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 = 5.5804867 5.5804867 5.5804867 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (55.804867 55.804867 55.804867) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (55.804867 55.804867 55.804867) create_atoms CPU = 0.007 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 173786.579609503 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_708495328010_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7198.1292 -7198.1292 -7360 -7360 313.15 313.15 173786.58 173786.58 994.88013 994.88013 1000 -7048.0713 -7048.0713 -7214.6045 -7214.6045 322.16972 322.16972 178353.12 178353.12 -255.47115 -255.47115 Loop time of 210.508 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.474 hours/ns, 4.750 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 | 209.29 | 209.29 | 209.29 | 0.0 | 99.42 Neigh | 0.28467 | 0.28467 | 0.28467 | 0.0 | 0.14 Comm | 0.12049 | 0.12049 | 0.12049 | 0.0 | 0.06 Output | 0.00022536 | 0.00022536 | 0.00022536 | 0.0 | 0.00 Modify | 0.71463 | 0.71463 | 0.71463 | 0.0 | 0.34 Other | | 0.09303 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 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: 195040.0 ave 195040 max 195040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195040 Ave neighs/atom = 48.760000 Neighbor list builds = 8 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7048.0713 -7048.0713 -7214.6045 -7214.6045 322.16972 322.16972 178353.12 178353.12 -255.47115 -255.47115 2000 -7050.8347 -7050.8347 -7209.6261 -7209.6261 307.19281 307.19281 178138.22 178138.22 -19.835309 -19.835309 Loop time of 225.009 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.503 hours/ns, 4.444 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.67 | 223.67 | 223.67 | 0.0 | 99.40 Neigh | 0.33102 | 0.33102 | 0.33102 | 0.0 | 0.15 Comm | 0.12436 | 0.12436 | 0.12436 | 0.0 | 0.06 Output | 0.00022188 | 0.00022188 | 0.00022188 | 0.0 | 0.00 Modify | 0.78549 | 0.78549 | 0.78549 | 0.0 | 0.35 Other | | 0.09941 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 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: 195686.0 ave 195686 max 195686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195686 Ave neighs/atom = 48.921500 Neighbor list builds = 9 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7050.8347 -7050.8347 -7209.6261 -7209.6261 307.19281 307.19281 178138.22 178138.22 -19.835309 -19.835309 3000 -7057.7265 -7057.7265 -7212.7393 -7212.7393 299.88281 299.88281 177871.48 177871.48 179.49079 179.49079 Loop time of 213.915 on 1 procs for 1000 steps with 4000 atoms Performance: 0.404 ns/day, 59.421 hours/ns, 4.675 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 | 212.65 | 212.65 | 212.65 | 0.0 | 99.41 Neigh | 0.32209 | 0.32209 | 0.32209 | 0.0 | 0.15 Comm | 0.11805 | 0.11805 | 0.11805 | 0.0 | 0.06 Output | 0.00021518 | 0.00021518 | 0.00021518 | 0.0 | 0.00 Modify | 0.72941 | 0.72941 | 0.72941 | 0.0 | 0.34 Other | | 0.0967 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 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: 196030.0 ave 196030 max 196030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196030 Ave neighs/atom = 49.007500 Neighbor list builds = 9 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7057.7265 -7057.7265 -7212.7393 -7212.7393 299.88281 299.88281 177871.48 177871.48 179.49079 179.49079 4000 -7044.9643 -7044.9643 -7211.0757 -7211.0757 321.35394 321.35394 178202.46 178202.46 -53.277059 -53.277059 Loop time of 194.649 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.069 hours/ns, 5.137 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 | 193.55 | 193.55 | 193.55 | 0.0 | 99.43 Neigh | 0.27179 | 0.27179 | 0.27179 | 0.0 | 0.14 Comm | 0.10805 | 0.10805 | 0.10805 | 0.0 | 0.06 Output | 0.00021431 | 0.00021431 | 0.00021431 | 0.0 | 0.00 Modify | 0.63008 | 0.63008 | 0.63008 | 0.0 | 0.32 Other | | 0.09195 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 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: 195570.0 ave 195570 max 195570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195570 Ave neighs/atom = 48.892500 Neighbor list builds = 8 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7044.9643 -7044.9643 -7211.0757 -7211.0757 321.35394 321.35394 178202.46 178202.46 -53.277059 -53.277059 5000 -7054.1359 -7054.1359 -7221.1719 -7221.1719 323.14246 323.14246 177945.55 177945.55 -10.604505 -10.604505 Loop time of 194.596 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.054 hours/ns, 5.139 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 | 193.46 | 193.46 | 193.46 | 0.0 | 99.41 Neigh | 0.30595 | 0.30595 | 0.30595 | 0.0 | 0.16 Comm | 0.10888 | 0.10888 | 0.10888 | 0.0 | 0.06 Output | 0.00017827 | 0.00017827 | 0.00017827 | 0.0 | 0.00 Modify | 0.63274 | 0.63274 | 0.63274 | 0.0 | 0.33 Other | | 0.09198 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195902.0 ave 195902 max 195902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195902 Ave neighs/atom = 48.975500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 311.397161693988, Press = 41.0759922226218 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7054.1359 -7054.1359 -7221.1719 -7221.1719 323.14246 323.14246 177945.55 177945.55 -10.604505 -10.604505 6000 -7048.1403 -7048.1403 -7212.9155 -7212.9155 318.76875 318.76875 178287.76 178287.76 -198.4757 -198.4757 Loop time of 194.477 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.021 hours/ns, 5.142 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 | 193.32 | 193.32 | 193.32 | 0.0 | 99.40 Neigh | 0.30557 | 0.30557 | 0.30557 | 0.0 | 0.16 Comm | 0.10863 | 0.10863 | 0.10863 | 0.0 | 0.06 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.653 | 0.653 | 0.653 | 0.0 | 0.34 Other | | 0.09118 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 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: 195242.0 ave 195242 max 195242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195242 Ave neighs/atom = 48.810500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.741944128377, Press = -0.787920698548126 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7048.1403 -7048.1403 -7212.9155 -7212.9155 318.76875 318.76875 178287.76 178287.76 -198.4757 -198.4757 7000 -7052.0633 -7052.0633 -7212.9329 -7212.9329 311.21311 311.21311 177975.92 177975.92 64.150149 64.150149 Loop time of 194.688 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.080 hours/ns, 5.136 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 | 193.53 | 193.53 | 193.53 | 0.0 | 99.40 Neigh | 0.30577 | 0.30577 | 0.30577 | 0.0 | 0.16 Comm | 0.10982 | 0.10982 | 0.10982 | 0.0 | 0.06 Output | 0.0001767 | 0.0001767 | 0.0001767 | 0.0 | 0.00 Modify | 0.65402 | 0.65402 | 0.65402 | 0.0 | 0.34 Other | | 0.09085 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814.00 ave 3814 max 3814 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: 196244.0 ave 196244 max 196244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196244 Ave neighs/atom = 49.061000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.903952446731, Press = 9.51283319353889 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7052.0633 -7052.0633 -7212.9329 -7212.9329 311.21311 311.21311 177975.92 177975.92 64.150149 64.150149 8000 -7048.02 -7048.02 -7213.1271 -7213.1271 319.41084 319.41084 177652.41 177652.41 422.18553 422.18553 Loop time of 194.952 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.153 hours/ns, 5.129 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 | 193.76 | 193.76 | 193.76 | 0.0 | 99.39 Neigh | 0.33998 | 0.33998 | 0.33998 | 0.0 | 0.17 Comm | 0.10978 | 0.10978 | 0.10978 | 0.0 | 0.06 Output | 0.0001803 | 