LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636458 28.636458 28.636458) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23483.2330864207 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_343168101490_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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8515.0077 -8515.0077 -8580.4194 -8580.4194 253.15 253.15 23483.233 23483.233 2975.2292 2975.2292 1000 -8447.1048 -8447.1048 -8509.9445 -8509.9445 243.19636 243.19636 23735.876 23735.876 -2921.4023 -2921.4023 Loop time of 323.915 on 1 procs for 1000 steps with 2000 atoms Performance: 0.267 ns/day, 89.976 hours/ns, 3.087 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 | 323.36 | 323.36 | 323.36 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10677 | 0.10677 | 0.10677 | 0.0 | 0.03 Output | 0.00020126 | 0.00020126 | 0.00020126 | 0.0 | 0.00 Modify | 0.3833 | 0.3833 | 0.3833 | 0.0 | 0.12 Other | | 0.06318 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176000.0 ave 176000 max 176000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176000 Ave neighs/atom = 88.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8447.1048 -8447.1048 -8509.9445 -8509.9445 243.19636 243.19636 23735.876 23735.876 -2921.4023 -2921.4023 2000 -8447.1338 -8447.1338 -8511.0683 -8511.0683 247.4333 247.4333 23655.988 23655.988 2625.6953 2625.6953 Loop time of 328.53 on 1 procs for 1000 steps with 2000 atoms Performance: 0.263 ns/day, 91.258 hours/ns, 3.044 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 | 328.01 | 328.01 | 328.01 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09951 | 0.09951 | 0.09951 | 0.0 | 0.03 Output | 0.00018911 | 0.00018911 | 0.00018911 | 0.0 | 0.00 Modify | 0.35629 | 0.35629 | 0.35629 | 0.0 | 0.11 Other | | 0.06163 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191256.0 ave 191256 max 191256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191256 Ave neighs/atom = 95.628000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8447.1338 -8447.1338 -8511.0683 -8511.0683 247.4333 247.4333 23655.988 23655.988 2625.6953 2625.6953 3000 -8448.3831 -8448.3831 -8514.3001 -8514.3001 255.10544 255.10544 23702.663 23702.663 -1090.7314 -1090.7314 Loop time of 363.89 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.081 hours/ns, 2.748 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 | 363.3 | 363.3 | 363.3 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10914 | 0.10914 | 0.10914 | 0.0 | 0.03 Output | 0.00019035 | 0.00019035 | 0.00019035 | 0.0 | 0.00 Modify | 0.4142 | 0.4142 | 0.4142 | 0.0 | 0.11 Other | | 0.0658 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193206.0 ave 193206 max 193206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193206 Ave neighs/atom = 96.603000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8448.3831 -8448.3831 -8514.3001 -8514.3001 255.10544 255.10544 23702.663 23702.663 -1090.7314 -1090.7314 4000 -8445.9179 -8445.9179 -8510.6538 -8510.6538 250.53449 250.53449 23683.897 23683.897 771.78212 771.78212 Loop time of 356.566 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.046 hours/ns, 2.805 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 | 355.99 | 355.99 | 355.99 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1072 | 0.1072 | 0.1072 | 0.0 | 0.03 Output | 0.00023917 | 0.00023917 | 0.00023917 | 0.0 | 0.00 Modify | 0.40096 | 0.40096 | 0.40096 | 0.0 | 0.11 Other | | 0.06557 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192290.0 ave 192290 max 192290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192290 Ave neighs/atom = 96.145000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8445.9179 -8445.9179 -8510.6538 -8510.6538 250.53449 250.53449 23683.897 23683.897 771.78212 771.78212 5000 -8449.033 -8449.033 -8513.471 -8513.471 249.38188 249.38188 23686.114 23686.114 78.959784 78.959784 Loop time of 361.292 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.359 hours/ns, 2.768 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 | 360.71 | 360.71 | 360.71 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1079 | 0.1079 | 0.1079 | 0.0 | 0.03 Output | 0.00015509 | 0.00015509 | 0.00015509 | 0.0 | 0.00 Modify | 0.40879 | 0.40879 | 0.40879 | 0.0 | 0.11 Other | | 0.06595 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192662.0 ave 192662 max 192662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192662 Ave neighs/atom = 96.331000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.697424398621, Press = -297.284379480409 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8449.033 -8449.033 -8513.471 -8513.471 249.38188 249.38188 23686.114 23686.114 78.959784 78.959784 6000 -8446.9742 -8446.9742 -8509.7688 -8509.7688 243.02159 243.02159 23676.154 23676.154 1482.4885 1482.4885 Loop time of 364.91 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.364 hours/ns, 2.740 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 | 364.3 | 364.3 | 364.3 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10937 | 0.10937 | 0.10937 | 0.0 | 0.03 Output | 0.00023436 | 0.00023436 | 0.00023436 | 0.0 | 0.00 Modify | 0.43426 | 0.43426 | 0.43426 | 0.0 | 0.12 Other | | 0.06623 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192786.0 ave 192786 max 192786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192786 Ave neighs/atom = 96.393000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.627210992668, Press = -2.256927649483 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8446.9742 -8446.9742 -8509.7688 -8509.7688 243.02159 243.02159 23676.154 23676.154 1482.4885 1482.4885 7000 -8447.2576 -8447.2576 -8513.7031 -8513.7031 257.15108 257.15108 23717.083 23717.083 -1907.0327 -1907.0327 Loop time of 358.302 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.528 hours/ns, 2.791 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 | 357.7 | 357.7 | 357.7 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10847 | 0.10847 | 0.10847 | 0.0 | 0.03 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.42433 | 0.42433 | 0.42433 | 0.0 | 0.12 Other | | 0.06535 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192734.0 ave 192734 max 192734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192734 Ave neighs/atom = 96.367000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.702031175586, Press = -37.4151955894391 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8447.2576 -8447.2576 -8513.7031 -8513.7031 257.15108 257.15108 