6181 -2135.6181 Loop time of 835.066 on 1 procs for 1000 steps with 8000 atoms Performance: 0.103 ns/day, 231.963 hours/ns, 1.198 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 | 833.47 | 833.47 | 833.47 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21997 | 0.21997 | 0.21997 | 0.0 | 0.03 Output | 0.00021681 | 0.00021681 | 0.00021681 | 0.0 | 0.00 Modify | 1.1957 | 1.1957 | 1.1957 | 0.0 | 0.14 Other | | 0.1747 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191952 Ave neighs/atom = 273.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925133265614, Press = 0.0120023350365883 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -58112.652 -58112.652 -58432.406 -58432.406 309.25465 309.25465 45705.548 45705.548 -2135.6181 -2135.6181 69000 -58108.49 -58108.49 -58433.235 -58433.235 314.08107 314.08107 45639.766 45639.766 4108.0908 4108.0908 Loop time of 837.325 on 1 procs for 1000 steps with 8000 atoms Performance: 0.103 ns/day, 232.590 hours/ns, 1.194 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 | 835.73 | 835.73 | 835.73 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22029 | 0.22029 | 0.22029 | 0.0 | 0.03 Output | 0.00023832 | 0.00023832 | 0.00023832 | 0.0 | 0.00 Modify | 1.1992 | 1.1992 | 1.1992 | 0.0 | 0.14 Other | | 0.1759 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191938 Ave neighs/atom = 273.99225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931046196095, Press = -0.594949933273873 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -58108.49 -58108.49 -58433.235 -58433.235 314.08107 314.08107 45639.766 45639.766 4108.0908 4108.0908 70000 -58104.407 -58104.407 -58431.896 -58431.896 316.7352 316.7352 45724.17 45724.17 -3697.8315 -3697.8315 Loop time of 830.247 on 1 procs for 1000 steps with 8000 atoms Performance: 0.104 ns/day, 230.624 hours/ns, 1.204 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 | 828.64 | 828.64 | 828.64 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21657 | 0.21657 | 0.21657 | 0.0 | 0.03 Output | 0.00021523 | 0.00021523 | 0.00021523 | 0.0 | 0.00 Modify | 1.2065 | 1.2065 | 1.2065 | 0.0 | 0.15 Other | | 0.1791 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191970 Ave neighs/atom = 273.99625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.942126295647, Press = -0.328150664058878 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -58104.407 -58104.407 -58431.896 -58431.896 316.7352 316.7352 45724.17 45724.17 -3697.8315 -3697.8315 71000 -58116.807 -58116.807 -58438.586 -58438.586 311.2127 311.2127 45649.493 45649.493 2718.0176 2718.0176 Loop time of 833.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.104 ns/day, 231.558 hours/ns, 1.200 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 | 832.02 | 832.02 | 832.02 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2189 | 0.2189 | 0.2189 | 0.0 | 0.03 Output | 0.00021404 | 0.00021404 | 0.00021404 | 0.0 | 0.00 Modify | 1.1955 | 1.1955 | 1.1955 | 0.0 | 0.14 Other | | 0.1753 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191918 Ave neighs/atom = 273.98975 Neighbor list builds = 0 Dangerous builds = 0 45680.4973628079 LAMMPS calculation completed 835 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -58068.423 -58068.423 -58415.748 -58415.748 335.9197 335.9197 45706.093 45706.093 -563.60123 -563.60123 72000 -58076.497 -58076.497 -58419.6 -58419.6 331.83629 331.83629 45693.68 45693.68 214.80134 214.80134 Loop time of 823.084 on 1 procs for 1000 steps with 8000 atoms Performance: 0.105 ns/day, 228.634 hours/ns, 1.215 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 | 821.52 | 821.52 | 821.52 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22029 | 0.22029 | 0.22029 | 0.0 | 0.03 Output | 0.00022494 | 0.00022494 | 0.00022494 | 0.0 | 0.00 Modify | 1.17 | 1.17 | 1.17 | 0.0 | 0.14 Other | | 0.1707 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191890 Ave neighs/atom = 273.98625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89019022907, Press = -0.0655485614685487 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -58076.497 -58076.497 -58419.6 -58419.6 331.83629 331.83629 45693.68 45693.68 214.80134 214.80134 73000 -58066.751 -58066.751 -58413.412 -58413.412 335.27708 335.27708 45702.237 45702.237 -7.6794003 -7.6794003 Loop time of 816.904 on 1 procs for 1000 steps with 8000 atoms Performance: 0.106 ns/day, 226.918 hours/ns, 1.224 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 | 815.36 | 815.36 | 815.36 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21985 | 0.21985 | 0.21985 | 0.0 | 0.03 Output | 0.00022081 | 0.00022081 | 0.00022081 | 0.0 | 0.00 Modify | 1.1586 | 1.1586 | 1.1586 | 0.0 | 0.14 Other | | 0.1693 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191912 Ave neighs/atom = 273.98900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.895683481274, Press = 0.215077289236263 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -58066.751 -58066.751 -58413.412 -58413.412 335.27708 335.27708 45702.237 45702.237 -7.6794003 -7.6794003 74000 -58073.479 -58073.479 -58417.493 -58417.493 332.71758 332.71758 45703.123 45703.123 -452.9836 -452.9836 Loop time of 832.776 on 1 procs for 1000 steps with 8000 atoms Performance: 0.104 ns/day, 231.327 hours/ns, 1.201 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 | 831.19 | 831.19 | 831.19 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22204 | 0.22204 | 0.22204 | 0.0 | 0.03 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.00 Modify | 1.1907 | 1.1907 | 1.1907 | 0.0 | 0.14 Other | | 0.1737 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191884 Ave neighs/atom = 273.98550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913464805715, Press = -0.151361137391124 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -58073.479 -58073.479 -58417.493 -58417.493 332.71758 332.71758 45703.123 45703.123 -452.9836 -452.9836 75000 -58060.233 -58060.233 -58413.824 -58413.824 341.97992 341.97992 45693.122 45693.122 976.30076 976.30076 Loop time of 806.441 on 1 procs for 1000 steps with 8000 atoms Performance: 0.107 ns/day, 224.011 hours/ns, 1.240 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 | 804.92 | 804.92 | 804.92 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21679 | 0.21679 | 0.21679 | 0.0 | 0.03 Output | 0.00030549 | 0.00030549 | 0.00030549 | 0.0 | 0.00 Modify | 1.1414 | 1.1414 | 1.1414 | 0.0 | 0.14 Other | | 0.1677 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191914 Ave neighs/atom = 273.98925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.924348845998, Press = 0.0314254754009661 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -58060.233 -58060.233 -58413.824 -58413.824 341.97992 341.97992 45693.122 45693.122 976.30076 976.30076 76000 -58073.35 -58073.35 -58418.508 -58418.508 333.82435 333.82435 45707.146 45707.146 -774.46927 -774.46927 Loop time of 769.432 on 1 procs for 1000 steps with 8000 atoms Performance: 0.112 ns/day, 213.731 hours/ns, 1.300 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 | 767.96 | 767.96 | 767.96 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20731 | 0.20731 | 0.20731 | 0.0 | 0.03 Output | 0.00022534 | 0.00022534 | 0.00022534 | 0.0 | 0.00 Modify | 1.099 | 1.099 | 1.099 | 0.0 | 0.14 Other | | 0.1667 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191928 Ave neighs/atom = 273.99100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94367727352, Press = 0.563315580402173 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -58073.35 -58073.35 -58418.508 -58418.508 333.82435 333.82435 45707.146 45707.146 -774.46927 -774.46927 77000 -58064.734 -58064.734 -58415.539 -58415.539 339.2851 339.2851 45717.949 45717.949 -1445.1107 -1445.1107 Loop time of 809.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.107 ns/day, 224.803 hours/ns, 1.236 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 | 807.77 | 807.77 | 807.77 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21735 | 0.21735 | 0.21735 | 0.0 | 0.03 Output | 0.00022405 | 0.00022405 | 0.00022405 | 0.0 | 0.00 Modify | 1.1366 | 1.1366 | 1.1366 | 0.0 | 0.14 Other | | 0.1668 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191936 Ave neighs/atom = 273.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.964314122716, Press = -0.924391074531283 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -58064.734 -58064.734 -58415.539 -58415.539 339.2851 339.2851 45717.949 45717.949 -1445.1107 -1445.1107 78000 -58068.144 -58068.144 -58416.227 -58416.227 336.6524 336.6524 45659.904 45659.904 3677.7341 3677.7341 Loop time of 864.659 on 1 procs for 1000 steps with 8000 atoms Performance: 0.100 ns/day, 240.183 hours/ns, 1.157 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 863 | 863 | 863 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22746 | 0.22746 | 0.22746 | 0.0 | 0.03 Output | 0.00025175 | 0.00025175 | 0.00025175 | 0.0 | 0.00 Modify | 1.2496 | 1.2496 | 1.2496 | 0.0 | 0.14 Other | | 0.1822 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19190e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191900 Ave neighs/atom = 273.98750 Neighbor list builds = 0 Dangerous builds = 0 45699.9671939144 LAMMPS calculation completed