0.0001803 | 0.0001803 | 0.0 | 0.00 Modify | 0.65397 | 0.65397 | 0.65397 | 0.0 | 0.34 Other | | 0.0911 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 195916.0 ave 195916 max 195916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195916 Ave neighs/atom = 48.979000 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.255278973209, Press = -2.11507814214597 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7048.02 -7048.02 -7213.1271 -7213.1271 319.41084 319.41084 177652.41 177652.41 422.18553 422.18553 9000 -7052.8912 -7052.8912 -7215.0299 -7215.0299 313.66849 313.66849 178345.4 178345.4 -324.09343 -324.09343 Loop time of 194.712 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.087 hours/ns, 5.136 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 | 193.55 | 193.55 | 193.55 | 0.0 | 99.40 Neigh | 0.30522 | 0.30522 | 0.30522 | 0.0 | 0.16 Comm | 0.10942 | 0.10942 | 0.10942 | 0.0 | 0.06 Output | 0.00022262 | 0.00022262 | 0.00022262 | 0.0 | 0.00 Modify | 0.65327 | 0.65327 | 0.65327 | 0.0 | 0.34 Other | | 0.09139 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818.00 ave 3818 max 3818 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: 195606.0 ave 195606 max 195606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195606 Ave neighs/atom = 48.901500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.791212548803, Press = -0.0178208133383103 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7052.8912 -7052.8912 -7215.0299 -7215.0299 313.66849 313.66849 178345.4 178345.4 -324.09343 -324.09343 10000 -7059.5813 -7059.5813 -7218.6189 -7218.6189 307.66907 307.66907 177870.76 177870.76 64.405156 64.405156 Loop time of 194.953 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.154 hours/ns, 5.129 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 | 193.79 | 193.79 | 193.79 | 0.0 | 99.40 Neigh | 0.30583 | 0.30583 | 0.30583 | 0.0 | 0.16 Comm | 0.10872 | 0.10872 | 0.10872 | 0.0 | 0.06 Output | 0.00017518 | 0.00017518 | 0.00017518 | 0.0 | 0.00 Modify | 0.65303 | 0.65303 | 0.65303 | 0.0 | 0.33 Other | | 0.09225 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195946.0 ave 195946 max 195946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195946 Ave neighs/atom = 48.986500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.772247181625, Press = 2.22057901219419 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7059.5813 -7059.5813 -7218.6189 -7218.6189 307.66907 307.66907 177870.76 177870.76 64.405156 64.405156 11000 -7049.7842 -7049.7842 -7214.9885 -7214.9885 319.59892 319.59892 178020.75 178020.75 24.963951 24.963951 Loop time of 194.854 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.126 hours/ns, 5.132 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 | 193.73 | 193.73 | 193.73 | 0.0 | 99.42 Neigh | 0.27161 | 0.27161 | 0.27161 | 0.0 | 0.14 Comm | 0.10828 | 0.10828 | 0.10828 | 0.0 | 0.06 Output | 0.00017397 | 0.00017397 | 0.00017397 | 0.0 | 0.00 Modify | 0.65354 | 0.65354 | 0.65354 | 0.0 | 0.34 Other | | 0.09155 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814.00 ave 3814 max 3814 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: 195510.0 ave 195510 max 195510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195510 Ave neighs/atom = 48.877500 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.621691284484, Press = 0.237434161437484 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7049.7842 -7049.7842 -7214.9885 -7214.9885 319.59892 319.59892 178020.75 178020.75 24.963951 24.963951 12000 -7050.22 -7050.22 -7213.7637 -7213.7637 316.38644 316.38644 178123.52 178123.52 -71.390439 -71.390439 Loop time of 194.729 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.091 hours/ns, 5.135 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 | 193.57 | 193.57 | 193.57 | 0.0 | 99.40 Neigh | 0.30548 | 0.30548 | 0.30548 | 0.0 | 0.16 Comm | 0.10867 | 0.10867 | 0.10867 | 0.0 | 0.06 Output | 0.00017674 | 0.00017674 | 0.00017674 | 0.0 | 0.00 Modify | 0.65497 | 0.65497 | 0.65497 | 0.0 | 0.34 Other | | 0.09123 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 195604.0 ave 195604 max 195604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195604 Ave neighs/atom = 48.901000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.828984920759, Press = 0.601767261660446 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7050.22 -7050.22 -7213.7637 -7213.7637 316.38644 316.38644 178123.52 178123.52 -71.390439 -71.390439 13000 -7053.0683 -7053.0683 -7214.7948 -7214.7948 312.87076 312.87076 178128.39 178128.39 -74.536433 -74.536433 Loop time of 194.658 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.072 hours/ns, 5.137 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 | 193.5 | 193.5 | 193.5 | 0.0 | 99.40 Neigh | 0.3055 | 0.3055 | 0.3055 | 0.0 | 0.16 Comm | 0.1094 | 0.1094 | 0.1094 | 0.0 | 0.06 Output | 0.00017869 | 0.00017869 | 0.00017869 | 0.0 | 0.00 Modify | 0.65401 | 0.65401 | 0.65401 | 0.0 | 0.34 Other | | 0.09179 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820.00 ave 3820 max 3820 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: 195722.0 ave 195722 max 195722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195722 Ave neighs/atom = 48.930500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.61383622036, Press = 0.17676282074953 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7053.0683 -7053.0683 -7214.7948 -7214.7948 312.87076 312.87076 178128.39 178128.39 -74.536433 -74.536433 14000 -7048.2569 -7048.2569 -7213.2476 -7213.2476 319.18556 319.18556 178314.44 178314.44 -224.70681 -224.70681 Loop time of 200.071 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.575 hours/ns, 4.998 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 | 198.88 | 198.88 | 198.88 | 0.0 | 99.40 Neigh | 0.30973 | 0.30973 | 0.30973 | 0.0 | 0.15 Comm | 0.11227 | 0.11227 | 0.11227 | 0.0 | 0.06 Output | 0.00017576 | 0.00017576 | 0.00017576 | 0.0 | 0.00 Modify | 0.68062 | 0.68062 | 0.68062 | 0.0 | 0.34 Other | | 0.09173 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 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: 195638.0 ave 195638 max 195638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195638 Ave neighs/atom = 48.909500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.551852526761, Press = 1.14490156556226 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7048.2569 -7048.2569 -7213.2476 -7213.2476 319.18556 319.18556 178314.44 178314.44 -224.70681 -224.70681 15000 -7054.4365 -7054.4365 -7215.1477 -7215.1477 310.9067 310.9067 177769.86 177769.86 224.94127 224.94127 Loop time of 206.429 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.341 hours/ns, 4.844 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 | 205.18 | 205.18 | 205.18 | 0.0 | 99.39 Neigh | 0.32274 | 0.32274 | 0.32274 | 0.0 | 0.16 Comm | 0.11727 | 0.11727 | 0.11727 | 0.0 | 0.06 Output | 0.00022434 | 0.00022434 | 0.00022434 | 0.0 | 0.00 Modify | 0.71603 | 0.71603 | 0.71603 | 0.0 | 0.35 Other | | 0.09352 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 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: 196236.0 ave 196236 max 196236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196236 Ave neighs/atom = 49.059000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.476098139993, Press = 1.12988888996551 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7054.4365 -7054.4365 -7215.1477 -7215.1477 310.9067 310.9067 177769.86 177769.86 224.94127 224.94127 16000 -7050.9315 -7050.9315 -7211.6667 -7211.6667 310.95325 310.95325 178301.94 178301.94 -223.03974 -223.03974 Loop time of 217.022 on 1 procs for 1000 steps with 4000 atoms Performance: 0.398 ns/day, 