23717.083 23717.083 -1907.0327 -1907.0327 8000 -8446.7617 -8446.7617 -8513.4689 -8513.4689 258.16359 258.16359 23687.425 23687.425 156.55424 156.55424 Loop time of 348.654 on 1 procs for 1000 steps with 2000 atoms Performance: 0.248 ns/day, 96.848 hours/ns, 2.868 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 | 348.07 | 348.07 | 348.07 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10549 | 0.10549 | 0.10549 | 0.0 | 0.03 Output | 0.00021715 | 0.00021715 | 0.00021715 | 0.0 | 0.00 Modify | 0.41051 | 0.41051 | 0.41051 | 0.0 | 0.12 Other | | 0.06464 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191954.0 ave 191954 max 191954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191954 Ave neighs/atom = 95.977000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.307726680525, Press = 23.3303235324353 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8446.7617 -8446.7617 -8513.4689 -8513.4689 258.16359 258.16359 23687.425 23687.425 156.55424 156.55424 9000 -8445.6065 -8445.6065 -8512.5474 -8512.5474 259.06825 259.06825 23681.249 23681.249 729.19627 729.19627 Loop time of 360.463 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 100.129 hours/ns, 2.774 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 | 359.86 | 359.86 | 359.86 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10919 | 0.10919 | 0.10919 | 0.0 | 0.03 Output | 0.00015674 | 0.00015674 | 0.00015674 | 0.0 | 0.00 Modify | 0.43237 | 0.43237 | 0.43237 | 0.0 | 0.12 Other | | 0.06537 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192710.0 ave 192710 max 192710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192710 Ave neighs/atom = 96.355000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.076289433258, Press = -16.9012123119771 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8445.6065 -8445.6065 -8512.5474 -8512.5474 259.06825 259.06825 23681.249 23681.249 729.19627 729.19627 10000 -8447.7923 -8447.7923 -8510.885 -8510.885 244.17535 244.17535 23711.28 23711.28 -1152.5188 -1152.5188 Loop time of 337.374 on 1 procs for 1000 steps with 2000 atoms Performance: 0.256 ns/day, 93.715 hours/ns, 2.964 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 | 336.82 | 336.82 | 336.82 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10266 | 0.10266 | 0.10266 | 0.0 | 0.03 Output | 0.00015518 | 0.00015518 | 0.00015518 | 0.0 | 0.00 Modify | 0.38679 | 0.38679 | 0.38679 | 0.0 | 0.11 Other | | 0.06128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192920.0 ave 192920 max 192920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192920 Ave neighs/atom = 96.460000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.177051367974, Press = 3.88428234654348 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8447.7923 -8447.7923 -8510.885 -8510.885 244.17535 244.17535 23711.28 23711.28 -1152.5188 -1152.5188 11000 -8450.2659 -8450.2659 -8513.8896 -8513.8896 246.23018 246.23018 23649.238 23649.238 2758.1705 2758.1705 Loop time of 331.021 on 1 procs for 1000 steps with 2000 atoms Performance: 0.261 ns/day, 91.950 hours/ns, 3.021 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 | 330.48 | 330.48 | 330.48 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10112 | 0.10112 | 0.10112 | 0.0 | 0.03 Output | 0.00015401 | 0.00015401 | 0.00015401 | 0.0 | 0.00 Modify | 0.38044 | 0.38044 | 0.38044 | 0.0 | 0.11 Other | | 0.06102 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192040.0 ave 192040 max 192040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192040 Ave neighs/atom = 96.020000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158188697234, Press = -1.68727875614904 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8450.2659 -8450.2659 -8513.8896 -8513.8896 246.23018 246.23018 23649.238 23649.238 2758.1705 2758.1705 12000 -8445.6999 -8445.6999 -8510.6924 -8510.6924 251.5279 251.5279 23723.534 23723.534 -1925.7107 -1925.7107 Loop time of 347.04 on 1 procs for 1000 steps with 2000 atoms Performance: 0.249 ns/day, 96.400 hours/ns, 2.882 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 | 346.47 | 346.47 | 346.47 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1048 | 0.1048 | 0.1048 | 0.0 | 0.03 Output | 0.00015882 | 0.00015882 | 0.00015882 | 0.0 | 0.00 Modify | 0.4057 | 0.4057 | 0.4057 | 0.0 | 0.12 Other | | 0.06385 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193812.0 ave 193812 max 193812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193812 Ave neighs/atom = 96.906000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.957802477233, Press = -4.35429290669652 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8445.6999 -8445.6999 -8510.6924 -8510.6924 251.5279 251.5279 23723.534 23723.534 -1925.7107 -1925.7107 13000 -8449.3834 -8449.3834 -8514.4668 -8514.4668 251.87938 251.87938 23675.302 23675.302 766.13499 766.13499 Loop time of 366.818 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.894 hours/ns, 2.726 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 | 366.21 | 366.21 | 366.21 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10879 | 0.10879 | 0.10879 | 0.0 | 0.03 Output | 0.00021881 | 0.00021881 | 0.00021881 | 0.0 | 0.00 Modify | 0.43262 | 0.43262 | 0.43262 | 0.0 | 0.12 Other | | 0.06589 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191778.0 ave 191778 max 191778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191778 Ave neighs/atom = 95.889000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.848667194992, Press = 0.549271710921277 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8449.3834 -8449.3834 -8514.4668 -8514.4668 251.87938 251.87938 23675.302 23675.302 766.13499 766.13499 14000 -8445.9641 -8445.9641 -8511.2818 -8511.2818 252.78625 252.78625 23700.032 23700.032 -298.2525 -298.2525 Loop time of 331.126 on 1 procs for 1000 steps with 2000 atoms Performance: 0.261 ns/day, 91.979 hours/ns, 3.020 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 | 330.59 | 330.59 | 330.59 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10332 | 0.10332 | 0.10332 | 0.0 | 0.03 Output | 0.00015698 | 0.00015698 | 0.00015698 | 0.0 | 0.00 Modify | 0.37652 | 0.37652 | 0.37652 | 0.0 | 0.11 Other | | 0.06029 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192972.0 ave 192972 max 192972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192972 Ave neighs/atom = 96.486000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.65117645454, Press = -2.40442148970584 