60.284 hours/ns, 4.608 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 | 215.71 | 215.71 | 215.71 | 0.0 | 99.39 Neigh | 0.32383 | 0.32383 | 0.32383 | 0.0 | 0.15 Comm | 0.12307 | 0.12307 | 0.12307 | 0.0 | 0.06 Output | 0.00017165 | 0.00017165 | 0.00017165 | 0.0 | 0.00 Modify | 0.77193 | 0.77193 | 0.77193 | 0.0 | 0.36 Other | | 0.09658 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 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: 195910.0 ave 195910 max 195910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195910 Ave neighs/atom = 48.977500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.429368728225, Press = -0.970944778543298 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7050.9315 -7050.9315 -7211.6667 -7211.6667 310.95325 310.95325 178301.94 178301.94 -223.03974 -223.03974 17000 -7056.0935 -7056.0935 -7214.6763 -7214.6763 306.7892 306.7892 178088.09 178088.09 -51.371696 -51.371696 Loop time of 223.459 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 62.072 hours/ns, 4.475 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 | 222.1 | 222.1 | 222.1 | 0.0 | 99.39 Neigh | 0.33137 | 0.33137 | 0.33137 | 0.0 | 0.15 Comm | 0.12574 | 0.12574 | 0.12574 | 0.0 | 0.06 Output | 0.00018442 | 0.00018442 | 0.00018442 | 0.0 | 0.00 Modify | 0.80212 | 0.80212 | 0.80212 | 0.0 | 0.36 Other | | 0.0982 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820.00 ave 3820 max 3820 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: 196294.0 ave 196294 max 196294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196294 Ave neighs/atom = 49.073500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.468496487413, Press = 1.71335142047321 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7056.0935 -7056.0935 -7214.6763 -7214.6763 306.7892 306.7892 178088.09 178088.09 -51.371696 -51.371696 18000 -7048.3072 -7048.3072 -7213.9747 -7213.9747 320.49516 320.49516 178011.74 178011.74 69.221516 69.221516 Loop time of 227.709 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.253 hours/ns, 4.392 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.37 | 226.37 | 226.37 | 0.0 | 99.41 Neigh | 0.29617 | 0.29617 | 0.29617 | 0.0 | 0.13 Comm | 0.12688 | 0.12688 | 0.12688 | 0.0 | 0.06 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.82017 | 0.82017 | 0.82017 | 0.0 | 0.36 Other | | 0.0987 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 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: 195432.0 ave 195432 max 195432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195432 Ave neighs/atom = 48.858000 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.501941848898, Press = 0.222923119955939 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7048.3072 -7048.3072 -7213.9747 -7213.9747 320.49516 320.49516 178011.74 178011.74 69.221516 69.221516 19000 -7054.993 -7054.993 -7216.1804 -7216.1804 311.82779 311.82779 178156.37 178156.37 -151.9003 -151.9003 Loop time of 227.453 on 1 procs for 1000 steps with 4000 atoms Performance: 0.380 ns/day, 63.181 hours/ns, 4.397 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 | 226.06 | 226.06 | 226.06 | 0.0 | 99.39 Neigh | 0.33057 | 0.33057 | 0.33057 | 0.0 | 0.15 Comm | 0.12639 | 0.12639 | 0.12639 | 0.0 | 0.06 Output | 0.00022838 | 0.00022838 | 0.00022838 | 0.0 | 0.00 Modify | 0.83148 | 0.83148 | 0.83148 | 0.0 | 0.37 Other | | 0.1003 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818.00 ave 3818 max 3818 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: 195452.0 ave 195452 max 195452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195452 Ave neighs/atom = 48.863000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.516475693289, Press = -0.0828907370743246 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7054.993 -7054.993 -7216.1804 -7216.1804 311.82779 311.82779 178156.37 178156.37 -151.9003 -151.9003 20000 -7049.3928 -7049.3928 -7212.6002 -7212.6002 315.7358 315.7358 178096.05 178096.05 -11.431579 -11.431579 Loop time of 202.052 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.126 hours/ns, 4.949 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 | 200.84 | 200.84 | 200.84 | 0.0 | 99.40 Neigh | 0.3101 | 0.3101 | 0.3101 | 0.0 | 0.15 Comm | 0.11678 | 0.11678 | 0.11678 | 0.0 | 0.06 Output | 0.00017797 | 0.00017797 | 0.00017797 | 0.0 | 0.00 Modify | 0.69411 | 0.69411 | 0.69411 | 0.0 | 0.34 Other | | 0.09045 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 195886.0 ave 195886 max 195886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195886 Ave neighs/atom = 48.971500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.415301719427, Press = 0.651964760249236 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7049.3928 -7049.3928 -7212.6002 -7212.6002 315.7358 315.7358 178096.05 178096.05 -11.431579 -11.431579 21000 -7055.2434 -7055.2434 -7217.5799 -7217.5799 314.051 314.051 177750.18 177750.18 219.13259 219.13259 Loop time of 221.347 on 1 procs for 1000 steps with 4000 atoms Performance: 0.390 ns/day, 61.485 hours/ns, 4.518 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 | 220 | 220 | 220 | 0.0 | 99.39 Neigh | 0.32897 | 0.32897 | 0.32897 | 0.0 | 0.15 Comm | 0.12453 | 0.12453 | 0.12453 | 0.0 | 0.06 Output | 0.00019086 | 0.00019086 | 0.00019086 | 0.0 | 0.00 Modify | 0.79058 | 0.79058 | 0.79058 | 0.0 | 0.36 Other | | 0.09922 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 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: 196068.0 ave 196068 max 196068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196068 Ave neighs/atom = 49.017000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.36575186927, Press = 0.240813598927341 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7055.2434 -7055.2434 -7217.5799 -7217.5799 314.051 314.051 177750.18 177750.18 219.13259 219.13259 22000 -7052.89 -7052.89 -7212.2316 -7212.2316 308.2571 308.2571 178366.28 178366.28 -300.95854 -300.95854 Loop time of 202.564 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.268 hours/ns, 4.937 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 | 201.34 | 201.34 | 201.34 | 0.0 | 99.40 Neigh | 0.31283 | 0.31283 | 0.31283 | 0.0 | 0.15 Comm | 0.11482 | 0.11482 | 0.11482 | 0.0 | 0.06 Output | 0.00017731 | 0.00017731 | 0.00017731 | 0.0 | 0.00 Modify | 0.70227 | 0.70227 | 0.70227 | 0.0 | 0.35 Other | | 0.09501 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 195828.0 ave 195828 max 195828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195828 Ave neighs/atom = 48.957000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.440143997837, Press = -0.174222047244233 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7052.89 -7052.89 -7212.2316 -7212.2316 308.2571 308.2571 178366.28 178366.28 -300.95854 -300.95854 23000 -7049.1613 -7049.1613 -7210.427 -7210.427 311.97952 311.97952 178111.61 178111.61 5.7510196 5.7510196 Loop time of 195.415 on 1 procs for 1000 steps with 4000 atoms Performance: 0.442 ns/day, 54.282 hours/ns, 5.117 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 | 194.25 | 194.25 | 194.25 | 0.0 | 99.40 Neigh | 0.3069 | 0.3069 | 0.3069 | 0.0 | 0.16 Comm | 0.11083 | 0.11083 | 0.11083 | 0.0 | 0.06 Output | 0.00017625 | 0.00017625 | 0.00017625 | 0.0 | 0.00 Modify | 0.65929 | 0.65929 | 0.65929 | 0.0 | 0.34 Other | | 0.09155 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 196132.0 ave 196132 max 196132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196132 Ave neighs/atom = 49.033000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.545552591672, Press = 1.05010985654652 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7049.1613 -7049.1613 -7210.427 -7210.427 311.97952 311.97952 178111.61 178111.61 5.7510196 5.7510196 24000 -7046.8631 -7046.8631 -7212.033 -7212.033 319.53248 319.53248 177923.03 177923.03 186.99416 186.99416 Loop time of 196.27 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.519 hours/ns, 5.095 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 | 195.1 | 195.1 | 195.1 | 0.0 | 99.40 Neigh | 0.30677 | 0.30677 | 0.30677 | 0.0 | 0.16 Comm | 0.11402 | 0.11402 | 0.11402 | 0.0 | 0.06 Output | 0.00022326 | 0.00022326 | 0.00022326 | 0.0 | 0.00 Modify | 0.66111 | 0.66111 | 0.66111 | 0.0 | 0.34 Other | | 0.08926 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 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: 195362.0 ave 195362 max 195362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195362 Ave neighs/atom = 48.840500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.533461546527, Press = -0.0417157653038156 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7046.8631 -7046.8631 -7212.033 -7212.033 319.53248 319.53248 177923.03 177923.03 186.99416 186.99416 25000 -7055.7586 -7055.7586 -7215.0364 -7215.0364 308.13371 308.13371 178129.98 178129.98 -106.72872 -106.72872 Loop time of 213.138 on 1 procs for 1000 steps with 4000 atoms Performance: 0.405 ns/day, 59.205 hours/ns, 4.692 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 | 211.85 | 211.85 | 211.85 | 0.0 | 99.39 Neigh | 0.32231 | 0.32231 | 0.32231 | 0.0 | 0.15 Comm | 0.12141 | 0.12141 | 0.12141 | 0.0 | 0.06 Output | 0.00027342 | 0.00027342 | 0.00027342 | 0.0 | 0.00 Modify | 0.7509 | 0.7509 | 0.7509 | 0.0 | 0.35 Other | | 0.09563 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 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: 195786.0 ave 195786 max 195786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195786 Ave neighs/atom = 48.946500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.518097926536, Press = 0.00498672694691696 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7055.7586 -7055.7586 -7215.0364 -7215.0364 308.13371 308.13371 178129.98 178129.98 -106.72872 -106.72872 26000 -7050.2317 -7050.2317 -7211.4407 -7211.4407 311.86973 311.86973 178176.13 178176.13 -68.531513 -68.531513 Loop time of 211.268 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.685 hours/ns, 4.733 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 | 209.98 | 209.98 | 209.98 | 0.0 | 99.39 Neigh | 0.323 | 0.323 | 0.323 | 0.0 | 0.15 Comm | 0.11964 | 0.11964 | 0.11964 | 0.0 | 0.06 Output | 0.0001755 | 0.0001755 | 0.0001755 | 0.0 | 0.00 Modify | 0.74543 | 0.74543 | 0.74543 | 0.0 | 0.35 Other | | 0.09608 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 195500.0 ave 195500 max 195500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195500 Ave neighs/atom = 48.875000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.458932841628, Press = 0.338856507983155 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7050.2317 -7050.2317 -7211.4407 -7211.4407 311.86973 311.86973 178176.13 178176.13 -68.531513 -68.531513 27000 -7053.9324 -7053.9324 -7216.5448 -7216.5448 314.58466 314.58466 177933.36 177933.36 63.43215 63.43215 Loop time of 194.963 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.157 hours/ns, 5.129 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 | 193.8 | 193.8 | 193.8 | 0.0 | 99.40 Neigh | 0.30618 | 0.30618 | 0.30618 | 0.0 | 0.16 Comm | 0.11041 | 0.11041 | 0.11041 | 0.0 | 0.06 Output | 0.00017528 | 0.00017528 | 0.00017528 | 0.0 | 0.00 Modify | 0.6585 | 0.6585 | 0.6585 | 0.0 | 0.34 Other | | 0.09175 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 195932.0 ave 195932 max 195932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195932 Ave neighs/atom = 48.983000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.423893301008, Press = 0.0842469310606938 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7053.9324 -7053.9324 -7216.5448 -7216.5448 314.58466 314.58466 177933.36 177933.36 63.43215 63.43215 28000 -7055.1523 -7055.1523 -7217.3744 -7217.3744 313.82973 313.82973 178095.05 178095.05 -120.11519 -120.11519 Loop time of 195.001 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.167 hours/ns, 5.128 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 | 193.84 | 193.84 | 193.84 | 0.0 | 99.40 Neigh | 0.30597 | 0.30597 | 0.30597 | 0.0 | 0.16 Comm | 0.10936 | 0.10936 | 0.10936 | 0.0 | 0.06 Output | 0.00022034 | 0.00022034 | 0.00022034 | 0.0 | 0.00 Modify | 0.65909 | 0.65909 | 0.65909 | 0.0 | 0.34 Other | | 0.0908 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 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: 195612.0 ave 195612 max 195612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195612 Ave neighs/atom = 48.903000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.473078582248, Press = -0.0600937689753401 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7055.1523 -7055.1523 -7217.3744 -7217.3744 313.82973 313.82973 178095.05 178095.05 -120.11519 -120.11519 29000 -7049.5641 -7049.5641 -7210.521 -7210.521 311.38201 311.38201 178040.72 178040.72 73.757086 73.757086 Loop time of 194.814 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.115 hours/ns, 5.133 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 | 193.65 | 193.65 | 193.65 | 0.0 | 99.40 Neigh | 0.30583 | 0.30583 | 0.30583 | 0.0 | 0.16 Comm | 0.10968 | 0.10968 | 0.10968 | 0.0 | 0.06 Output | 0.00021984 | 0.00021984 | 0.00021984 | 0.0 | 0.00 Modify | 0.659 | 0.659 | 0.659 | 0.0 | 0.34 Other | | 0.0905 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 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: 195922.0 ave 195922 max 195922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195922 Ave neighs/atom = 48.980500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.410751643472, Press = 0.551465365627071 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7049.5641 -7049.5641 -7210.521 -7210.521 311.38201 311.38201 178040.72 178040.72 73.757086 73.757086 30000 -7053.4817 -7053.4817 -7213.9133 -7213.9133 310.36573 310.36573 177915.83 177915.83 119.50575 119.50575 Loop time of 194.828 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.119 hours/ns, 5.133 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 | 193.67 | 193.67 | 193.67 | 0.0 | 99.40 Neigh | 0.30558 | 0.30558 | 0.30558 | 0.0 | 0.16 Comm | 0.11044 | 0.11044 | 0.11044 | 0.0 | 0.06 Output | 0.00048904 | 0.00048904 | 0.00048904 | 0.0 | 0.00 Modify | 0.65596 | 0.65596 | 0.65596 | 0.0 | 0.34 Other | | 0.09045 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 195816.0 ave 195816 max 195816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195816 Ave neighs/atom = 48.954000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.43332578674, Press = -0.274477038089176 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7053.4817 -7053.4817 -7213.9133 -7213.9133 310.36573 310.36573 177915.83 177915.83 119.50575 119.50575 31000 -7051.4529 -7051.4529 -7214.1553 -7214.1553 314.75892 314.75892 178332.08 178332.08 -296.82092 -296.82092 Loop time of 194.845 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.124 hours/ns, 5.132 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 | 193.68 | 193.68 | 193.68 | 0.0 | 99.40 Neigh | 0.3063 | 0.3063 | 0.3063 | 0.0 | 0.16 Comm | 0.11101 | 0.11101 | 0.11101 | 0.0 | 0.06 Output | 0.00017669 | 0.00017669 | 0.00017669 | 0.0 | 0.00 Modify | 0.65897 | 0.65897 | 0.65897 | 0.0 | 0.34 Other | | 0.09079 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 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: 195836.0 ave 195836 max 195836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195836 Ave neighs/atom = 48.959000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.406302409339, Press = 0.340877681716326 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7051.4529 -7051.4529 -7214.1553 -7214.1553 314.75892 314.75892 178332.08 178332.08 -296.82092 -296.82092 32000 -7044.6108 -7044.6108 -7208.2248 -7208.2248 316.52233 316.52233 177953.71 177953.71 220.1113 220.1113 Loop time of 194.991 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.164 hours/ns, 5.128 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 | 193.82 | 193.82 | 193.82 | 0.0 | 99.40 Neigh | 0.30618 | 0.30618 | 0.30618 | 0.0 | 0.16 Comm | 0.10983 | 0.10983 | 0.10983 | 0.0 | 0.06 Output | 0.00022517 | 0.00022517 | 0.00022517 | 0.0 | 0.00 Modify | 0.66058 | 0.66058 | 0.66058 | 0.0 | 0.34 Other | | 0.09343 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 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: 195752.0 ave 195752 max 195752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195752 Ave neighs/atom = 48.938000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.502048540353, Press = 0.373961553382937 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7044.6108 -7044.6108 -7208.2248 -7208.2248 316.52233 316.52233 177953.71 177953.71 220.1113 220.1113 33000 -7050.5707 -7050.5707 -7212.1587 -7212.1587 312.60284 312.60284 178048.31 178048.31 21.551034 21.551034 Loop time of 195.326 on 1 procs for 1000 steps with 4000 atoms Performance: 0.442 ns/day, 54.257 hours/ns, 5.120 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 | 194.15 | 194.15 | 194.15 | 0.0 | 99.40 Neigh | 0.30585 | 0.30585 | 0.30585 | 0.0 | 0.16 Comm | 0.11103 | 0.11103 | 0.11103 | 0.0 | 0.06 Output | 0.0001757 | 0.0001757 | 0.0001757 | 0.0 | 0.00 Modify | 0.66145 | 0.66145 | 0.66145 | 0.0 | 0.34 Other | | 0.09409 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 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: 195540.0 ave 195540 max 195540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195540 Ave neighs/atom = 48.885000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.554809638137, Press = -0.393348838484209 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7050.5707 -7050.5707 -7212.1587 -7212.1587 312.60284 312.60284 178048.31 178048.31 21.551034 21.551034 34000 -7054.9703 -7054.9703 -7215.1842 -7215.1842 309.94475 309.94475 178316.72 178316.72 -268.89684 -268.89684 Loop time of 195.236 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.232 hours/ns, 5.122 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 | 194.03 | 194.03 | 194.03 | 0.0 | 99.38 Neigh | 0.34014 | 0.34014 | 0.34014 | 0.0 | 0.17 Comm | 0.11072 | 0.11072 | 0.11072 | 0.0 | 0.06 Output | 0.00017559 | 0.00017559 | 0.00017559 | 0.0 | 0.00 Modify | 0.66239 | 0.66239 | 0.66239 | 0.0 | 0.34 Other | | 0.09207 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 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: 195674.0 ave 195674 max 195674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195674 Ave neighs/atom = 48.918500 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 312.560503109643, Press = 0.223347309205633 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7054.9703 -7054.9703 -7215.1842 -7215.1842 309.94475 309.94475 178316.72 178316.72 -268.89684 -268.89684 35000 -7047.8793 -7047.8793 -7210.848 -7210.848 315.27399 315.27399 178079.45 178079.45 66.330147 66.330147 Loop time of 201.855 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.071 hours/ns, 4.954 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 | 200.63 | 200.63 | 200.63 | 0.0 | 99.39 Neigh | 0.31071 | 0.31071 | 0.31071 | 0.0 | 0.15 Comm | 0.11666 | 0.11666 | 0.11666 | 0.0 | 0.06 Output | 0.0002318 | 0.0002318 | 0.0002318 | 0.0 | 0.00 Modify | 0.70473 | 0.70473 | 0.70473 | 0.0 | 0.35 Other | | 0.09418 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818.00 ave 3818 max 3818 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: 195642.0 ave 195642 max 195642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195642 Ave neighs/atom = 48.910500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.542065037949, Press = 0.306046709390465 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7047.8793 -7047.8793 -7210.848 -7210.848 315.27399 315.27399 178079.45 178079.45 66.330147 66.330147 36000 -7053.231 -7053.231 -7214.6498 -7214.6498 312.27572 312.27572 177974.27 177974.27 94.000227 94.000227 Loop time of 194.372 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.992 hours/ns, 5.145 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 | 193.2 | 193.2 | 193.2 | 0.0 | 99.40 Neigh | 0.30643 | 0.30643 | 0.30643 | 0.0 | 0.16 Comm | 0.11102 | 0.11102 | 0.11102 | 0.0 | 0.06 Output | 0.00022145 | 0.00022145 | 0.00022145 | 0.0 | 0.00 Modify | 0.66512 | 0.66512 | 0.66512 | 0.0 | 0.34 Other | | 0.09141 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 195722.0 ave 195722 max 195722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195722 Ave neighs/atom = 48.930500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.545545571629, Press = 0.0593967803704916 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7053.231 -7053.231 -7214.6498 -7214.6498 312.27572 312.27572 177974.27 177974.27 94.000227 94.000227 37000 -7051.6412 -7051.6412 -7211.8973 -7211.8973 310.02617 310.02617 178130.4 178130.4 -44.105245 -44.105245 Loop time of 194.619 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.061 hours/ns, 5.138 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 | 193.48 | 193.48 | 193.48 | 0.0 | 99.42 Neigh | 0.27214 | 0.27214 | 0.27214 | 0.0 | 0.14 Comm | 0.1103 | 0.1103 | 0.1103 | 0.0 | 0.06 Output | 0.00023102 | 0.00023102 | 0.00023102 | 0.0 | 0.00 Modify | 0.66063 | 0.66063 | 0.66063 | 0.0 | 0.34 Other | | 0.09288 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 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: 195618.0 ave 195618 max 195618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195618 Ave neighs/atom = 48.904500 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.546039811559, Press = 0.00777257601210051 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7051.6412 -7051.6412 -7211.8973 -7211.8973 310.02617 310.02617 178130.4 178130.4 -44.105245 -44.105245 38000 -7050.9477 -7050.9477 -7211.0347 -7211.0347 309.69909 309.69909 178173.46 178173.46 -36.312675 -36.312675 Loop time of 194.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.108 hours/ns, 5.134 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.65 | 193.65 | 193.65 | 0.0 | 99.42 Neigh | 0.27195 | 0.27195 | 0.27195 | 0.0 | 0.14 Comm | 0.11005 | 0.11005 | 0.11005 | 0.0 | 0.06 Output | 0.00017753 | 0.00017753 | 0.00017753 | 0.0 | 0.00 Modify | 0.66094 | 0.66094 | 0.66094 | 0.0 | 0.34 Other | | 0.09242 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 195862.0 ave 195862 max 195862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195862 Ave neighs/atom = 48.965500 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.556520872674, Press = 0.368083451573429 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7050.9477 -7050.9477 -7211.0347 -7211.0347 309.69909 309.69909 178173.46 178173.46 -36.312675 -36.312675 39000 -7045.8895 -7045.8895 -7212.0645 -7212.0645 321.47679 321.47679 177859.54 177859.54 272.84447 272.84447 Loop time of 198.227 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.063 hours/ns, 5.045 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 | 197 | 197 | 197 | 0.0 | 99.38 Neigh | 0.34147 | 0.34147 | 0.34147 | 0.0 | 0.17 Comm | 0.11446 | 0.11446 | 0.11446 | 0.0 | 0.06 Output | 0.00016819 | 0.00016819 | 0.00016819 | 0.0 | 0.00 Modify | 0.67752 | 0.67752 | 0.67752 | 0.0 | 0.34 Other | | 0.09261 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 