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8445.9641 -8445.9641 -8511.2818 -8511.2818 252.78625 252.78625 23700.032 23700.032 -298.2525 -298.2525 15000 -8446.1124 -8446.1124 -8511.8993 -8511.8993 254.60235 254.60235 23692.353 23692.353 89.18721 89.18721 Loop time of 338.578 on 1 procs for 1000 steps with 2000 atoms Performance: 0.255 ns/day, 94.049 hours/ns, 2.954 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 | 338.02 | 338.02 | 338.02 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10314 | 0.10314 | 0.10314 | 0.0 | 0.03 Output | 0.00015886 | 0.00015886 | 0.00015886 | 0.0 | 0.00 Modify | 0.38999 | 0.38999 | 0.38999 | 0.0 | 0.12 Other | | 0.06204 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192206.0 ave 192206 max 192206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192206 Ave neighs/atom = 96.103000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.557845084313, Press = 0.477325976682687 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8446.1124 -8446.1124 -8511.8993 -8511.8993 254.60235 254.60235 23692.353 23692.353 89.18721 89.18721 16000 -8449.6042 -8449.6042 -8513.7295 -8513.7295 248.17157 248.17157 23685.488 23685.488 146.113 146.113 Loop time of 324.19 on 1 procs for 1000 steps with 2000 atoms Performance: 0.267 ns/day, 90.053 hours/ns, 3.085 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 | 323.66 | 323.66 | 323.66 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10108 | 0.10108 | 0.10108 | 0.0 | 0.03 Output | 0.0001584 | 0.0001584 | 0.0001584 | 0.0 | 0.00 Modify | 0.36856 | 0.36856 | 0.36856 | 0.0 | 0.11 Other | | 0.05999 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192386.0 ave 192386 max 192386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192386 Ave neighs/atom = 96.193000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.424442195283, Press = -4.2411319129128 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8449.6042 -8449.6042 -8513.7295 -8513.7295 248.17157 248.17157 23685.488 23685.488 146.113 146.113 17000 -8448.3366 -8448.3366 -8513.6285 -8513.6285 252.68633 252.68633 23698.871 23698.871 -793.07409 -793.07409 Loop time of 316.095 on 1 procs for 1000 steps with 2000 atoms Performance: 0.273 ns/day, 87.804 hours/ns, 3.164 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 | 315.58 | 315.58 | 315.58 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098143 | 0.098143 | 0.098143 | 0.0 | 0.03 Output | 0.00015553 | 0.00015553 | 0.00015553 | 0.0 | 0.00 Modify | 0.35416 | 0.35416 | 0.35416 | 0.0 | 0.11 Other | | 0.05933 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192814.0 ave 192814 max 192814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192814 Ave neighs/atom = 96.407000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.409396000698, Press = 5.12085782636404 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8448.3366 -8448.3366 -8513.6285 -8513.6285 252.68633 252.68633 23698.871 23698.871 -793.07409 -793.07409 18000 -8444.9501 -8444.9501 -8512.1825 -8512.1825 260.19626 260.19626 23669.972 23669.972 1673.5037 1673.5037 Loop time of 315.536 on 1 procs for 1000 steps with 2000 atoms Performance: 0.274 ns/day, 87.649 hours/ns, 3.169 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 | 315.03 | 315.03 | 315.03 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096565 | 0.096565 | 0.096565 | 0.0 | 0.03 Output | 0.0001572 | 0.0001572 | 0.0001572 | 0.0 | 0.00 Modify | 0.35208 | 0.35208 | 0.35208 | 0.0 | 0.11 Other | | 0.06061 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192468.0 ave 192468 max 192468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192468 Ave neighs/atom = 96.234000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.509095866737, Press = -5.85954193325794 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8444.9501 -8444.9501 -8512.1825 -8512.1825 260.19626 260.19626 23669.972 23669.972 1673.5037 1673.5037 19000 -8447.9527 -8447.9527 -8512.4275 -8512.4275 249.52432 249.52432 23717.729 23717.729 -1862.3764 -1862.3764 Loop time of 318.292 on 1 procs for 1000 steps with 2000 atoms Performance: 0.271 ns/day, 88.414 hours/ns, 3.142 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 | 317.78 | 317.78 | 317.78 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097144 | 0.097144 | 0.097144 | 0.0 | 0.03 Output | 0.00015406 | 0.00015406 | 0.00015406 | 0.0 | 0.00 Modify | 0.35355 | 0.35355 | 0.35355 | 0.0 | 0.11 Other | | 0.05995 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193124.0 ave 193124 max 193124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193124 Ave neighs/atom = 96.562000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.632975535373, Press = 0.926623384175396 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8447.9527 -8447.9527 -8512.4275 -8512.4275 249.52432 249.52432 23717.729 23717.729 -1862.3764 -1862.3764 20000 -8446.492 -8446.492 -8513.3194 -8513.3194 258.62915 258.62915 23657.157 23657.157 2366.3238 2366.3238 Loop time of 317.516 on 1 procs for 1000 steps with 2000 atoms Performance: 0.272 ns/day, 88.199 hours/ns, 3.149 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 | 317 | 317 | 317 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098156 | 0.098156 | 0.098156 | 0.0 | 0.03 Output | 0.00015588 | 0.00015588 | 0.00015588 | 0.0 | 0.00 Modify | 0.35395 | 0.35395 | 0.35395 | 0.0 | 0.11 Other | | 0.05936 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192044.0 ave 192044 max 192044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192044 Ave neighs/atom = 96.022000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.846373984654, Press = -1.06954493972416 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8446.492 -8446.492 -8513.3194 -8513.3194 258.62915 258.62915 23657.157 23657.157 2366.3238 2366.3238 21000 -8446.8278 -8446.8278 -8512.6144 -8512.6144 254.60117 254.60117 23711.706 23711.706 -1495.5999 -1495.5999 Loop time of 325.135 on 1 procs for 1000 steps with 2000 atoms Performance: 0.266 ns/day, 90.315 hours/ns, 3.076 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 | 324.61 | 324.61 | 324.61 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099352 | 0.099352 | 0.099352 | 0.0 | 0.03 Output | 0.00019906 | 0.00019906 | 0.00019906 | 0.0 | 0.00 Modify | 0.36383 | 0.36383 | 0.36383 | 0.0 | 0.11 Other | | 0.06008 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193426.0 ave 193426 max 193426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193426 Ave neighs/atom = 96.713000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.868258340597, Press = -2.25343651734669 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8446.8278 -8446.8278 -8512.6144 -8512.6144 254.60117 254.60117 23711.706 23711.706 -1495.5999 -1495.5999 22000 -8445.8814 -8445.8814 -8510.3326 -8510.3326 249.4328 249.4328 23690.88 23690.88 430.28785 430.28785 Loop time of 366.333 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.759 hours/ns, 2.730 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 | 365.72 | 365.72 | 365.72 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10998 | 0.10998 | 0.10998 | 0.0 | 0.03 Output | 0.00021518 | 0.00021518 | 0.00021518 | 0.0 | 0.00 Modify | 0.43808 | 0.43808 | 0.43808 | 0.0 | 0.12 Other | | 0.06509 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192242.0 ave 192242 max 192242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192242 Ave neighs/atom = 96.121000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.912632394284, Press = -0.160913965752219 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8445.8814 -8445.8814 -8510.3326 -8510.3326 249.4328 249.4328 23690.88 23690.88 430.28785 430.28785 23000 -8446.8754 -8446.8754 -8511.42 -8511.42 249.79434 249.79434 23694.208 23694.208 -13.477185 -13.477185 Loop time of 368.966 on 1 procs for 1000 steps with 2000 atoms Performance: 0.234 ns/day, 102.490 hours/ns, 2.710 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 | 368.35 | 368.35 | 368.35 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11034 | 0.11034 | 0.11034 | 0.0 | 0.03 Output | 0.00015547 | 0.00015547 | 0.00015547 | 0.0 | 0.00 Modify | 0.44103 | 0.44103 | 0.44103 | 0.0 | 0.12 Other | | 0.06472 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192444.0 ave 192444 max 192444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192444 Ave neighs/atom = 96.222000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.851937472702, Press = -1.16543213014998 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8446.8754 -8446.8754 -8511.42 -8511.42 249.79434 249.79434 23694.208 23694.208 -13.477185 -13.477185 24000 -8446.5145 -8446.5145 -8512.355 -8512.355 254.80948 254.80948 23696.213 23696.213 -308.20905 -308.20905 Loop time of 352.465 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.907 hours/ns, 2.837 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 | 351.88 | 351.88 | 351.88 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10706 | 0.10706 | 0.10706 | 0.0 | 0.03 Output | 0.00023765 | 0.00023765 | 0.00023765 | 0.0 | 0.00 Modify | 0.41652 | 0.41652 | 0.41652 | 0.0 | 0.12 Other | | 0.06408 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192522.0 ave 192522 max 192522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192522 Ave neighs/atom = 96.261000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.797640952298, Press = -0.424580936440058 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8446.5145 -8446.5145 -8512.355 -8512.355 254.80948 254.80948 23696.213 23696.213 -308.20905 -308.20905 25000 -8448.5721 -8448.5721 -8514.1731 -8514.1731 253.88265 253.88265 23687.007 23687.007 6.0505504 6.0505504 Loop time of 338.827 on 1 procs for 1000 steps with 2000 atoms Performance: 0.255 ns/day, 94.119 hours/ns, 2.951 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 | 338.27 | 338.27 | 338.27 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10541 | 0.10541 | 0.10541 | 0.0 | 0.03 Output | 0.00015139 | 0.00015139 | 0.00015139 | 0.0 | 0.00 Modify | 0.39353 | 0.39353 | 0.39353 | 0.0 | 0.12 Other | | 0.0618 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192344.0 ave 192344 max 192344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192344 Ave neighs/atom = 96.172000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.721149770896, Press = -1.7036174500528 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8448.5721 -8448.5721 -8514.1731 -8514.1731 253.88265 253.88265 23687.007 23687.007 6.0505504 6.0505504 26000 -8448.1668 -8448.1668 -8512.4263 -8512.4263 248.69067 248.69067 23709.839 23709.839 -1306.159 -1306.159 Loop time of 367.519 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 102.089 hours/ns, 2.721 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 | 366.91 | 366.91 | 366.91 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10978 | 0.10978 | 0.10978 | 0.0 | 0.03 Output | 0.00024046 | 0.00024046 | 0.00024046 | 0.0 | 0.00 Modify | 0.43829 | 0.43829 | 0.43829 | 0.0 | 0.12 Other | | 0.06551 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192792.0 ave 192792 max 192792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192792 Ave neighs/atom = 96.396000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.712941086221, Press = -0.294065234123262 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8448.1668 -8448.1668 -8512.4263 -8512.4263 248.69067 248.69067 23709.839 23709.839 -1306.159 -1306.159 27000 -8446.4697 -8446.4697 -8511.102 -8511.102 250.13361 250.13361 23656.886 23656.886 2817.9878 2817.9878 Loop time of 362.915 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.810 hours/ns, 2.755 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 | 362.3 | 362.3 | 362.3 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10968 | 0.10968 | 0.10968 | 0.0 | 0.03 Output | 0.00015941 | 0.00015941 | 0.00015941 | 0.0 | 0.00 Modify | 0.43617 | 0.43617 | 0.43617 | 0.0 | 0.12 Other | | 0.06551 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191982.0 ave 191982 max 191982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191982 Ave neighs/atom = 95.