195966.0 ave 195966 max 195966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195966 Ave neighs/atom = 48.991500 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 312.593064249123, Press = 0.0695828844061183 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7045.8895 -7045.8895 -7212.0645 -7212.0645 321.47679 321.47679 177859.54 177859.54 272.84447 272.84447 40000 -7050.8464 -7050.8464 -7214.4057 -7214.4057 316.41651 316.41651 178307.13 178307.13 -227.02978 -227.02978 Loop time of 197.253 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.793 hours/ns, 5.070 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 | 196.08 | 196.08 | 196.08 | 0.0 | 99.40 Neigh | 0.30874 | 0.30874 | 0.30874 | 0.0 | 0.16 Comm | 0.11344 | 0.11344 | 0.11344 | 0.0 | 0.06 Output | 0.00017724 | 0.00017724 | 0.00017724 | 0.0 | 0.00 Modify | 0.6653 | 0.6653 | 0.6653 | 0.0 | 0.34 Other | | 0.09049 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818.00 ave 3818 max 3818 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: 195138.0 ave 195138 max 195138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195138 Ave neighs/atom = 48.784500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.64402811422, Press = -0.270599945931839 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7050.8464 -7050.8464 -7214.4057 -7214.4057 316.41651 316.41651 178307.13 178307.13 -227.02978 -227.02978 41000 -7050.4508 -7050.4508 -7213.6516 -7213.6516 315.72285 315.72285 178167.38 178167.38 -79.192773 -79.192773 Loop time of 196.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.647 hours/ns, 5.083 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 | 195.55 | 195.55 | 195.55 | 0.0 | 99.40 Neigh | 0.30814 | 0.30814 | 0.30814 | 0.0 | 0.16 Comm | 0.11255 | 0.11255 | 0.11255 | 0.0 | 0.06 Output | 0.00017783 | 0.00017783 | 0.00017783 | 0.0 | 0.00 Modify | 0.66583 | 0.66583 | 0.66583 | 0.0 | 0.34 Other | | 0.09043 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 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: 195820.0 ave 195820 max 195820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195820 Ave neighs/atom = 48.955000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.68787019321, Press = 0.340814962800042 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7050.4508 -7050.4508 -7213.6516 -7213.6516 315.72285 315.72285 178167.38 178167.38 -79.192773 -79.192773 42000 -7046.1982 -7046.1982 -7209.3375 -7209.3375 315.60409 315.60409 177947.25 177947.25 204.2441 204.2441 Loop time of 219.815 on 1 procs for 1000 steps with 4000 atoms Performance: 0.393 ns/day, 61.060 hours/ns, 4.549 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 | 218.47 | 218.47 | 218.47 | 0.0 | 99.39 Neigh | 0.324 | 0.324 | 0.324 | 0.0 | 0.15 Comm | 0.12296 | 0.12296 | 0.12296 | 0.0 | 0.06 Output | 0.00017928 | 0.00017928 | 0.00017928 | 0.0 | 0.00 Modify | 0.79788 | 0.79788 | 0.79788 | 0.0 | 0.36 Other | | 0.09953 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 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: 195512.0 ave 195512 max 195512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195512 Ave neighs/atom = 48.878000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.725571970604, Press = 0.0155754473683827 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7046.1982 -7046.1982 -7209.3375 -7209.3375 315.60409 315.60409 177947.25 177947.25 204.2441 204.2441 43000 -7052.4376 -7052.4376 -7212.4214 -7212.4214 309.49944 309.49944 178164.69 178164.69 -91.496537 -91.496537 Loop time of 196.436 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.565 hours/ns, 5.091 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 | 195.26 | 195.26 | 195.26 | 0.0 | 99.40 Neigh | 0.30612 | 0.30612 | 0.30612 | 0.0 | 0.16 Comm | 0.11089 | 0.11089 | 0.11089 | 0.0 | 0.06 Output | 0.00017531 | 0.00017531 | 0.00017531 | 0.0 | 0.00 Modify | 0.66895 | 0.66895 | 0.66895 | 0.0 | 0.34 Other | | 0.09252 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820.00 ave 3820 max 3820 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: 195630.0 ave 195630 max 195630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195630 Ave neighs/atom = 48.907500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.751792091935, Press = -0.116715597063735 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7052.4376 -7052.4376 -7212.4214 -7212.4214 309.49944 309.49944 178164.69 178164.69 -91.496537 -91.496537 44000 -7050.1532 -7050.1532 -7213.3451 -7213.3451 315.70574 315.70574 178261.56 178261.56 -179.67852 -179.67852 Loop time of 194.767 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.102 hours/ns, 5.134 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 | 193.6 | 193.6 | 193.6 | 0.0 | 99.40 Neigh | 0.3062 | 0.3062 | 0.3062 | 0.0 | 0.16 Comm | 0.10927 | 0.10927 | 0.10927 | 0.0 | 0.06 Output | 0.00017657 | 0.00017657 | 0.00017657 | 0.0 | 0.00 Modify | 0.65852 | 0.65852 | 0.65852 | 0.0 | 0.34 Other | | 0.09237 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821.00 ave 3821 max 3821 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: 195908.0 ave 195908 max 195908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195908 Ave neighs/atom = 48.977000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.776836772889, Press = 0.202705838619587 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7050.1532 -7050.1532 -7213.3451 -7213.3451 315.70574 315.70574 178261.56 178261.56 -179.67852 -179.67852 45000 -7047.1335 -7047.1335 -7213.2698 -7213.2698 321.40193 321.40193 177706.73 177706.73 392.70943 392.70943 Loop time of 194.736 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.093 hours/ns, 5.135 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 | 193.53 | 193.53 | 193.53 | 0.0 | 99.38 Neigh | 0.34016 | 0.34016 | 0.34016 | 0.0 | 0.17 Comm | 0.11001 | 0.11001 | 0.11001 | 0.0 | 0.06 Output | 0.00017432 | 0.00017432 | 0.00017432 | 0.0 | 0.00 Modify | 0.65945 | 0.65945 | 0.65945 | 0.0 | 0.34 Other | | 0.09257 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818.00 ave 3818 max 3818 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: 196146.0 ave 196146 max 196146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196146 Ave neighs/atom = 49.036500 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 312.768588915329, Press = 0.19076093708997 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7047.1335 -7047.1335 -7213.2698 -7213.2698 321.40193 321.40193 177706.73 177706.73 392.70943 392.70943 46000 -7050.8866 -7050.8866 -7212.4557 -7212.4557 312.56643 312.56643 178353.05 178353.05 -251.38069 -251.38069 Loop time of 194.856 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.127 hours/ns, 5.132 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 | 193.65 | 193.65 | 193.65 | 0.0 | 99.38 Neigh | 0.34045 | 0.34045 | 0.34045 | 0.0 | 0.17 Comm | 0.1099 | 0.1099 | 0.1099 | 0.0 | 0.06 Output | 0.00017507 | 0.00017507 | 0.00017507 | 0.0 | 0.00 Modify | 0.65802 | 0.65802 | 0.65802 | 0.0 | 0.34 Other | | 0.0925 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 195004.0 ave 195004 max 195004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195004 Ave neighs/atom = 48.751000 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 312.769894501176, Press = -0.341206084695796 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7050.8866 -7050.8866 -7212.4557 -7212.4557 312.56643 312.56643 178353.05 178353.05 -251.38069 -251.38069 47000 -7051.3356 -7051.3356 -7213.4731 -7213.4731 313.666 313.666 178130.18 178130.18 -59.714998 -59.714998 Loop time of 194.859 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.127 hours/ns, 5.132 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 | 193.69 | 193.69 | 193.69 | 0.0 | 99.40 Neigh | 0.30611 | 0.30611 | 0.30611 | 0.0 | 0.16 Comm | 0.10992 | 0.10992 | 0.10992 | 0.0 | 0.06 Output | 0.00022201 | 0.00022201 | 0.00022201 | 0.0 | 0.00 Modify | 0.65924 | 0.65924 | 0.65924 | 0.0 | 0.34 Other | | 0.09222 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 196070.0 ave 196070 max 196070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196070 Ave neighs/atom = 49.017500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.757618360427, Press = 0.292655658026974 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7051.3356 -7051.3356 -7213.4731 -7213.4731 313.666 313.666 178130.18 178130.18 -59.714998 -59.714998 48000 -7047.28 -7047.28 -7209.0135 -7209.0135 312.8844 312.8844 178019.99 178019.99 148.8999 148.8999 Loop time of 194.669 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.075 hours/ns, 5.137 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 | 193.5 | 193.5 | 193.5 | 0.0 | 99.40 Neigh | 0.30563 | 0.30563 | 0.30563 | 0.0 | 0.16 Comm | 0.10953 | 0.10953 | 0.10953 | 0.0 | 0.06 Output | 0.00017184 | 0.00017184 | 0.00017184 | 0.0 | 0.00 Modify | 0.66096 | 0.66096 | 0.66096 | 0.0 | 0.34 Other | | 0.0917 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814.00 ave 3814 max 3814 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: 195550.0 ave 195550 max 195550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195550 Ave neighs/atom = 48.887500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.773441159915, Press = -0.0491186409530476 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7047.28 -7047.28 -7209.0135 -7209.0135 312.8844 312.8844 178019.99 178019.99 148.8999 148.8999 49000 -7052.0955 -7052.0955 -7214.2977 -7214.2977 313.79125 313.79125 178273.42 178273.42 -193.24826 -193.24826 Loop time of 194.728 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.091 hours/ns, 5.135 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 | 193.56 | 193.56 | 193.56 | 0.0 | 99.40 Neigh | 0.30633 | 0.30633 | 0.30633 | 0.0 | 0.16 Comm | 0.10951 | 0.10951 | 0.10951 | 0.0 | 0.06 Output | 0.00017678 | 0.00017678 | 0.00017678 | 0.0 | 0.00 Modify | 0.66033 | 0.66033 | 0.66033 | 0.0 | 0.34 Other | | 0.09205 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 195358.0 ave 195358 max 195358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195358 Ave neighs/atom = 48.839500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.806450408324, Press = -0.0346432409946936 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7052.0955 -7052.0955 -7214.2977 -7214.2977 313.79125 313.79125 178273.42 178273.42 -193.24826 -193.24826 50000 -7051.0693 -7051.0693 -7213.3798 -7213.3798 314.00075 314.00075 177938.18 177938.18 108.8526 108.8526 Loop time of 194.657 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.071 hours/ns, 5.137 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 | 193.49 | 193.49 | 193.49 | 0.0 | 99.40 Neigh | 0.30623 | 0.30623 | 0.30623 | 0.0 | 0.16 Comm | 0.10948 | 0.10948 | 0.10948 | 0.0 | 0.06 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.65774 | 0.65774 | 0.65774 | 0.0 | 0.34 Other | | 0.09307 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818.00 ave 3818 max 3818 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: 196036.0 ave 196036 max 196036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196036 Ave neighs/atom = 49.009000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.827251159789, Press = 0.3321065147212 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7051.0693 -7051.0693 -7213.3798 -7213.3798 314.00075 314.00075 177938.18 177938.18 108.8526 108.8526 51000 -7051.9722 -7051.9722 -7209.9889 -7209.9889 305.69402 305.69402 177852.68 177852.68 243.53145 243.53145 Loop time of 195.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.211 hours/ns, 5.124 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 | 193.96 | 193.96 | 193.96 | 0.0 | 99.38 Neigh | 0.34061 | 0.34061 | 0.34061 | 0.0 | 0.17 Comm | 0.11057 | 0.11057 | 0.11057 | 0.0 | 0.06 Output | 0.00017656 | 0.00017656 | 0.00017656 | 0.0 | 0.00 Modify | 0.66092 | 0.66092 | 0.66092 | 0.0 | 0.34 Other | | 0.09201 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818.00 ave 3818 max 3818 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: 195842.0 ave 195842 max 195842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195842 Ave neighs/atom = 48.960500 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 312.859356792006, Press = -0.330635661233822 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7051.9722 -7051.9722 -7209.9889 -7209.9889 305.69402 305.69402 177852.68 177852.68 243.53145 243.53145 52000 -7051.8854 -7051.8854 -7210.2394 -7210.2394 306.34647 306.34647 178440.52 178440.52 -318.67251 -318.67251 Loop time of 194.831 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.120 hours/ns, 5.133 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 | 193.66 | 193.66 | 193.66 | 0.0 | 99.40 Neigh | 0.30598 | 0.30598 | 0.30598 | 0.0 | 0.16 Comm | 0.10874 | 0.10874 | 0.10874 | 0.0 | 0.06 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.65955 | 0.65955 | 0.65955 | 0.0 | 0.34 Other | | 0.09194 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 196226.0 ave 196226 max 196226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196226 Ave neighs/atom = 49.056500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.861516686396, Press = 0.18255093513846 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7051.8854 -7051.8854 -7210.2394 -7210.2394 306.34647 306.34647 178440.52 178440.52 -318.67251 -318.67251 53000 -7050.4306 -7050.4306 -7211.0964 -7211.0964 310.81873 310.81873 177995.22 177995.22 96.500225 96.500225 Loop time of 194.663 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.073 hours/ns, 5.137 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 | 193.5 | 193.5 | 193.5 | 0.0 | 99.40 Neigh | 0.30575 | 0.30575 | 0.30575 | 0.0 | 0.16 Comm | 0.1096 | 0.1096 | 0.1096 | 0.0 | 0.06 Output | 0.0001766 | 0.0001766 | 0.0001766 | 0.0 | 0.00 Modify | 0.65805 | 0.65805 | 0.65805 | 0.0 | 0.34 Other | | 0.09252 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3824.00 ave 3824 max 3824 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: 195588.0 ave 195588 max 195588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195588 Ave neighs/atom = 48.897000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.870483969299, Press = 0.117594439217089 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7050.4306 -7050.4306 -7211.0964 -7211.0964 310.81873 310.81873 177995.22 177995.22 96.500225 96.500225 54000 -7053.1681 -7053.1681 -7214.7288 -7214.7288 312.55003 312.55003 178072.6 178072.6 -34.355035 -34.355035 Loop time of 195.085 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.190 hours/ns, 5.126 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 | 193.92 | 193.92 | 193.92 | 0.0 | 99.40 Neigh | 0.30606 | 0.30606 | 0.30606 | 0.0 | 0.16 Comm | 0.10967 | 0.10967 | 0.10967 | 0.0 | 0.06 Output | 0.00022354 | 0.00022354 | 0.00022354 | 0.0 | 0.00 Modify | 0.65994 | 0.65994 | 0.65994 | 0.0 | 0.34 Other | | 0.09233 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 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: 195626.0 ave 195626 max 195626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195626 Ave neighs/atom = 48.906500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.862240758769, Press = -0.024491632664811 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7053.1681 -7053.1681 -7214.7288 -7214.7288 312.55003 312.55003 178072.6 178072.6 -34.355035 -34.355035 55000 -7042.6953 -7042.6953 -7210.3397 -7210.3397 324.31938 324.31938 178218.83 178218.83 -60.312823 -60.312823 Loop time of 194.811 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.114 hours/ns, 5.133 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 | 193.64 | 193.64 | 193.64 | 0.0 | 99.40 Neigh | 0.30554 | 0.30554 | 0.30554 | 0.0 | 0.16 Comm | 0.10894 | 0.10894 | 0.10894 | 0.0 | 0.06 Output | 0.00017494 | 0.00017494 | 0.00017494 | 0.0 | 0.00 Modify | 0.65925 | 0.65925 | 0.65925 | 0.0 | 0.34 Other | | 0.0928 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 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: 195446.0 ave 195446 max 195446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195446 Ave neighs/atom = 48.861500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.845059919617, Press = 0.0941115815087145 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7042.6953 -7042.6953 -7210.3397 -7210.3397 324.31938 324.31938 178218.83 178218.83 -60.312823 -60.312823 56000 -7053.3631 -7053.3631 -7212.7996 -7212.7996 308.44061 308.44061 177859.35 177859.35 195.93246 195.93246 Loop time of 194.673 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.076 hours/ns, 5.137 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 | 193.51 | 193.51 | 193.51 | 0.0 | 99.40 Neigh | 0.30575 | 0.30575 | 0.30575 | 0.0 | 0.16 Comm | 0.10919 | 0.10919 | 0.10919 | 0.0 | 0.06 Output | 0.0001747 | 0.0001747 | 0.0001747 | 0.0 | 0.00 Modify | 0.65778 | 0.65778 | 0.65778 | 0.0 | 0.34 Other | | 0.09346 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195574.0 ave 195574 max 195574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195574 Ave neighs/atom = 48.893500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.876419331625, Press = 0.0484526834254548 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7053.3631 -7053.3631 -7212.7996 -7212.7996 308.44061 308.44061 177859.35 177859.35 195.93246 195.93246 57000 -7045.3595 -7045.3595 -7211.3535 -7211.3535 321.12658 321.12658 178513.28 178513.28 -356.86404 -356.86404 Loop time of 194.906 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.141 hours/ns, 5.131 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 | 193.74 | 193.74 | 193.74 | 0.0 | 99.40 Neigh | 0.30582 | 0.30582 | 0.30582 | 0.0 | 0.16 Comm | 0.10976 | 0.10976 | 0.10976 | 0.0 | 0.06 Output | 0.00017647 | 0.00017647 | 0.00017647 | 0.0 | 0.00 Modify | 0.65931 | 0.65931 | 0.65931 | 0.0 | 0.34 Other | | 0.0924 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195240.0 ave 195240 max 195240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195240 Ave neighs/atom = 48.810000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.922131638143, Press = -0.0812378017545458 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7045.3595 -7045.3595 -7211.3535 -7211.3535 321.12658 321.12658 178513.28 178513.28 -356.86404 -356.86404 58000 -7049.0116 -7049.0116 -7210.8524 -7210.8524 313.09203 313.09203 177957.53 177957.53 125.67654 125.67654 Loop time of 194.898 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.138 hours/ns, 5.131 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 | 193.73 | 193.73 | 193.73 | 0.0 | 99.40 Neigh | 0.30593 | 0.30593 | 0.30593 | 0.0 | 0.16 Comm | 0.1087 | 0.1087 | 0.1087 | 0.0 | 0.06 Output | 0.00017532 | 0.00017532 | 0.00017532 | 0.0 | 0.00 Modify | 0.65914 | 0.65914 | 0.65914 | 0.0 | 0.34 Other | | 0.09267 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 196062.0 ave 196062 max 196062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196062 Ave neighs/atom = 49.015500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.927980141868, Press = 0.319415526611813 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7049.0116 -7049.0116 -7210.8524 -7210.8524 313.09203 313.09203 177957.53 177957.53 125.67654 125.67654 59000 -7049.6626 -7049.6626 -7211.2104 -7211.2104 312.52524 312.52524 177944.09 177944.09 152.38896 152.38896 Loop time of 195.212 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.226 hours/ns, 5.123 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 | 194.04 | 194.04 | 194.04 | 0.0 | 99.40 Neigh | 0.30718 | 0.30718 | 0.30718 | 0.0 | 0.16 Comm | 0.1093 | 0.1093 | 0.1093 | 0.0 | 0.06 Output | 0.00017515 | 0.00017515 | 0.00017515 | 0.0 | 0.00 Modify | 0.65903 | 0.65903 | 0.65903 | 0.0 | 0.34 Other | | 0.09318 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 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: 195232.0 ave 195232 max 195232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195232 Ave neighs/atom = 48.808000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.916551716411, Press = -0.0954992588794569 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7049.6626 -7049.6626 -7211.2104 -7211.2104 312.52524 312.52524 177944.09 177944.09 152.38896 152.38896 60000 -7054.9427 -7054.9427 -7214.6822 -7214.6822 309.02685 309.02685 178097.08 178097.08 -84.56668 -84.56668 Loop time of 194.793 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.109 hours/ns, 5.134 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 | 193.63 | 193.63 | 193.63 | 0.0 | 99.40 Neigh | 0.30626 | 0.30626 | 0.30626 | 0.0 | 0.16 Comm | 0.10885 | 0.10885 | 0.10885 | 0.0 | 0.06 Output | 0.00017437 | 0.00017437 | 0.00017437 | 0.0 | 0.00 Modify | 0.65956 | 0.65956 | 0.65956 | 0.0 | 0.34 Other | | 0.09241 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 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: 195550.0 ave 195550 max 195550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195550 Ave neighs/atom = 48.887500 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.925746016473, Press = 0.00252486502492145 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7054.9427 -7054.9427 -7214.6822 -7214.6822 309.02685 309.02685 178097.08 178097.08 -84.56668 -84.56668 61000 -7043.3071 -7043.3071 -7212.2777 -7212.2777 326.88494 326.88494 178212.79 178212.79 -79.614191 -79.614191 Loop time of 194.786 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.107 hours/ns, 5.134 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 | 193.62 | 193.62 | 193.62 | 0.0 | 99.40 Neigh | 0.30616 | 0.30616 | 0.30616 | 0.0 | 0.16 Comm | 0.10903 | 0.10903 | 0.10903 | 0.0 | 0.06 Output | 0.00017329 | 0.00017329 | 0.00017329 | 0.0 | 0.00 Modify | 0.65933 | 0.65933 | 0.65933 | 0.0 | 0.34 Other | | 0.09208 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 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: 195756.0 ave 195756 max 195756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195756 Ave neighs/atom = 48.939000 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.939018173939, Press = 0.103724772713442 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7043.3071 -7043.3071 -7212.2777 -7212.2777 326.88494 326.88494 178212.79 178212.79 -79.614191 -79.614191 62000 -7051.404 -7051.404 -7214.4608 -7214.4608 315.44427 315.44427 177990.38 177990.38 44.052781 44.052781 Loop time of 194.826 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.118 hours/ns, 5.133 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 | 193.66 | 193.66 | 193.66 | 0.0 | 99.40 Neigh | 0.30601 | 0.30601 | 0.30601 | 0.0 | 0.16 Comm | 0.10927 | 0.10927 | 0.10927 | 0.0 | 0.06 Output | 0.00017601 | 0.00017601 | 0.00017601 | 0.0 | 0.00 Modify | 0.65914 | 0.65914 | 0.65914 | 0.0 | 0.34 Other | | 0.09294 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 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: 195566.0 ave 195566 max 195566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195566 Ave neighs/atom = 48.891500 Neighbor list builds = 9 Dangerous builds = 0 178071.903751063 LAMMPS calculation completed