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.61850650458, Press = -1.40347736855544 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8446.4697 -8446.4697 -8511.102 -8511.102 250.13361 250.13361 23656.886 23656.886 2817.9878 2817.9878 28000 -8449.4833 -8449.4833 -8513.4375 -8513.4375 247.50949 247.50949 23719.126 23719.126 -2067.3291 -2067.3291 Loop time of 366.368 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.769 hours/ns, 2.729 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 | 365.76 | 365.76 | 365.76 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11044 | 0.11044 | 0.11044 | 0.0 | 0.03 Output | 0.00015559 | 0.00015559 | 0.00015559 | 0.0 | 0.00 Modify | 0.4354 | 0.4354 | 0.4354 | 0.0 | 0.12 Other | | 0.06467 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193282.0 ave 193282 max 193282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193282 Ave neighs/atom = 96.641000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.587550458652, Press = -1.42731629917411 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8449.4833 -8449.4833 -8513.4375 -8513.4375 247.50949 247.50949 23719.126 23719.126 -2067.3291 -2067.3291 29000 -8445.8563 -8445.8563 -8511.9416 -8511.9416 255.75673 255.75673 23672.086 23672.086 1543.4758 1543.4758 Loop time of 342.169 on 1 procs for 1000 steps with 2000 atoms Performance: 0.253 ns/day, 95.047 hours/ns, 2.923 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 | 341.61 | 341.61 | 341.61 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10384 | 0.10384 | 0.10384 | 0.0 | 0.03 Output | 0.00015405 | 0.00015405 | 0.00015405 | 0.0 | 0.00 Modify | 0.39557 | 0.39557 | 0.39557 | 0.0 | 0.12 Other | | 0.0614 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191972.0 ave 191972 max 191972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191972 Ave neighs/atom = 95.986000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.581984847534, Press = 0.651562802304806 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8445.8563 -8445.8563 -8511.9416 -8511.9416 255.75673 255.75673 23672.086 23672.086 1543.4758 1543.4758 30000 -8448.7761 -8448.7761 -8514.0533 -8514.0533 252.62941 252.62941 23703.762 23703.762 -1089.815 -1089.815 Loop time of 316.778 on 1 procs for 1000 steps with 2000 atoms Performance: 0.273 ns/day, 87.994 hours/ns, 3.157 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 316.27 | 316.27 | 316.27 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097612 | 0.097612 | 0.097612 | 0.0 | 0.03 Output | 0.00015584 | 0.00015584 | 0.00015584 | 0.0 | 0.00 Modify | 0.3524 | 0.3524 | 0.3524 | 0.0 | 0.11 Other | | 0.05859 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193032.0 ave 193032 max 193032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193032 Ave neighs/atom = 96.516000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.593027212073, Press = -2.90539944991372 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8448.7761 -8448.7761 -8514.0533 -8514.0533 252.62941 252.62941 23703.762 23703.762 -1089.815 -1089.815 31000 -8447.3561 -8447.3561 -8511.5927 -8511.5927 248.60263 248.60263 23693.346 23693.346 48.204441 48.204441 Loop time of 315.498 on 1 procs for 1000 steps with 2000 atoms Performance: 0.274 ns/day, 87.638 hours/ns, 3.170 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 | 314.99 | 314.99 | 314.99 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097631 | 0.097631 | 0.097631 | 0.0 | 0.03 Output | 0.00015814 | 0.00015814 | 0.00015814 | 0.0 | 0.00 Modify | 0.3532 | 0.3532 | 0.3532 | 0.0 | 0.11 Other | | 0.05921 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192432.0 ave 192432 max 192432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192432 Ave neighs/atom = 96.216000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.615485509342, Press = 1.88398314108252 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8447.3561 -8447.3561 -8511.5927 -8511.5927 248.60263 248.60263 23693.346 23693.346 48.204441 48.204441 32000 -8449.3439 -8449.3439 -8513.4963 -8513.4963 248.2763 248.2763 23669.819 23669.819 1424.2592 1424.2592 Loop time of 349.098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.247 ns/day, 96.972 hours/ns, 2.865 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 | 348.52 | 348.52 | 348.52 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10564 | 0.10564 | 0.10564 | 0.0 | 0.03 Output | 0.00019772 | 0.00019772 | 0.00019772 | 0.0 | 0.00 Modify | 0.40787 | 0.40787 | 0.40787 | 0.0 | 0.12 Other | | 0.06284 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192466.0 ave 192466 max 192466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192466 Ave neighs/atom = 96.233000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.629254393104, Press = -2.0545021829502 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8449.3439 -8449.3439 -8513.4963 -8513.4963 248.2763 248.2763 23669.819 23669.819 1424.2592 1424.2592 33000 -8448.9351 -8448.9351 -8513.8545 -8513.8545 251.24466 251.24466 23712.926 23712.926 -1708.7063 -1708.7063 Loop time of 366.232 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.731 hours/ns, 2.731 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 | 365.62 | 365.62 | 365.62 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10947 | 0.10947 | 0.10947 | 0.0 | 0.03 Output | 0.00015713 | 0.00015713 | 0.00015713 | 0.0 | 0.00 Modify | 0.43569 | 0.43569 | 0.43569 | 0.0 | 0.12 Other | | 0.06467 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193092.0 ave 193092 max 193092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193092 Ave neighs/atom = 96.546000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.629438688743, Press = -0.18756780299794 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8448.9351 -8448.9351 -8513.8545 -8513.8545 251.24466 251.24466 23712.926 23712.926 -1708.7063 -1708.7063 34000 -8447.0261 -8447.0261 -8514.3077 -8514.3077 260.38691 260.38691 23676.823 23676.823 858.90154 858.90154 Loop time of 365.072 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.409 hours/ns, 2.739 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 | 364.46 | 364.46 | 364.46 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10924 | 0.10924 | 0.10924 | 0.0 | 0.03 Output | 0.0001882 | 0.0001882 | 0.0001882 | 0.0 | 0.00 Modify | 0.43294 | 0.43294 | 0.43294 | 0.0 | 0.12 Other | | 0.06488 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191908.0 ave 191908 max 191908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191908 Ave neighs/atom = 95.954000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.562901101626, Press = -0.666111262263668 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8447.0261 -8447.0261 -8514.3077 -8514.3077 260.38691 260.38691 23676.823 23676.823 858.90154 858.90154 35000 -8449.8654 -8449.8654 -8515.3059 -8515.3059 253.26152 253.26152 23695.003 23695.003 -711.52086 -711.52086 Loop time of 340.851 on 1 procs for 1000 steps with 2000 atoms Performance: 0.253 ns/day, 94.681 hours/ns, 2.934 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 | 340.29 | 340.29 | 340.29 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10334 | 0.10334 | 0.10334 | 0.0 | 0.03 Output | 0.00015533 | 0.00015533 | 0.00015533 | 0.0 | 0.00 Modify | 0.39655 | 0.39655 | 0.39655 | 0.0 | 0.12 Other | | 0.06273 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192944.0 ave 192944 max 192944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192944 Ave neighs/atom = 96.472000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.543440514473, Press = -0.829184150808906 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8449.8654 -8449.8654 -8515.3059 -8515.3059 253.26152 253.26152 23695.003 23695.003 -711.52086 -711.52086 36000 -8446.611 -8446.611 -8512.4118 -8512.4118 254.65575 254.65575 23691.634 23691.634 -9.3675918 -9.3675918 Loop time of 330.601 on 1 procs for 1000 steps with 2000 atoms Performance: 0.261 ns/day, 91.834 hours/ns, 3.025 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 | 330.06 | 330.06 | 330.06 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10032 | 0.10032 | 0.10032 | 0.0 | 0.03 Output | 0.00020074 | 0.00020074 | 0.00020074 | 0.0 | 0.00 Modify | 0.37783 | 0.37783 | 0.37783 | 0.0 | 0.11 Other | | 0.06096 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192542.0 ave 192542 max 192542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192542 Ave neighs/atom = 96.271000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.558196022555, Press = -0.568375021363216 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8446.611 -8446.611 -8512.4118 -8512.4118 254.65575 254.65575 23691.634 23691.634 -9.3675918 -9.3675918 37000 -8444.5871 -8444.5871 -8512.6848 -8512.6848 263.54518 263.54518 23704.35 23704.35 -730.11334 -730.11334 Loop time of 345.847 on 1 procs for 1000 steps with 2000 atoms Performance: 0.250 ns/day, 96.069 hours/ns, 2.891 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 | 345.28 | 345.28 | 345.28 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10475 | 0.10475 | 0.10475 | 0.0 | 0.03 Output | 0.00015439 | 0.00015439 | 0.00015439 | 0.0 | 0.00 Modify | 0.40061 | 0.40061 | 0.40061 | 0.0 | 0.12 Other | | 0.06275 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192530.0 ave 192530 max 192530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192530 Ave neighs/atom = 96.265000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.592837170663, Press = -1.05966807756144 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8444.5871 -8444.5871 -8512.6848 -8512.6848 263.54518 263.54518 23704.35 23704.35 -730.11334 -730.11334 38000 -8447.2688 -8447.2688 -8512.2919 -8512.2919 251.64624 251.64624 23686.879 23686.879 405.84843 405.84843 Loop time of 347.179 on 1 procs for 1000 steps with 2000 atoms Performance: 0.249 ns/day, 96.439 hours/ns, 2.880 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 | 346.6 | 346.6 | 346.6 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10536 | 0.10536 | 0.10536 | 0.0 | 0.03 Output | 0.00018486 | 0.00018486 | 0.00018486 | 0.0 | 0.00 Modify | 0.40515 | 0.40515 | 0.40515 | 0.0 | 0.12 Other | | 0.06337 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192256.0 ave 192256 max 192256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192256 Ave neighs/atom = 96.128000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.672558983041, Press = -0.640070510942745 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8447.2688 -8447.2688 -8512.2919 -8512.2919 251.64624 251.64624 23686.879 23686.879 405.84843 405.84843 39000 -8449.4024 -8449.4024 -8514.7269 -8514.7269 252.81267 252.81267 23692.664 23692.664 -524.90369 -524.90369 Loop time of 366.236 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.732 hours/ns, 2.730 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 | 365.63 | 365.63 | 365.63 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10976 | 0.10976 | 0.10976 | 0.0 | 0.03 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.43487 | 0.43487 | 0.43487 | 0.0 | 0.12 Other | | 0.06525 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192636.0 ave 192636 max 192636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192636 Ave neighs/atom = 96.318000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.641905826862, Press = -1.26415044823125 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8449.4024 -8449.4024 -8514.7269 -8514.7269 252.81267 252.81267 23692.664 23692.664 -524.90369 -524.90369 40000 -8446.05 -8446.05 -8512.0858 -8512.0858 255.56508 255.56508 23712.725 23712.725 -1253.3894 -1253.3894 Loop time of 362.689 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.747 hours/ns, 2.757 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 | 362.08 | 362.08 | 362.08 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11 | 0.11 | 0.11 | 0.0 | 0.03 Output | 0.00015741 | 0.00015741 | 0.00015741 | 0.0 | 0.00 Modify | 0.43167 | 0.43167 | 0.43167 | 0.0 | 0.12 Other | | 0.06502 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192794.0 ave 192794 max 192794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192794 Ave neighs/atom = 96.397000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.627641745071, Press = 0.747393690657055 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8446.05 -8446.05 -8512.0858 -8512.0858 255.56508 255.56508 23712.725 23712.725 -1253.3894 -1253.3894 41000 -8449.7243 -8449.7243 -8514.7707 -8514.7707 251.73611 251.73611 23643.478 23643.478 3038.2657 3038.2657 Loop time of 367.465 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 102.073 hours/ns, 2.721 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 | 366.85 | 366.85 | 366.85 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11011 | 0.11011 | 0.11011 | 0.0 | 0.03 Output | 0.00020004 | 0.00020004 | 0.00020004 | 0.0 | 0.00 Modify | 0.43924 | 0.43924 | 0.43924 | 0.0 | 0.12 Other | | 0.06502 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192136.0 ave 192136 max 192136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192136 Ave neighs/atom = 96.068000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.601101498358, Press = -1.96434082865625 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8449.7243 -8449.7243 -8514.7707 -8514.7707 251.73611 251.73611 23643.478 23643.478 3038.2657 3038.2657 42000 -8445.418 -8445.418 -8511.091 -8511.091 254.16144 254.16144 23725.682 23725.682 -2137.9428 -2137.9428 Loop time of 334.23 on 1 procs for 1000 steps with 2000 atoms Performance: 0.259 ns/day, 92.842 hours/ns, 2.992 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 | 333.68 | 333.68 | 333.68 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10176 | 0.10176 | 0.10176 | 0.0 | 0.03 Output | 0.00019724 | 0.00019724 | 0.00019724 | 0.0 | 0.00 Modify | 0.3859 | 0.3859 | 0.3859 | 0.0 | 0.12 Other | | 0.06126 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193928.0 ave 193928 max 193928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193928 Ave neighs/atom = 96.964000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.621628345461, Press = -0.242926658881718 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8445.418 -8445.418 -8511.091 -8511.091 254.16144 254.16144 23725.682 23725.682 -2137.9428 -2137.9428 43000 -8448.0173 -8448.0173 -8513.3339 -8513.3339 252.782 252.782 23670.065 23670.065 1398.6919 1398.6919 Loop time of 361.134 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.315 hours/ns, 2.769 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 360.53 | 360.53 | 360.53 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10848 | 0.10848 | 0.10848 | 0.0 | 0.03 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.42817 | 0.42817 | 0.42817 | 0.0 | 0.12 Other | | 0.0645 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191820.0 ave 191820 max 191820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191820 Ave neighs/atom = 95.910000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.648186730152, Press = -0.358426110514327 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8448.0173 -8448.0173 -8513.3339 -8513.3339 252.782 252.782 23670.065 23670.065 1398.6919 1398.6919 44000 -8448.4181 -8448.4181 -8514.879 -8514.879 257.21086 257.21086 23710.953 23710.953 -1769.8172 -1769.8172 Loop time of 366.543 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.818 hours/ns, 2.728 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 | 365.93 | 365.93 | 365.93 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1104 | 0.1104 | 0.1104 | 0.0 | 0.03 Output | 0.00015403 | 0.00015403 | 0.00015403 | 0.0 | 0.00 Modify | 0.43854 | 0.43854 | 0.43854 | 0.0 | 0.12 Other | | 0.06542 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193184.0 ave 193184 max 193184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193184 Ave neighs/atom = 96.592000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.642150672096, Press = -1.28545307085162 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8448.4181 -8448.4181 -8514.879 -8514.879 257.21086 257.21086 23710.953 23710.953 -1769.8172 -1769.8172 45000 -8449.4779 -8449.4779 -8513.9247 -8513.9247 249.41613 249.41613 23672.882 23672.882 1048.7783 1048.7783 Loop time of 365.819 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.616 hours/ns, 2.734 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 | 365.21 | 365.21 | 365.21 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11047 | 0.11047 | 0.11047 | 0.0 | 0.03 Output | 0.00015547 | 0.00015547 | 0.00015547 | 0.0 | 0.00 Modify | 0.4371 | 0.4371 | 0.4371 | 0.0 | 0.12 Other | | 0.06529 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192274.0 ave 192274 max 192274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192274 Ave neighs/atom = 96.137000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.670056778204, Press = 0.579235475861044 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8449.4779 -8449.4779 -8513.9247 -8513.9247 249.41613 249.41613 23672.882 23672.882 1048.7783 1048.7783 46000 -8447.35 -8447.35 -8513.0109 -8513.0109 254.11459 254.11459 23690.908 23690.908 -75.605882 -75.605882 Loop time of 324.343 on 1 procs for 1000 steps with 2000 atoms Performance: 0.266 ns/day, 90.095 hours/ns, 3.083 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 | 323.82 | 323.82 | 323.82 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099534 | 0.099534 | 0.099534 | 0.0 | 0.03 Output | 0.00015423 | 0.00015423 | 0.00015423 | 0.0 | 0.00 Modify | 0.36741 | 0.36741 | 0.36741 | 0.0 | 0.11 Other | | 0.05897 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192904.0 ave 192904 max 192904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192904 Ave neighs/atom = 96.452000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.665804043131, Press = -2.0494034265697 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8447.35 -8447.35 -8513.0109 -8513.0109 254.11459 254.11459 23690.908 23690.908 -75.605882 -75.605882 47000 -8447.1995 -8447.1995 -8513.3747 -8513.3747 256.1047 256.1047 23706.02 23706.02 -1202.5144 -1202.5144 Loop time of 352.159 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.822 hours/ns, 2.840 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 | 351.58 | 351.58 | 351.58 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1059 | 0.1059 | 0.1059 | 0.0 | 0.03 Output | 0.00015839 | 0.00015839 | 0.00015839 | 0.0 | 0.00 Modify | 0.41027 | 0.41027 | 0.41027 | 0.0 | 0.12 Other | | 0.0636 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192504.0 ave 192504 max 192504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192504 Ave neighs/atom = 96.252000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.702479013571, Press = 0.512103828439242 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8447.1995 -8447.1995 -8513.3747 -8513.3747 256.1047 256.1047 23706.02 23706.02 -1202.5144 -1202.5144 48000 -8447.693 -8447.693 -8513.1166 -8513.1166 253.19617 253.19617 23660.949 23660.949 2053.2885 2053.2885 Loop time of 357.454 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.293 hours/ns, 2.798 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 | 356.86 | 356.86 | 356.86 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10722 | 0.10722 | 0.10722 | 0.0 | 0.03 Output | 0.00015339 | 0.00015339 | 0.00015339 | 0.0 | 0.00 Modify | 0.41894 | 0.41894 | 0.41894 | 0.0 | 0.12 Other | | 0.06441 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192112.0 ave 192112 max 192112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192112 Ave neighs/atom = 96.056000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.742554142485, Press = -1.17500739251885 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8447.693 -8447.693 -8513.1166 -8513.1166 253.19617 253.19617 23660.949 23660.949 2053.2885 2053.2885 49000 -8446.2105 -8446.2105 -8511.7507 -8511.7507 253.64737 253.64737 23714.604 23714.604 -1438.4917 -1438.4917 Loop time of 368.279 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 102.300 hours/ns, 2.715 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 | 367.67 | 367.67 | 367.67 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10981 | 0.10981 | 0.10981 | 0.0 | 0.03 Output | 0.00023349 | 0.00023349 | 0.00023349 | 0.0 | 0.00 Modify | 0.43814 | 0.43814 | 0.43814 | 0.0 | 0.12 Other | | 0.06589 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193454.0 ave 193454 max 193454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193454 Ave neighs/atom = 96.727000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.793958496923, Press = -0.57662399264484 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8446.2105 -8446.2105 -8511.7507 -8511.7507 253.64737 253.64737 23714.604 23714.604 -1438.4917 -1438.4917 50000 -8448.6962 -8448.6962 -8514.1347 -8514.1347 253.25383 253.25383 23671.254 23671.254 1151.2675 1151.2675 Loop time of 356.935 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.149 hours/ns, 2.802 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 | 356.34 | 356.34 | 356.34 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10776 | 0.10776 | 0.10776 | 0.0 | 0.03 Output | 0.00015494 | 0.00015494 | 0.00015494 | 0.0 | 0.00 Modify | 0.42394 | 0.42394 | 0.42394 | 0.0 | 0.12 Other | | 0.06408 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191816.0 ave 191816 max 191816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191816 Ave neighs/atom = 95.908000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.787933924394, Press = -0.163594398748032 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8448.6962 -8448.6962 -8514.1347 -8514.1347 253.25383 253.25383 23671.254 23671.254 1151.2675 1151.2675 51000 -8449.2417 -8449.2417 -8513.943 -8513.943 250.40095 250.40095 23703.805 23703.805 -1153.9424 -1153.9424 Loop time of 363.258 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.905 hours/ns, 2.753 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 | 362.65 | 362.65 | 362.65 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1099 | 0.1099 | 0.1099 | 0.0 | 0.03 Output | 0.00020102 | 0.00020102 | 0.00020102 | 0.0 | 0.00 Modify | 0.43141 | 0.43141 | 0.43141 | 0.0 | 0.12 Other | | 0.06536 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192834.0 ave 192834 max 192834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192834 Ave neighs/atom = 96.417000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.797985053804, Press = -1.57085219763687 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8449.2417 -8449.2417 -8513.943 -8513.943 250.40095 250.40095 23703.805 23703.805 -1153.9424 -1153.9424 52000 -8447.3006 -8447.3006 -8512.0864 -8512.0864 250.72778 250.72778 23685.211 23685.211 544.20512 544.20512 Loop time of 359.524 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 99.868 hours/ns, 2.781 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 | 358.93 | 358.93 | 358.93 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10769 | 0.10769 | 0.10769 | 0.0 | 0.03 Output | 0.0002132 | 0.0002132 | 0.0002132 | 0.0 | 0.00 Modify | 0.42313 | 0.42313 | 0.42313 | 0.0 | 0.12 Other | | 0.06446 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192470.0 ave 192470 max 192470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192470 Ave neighs/atom = 96.235000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.753038607272, Press = 0.949451201986467 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8447.3006 -8447.3006 -8512.0864 -8512.0864 250.72778 250.72778 23685.211 23685.211 544.20512 544.20512 53000 -8448.7516 -8448.7516 -8513.4208 -8513.4208 250.27626 250.27626 23679.702 23679.702 746.70741 746.70741 Loop time of 354.222 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.395 hours/ns, 2.823 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 | 353.64 | 353.64 | 353.64 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10485 | 0.10485 | 0.10485 | 0.0 | 0.03 Output | 0.00015365 | 0.00015365 | 0.00015365 | 0.0 | 0.00 Modify | 0.41297 | 0.41297 | 0.41297 | 0.0 | 0.12 Other | | 0.06343 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192846.0 ave 192846 max 192846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192846 Ave neighs/atom = 96.423000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.75408009062, Press = -1.96631586955317 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8448.7516 -8448.7516 -8513.4208 -8513.4208 250.27626 250.27626 23679.702 23679.702 746.70741 746.70741 54000 -8445.0874 -8445.0874 -8512.0949 -8512.0949 259.32601 259.32601 23715.19 23715.19 -1470.6966 -1470.6966 Loop time of 323.361 on 1 procs for 1000 steps with 2000 atoms Performance: 0.267 ns/day, 89.822 hours/ns, 3.093 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 | 322.84 | 322.84 | 322.84 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097266 | 0.097266 | 0.097266 | 0.0 | 0.03 Output | 0.00015543 | 0.00015543 | 0.00015543 | 0.0 | 0.00 Modify | 0.36659 | 0.36659 | 0.36659 | 0.0 | 0.11 Other | | 0.06178 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192834.0 ave 192834 max 192834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192834 Ave neighs/atom = 96.417000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.787195106477, Press = 0.472370053483349 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8445.0874 -8445.0874 -8512.0949 -8512.0949 259.32601 259.32601 23715.19 23715.19 -1470.6966 -1470.6966 55000 -8447.8442 -8447.8442 -8513.5671 -8513.5671 254.35457 254.35457 23677.05 23677.05 889.73794 889.73794 Loop time of 321.493 on 1 procs for 1000 steps with 2000 atoms Performance: 0.269 ns/day, 89.304 hours/ns, 3.110 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 | 320.97 | 320.97 | 320.97 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098358 | 0.098358 | 0.098358 | 0.0 | 0.03 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.3635 | 0.3635 | 0.3635 | 0.0 | 0.11 Other | | 0.05968 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191982.0 ave 191982 max 191982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191982 Ave neighs/atom = 95.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.812195536988, Press = -0.743592906247225 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8447.8442 -8447.8442 -8513.5671 -8513.5671 254.35457 254.35457 23677.05 23677.05 889.73794 889.73794 56000 -8445.4747 -8445.4747 -8511.5813 -8511.5813 255.83927 255.83927 23718.034 23718.034 -1639.3357 -1639.3357 Loop time of 348.199 on 1 procs for 1000 steps with 2000 atoms Performance: 0.248 ns/day, 96.722 hours/ns, 2.872 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 | 347.63 | 347.63 | 347.63 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10353 | 0.10353 | 0.10353 | 0.0 | 0.03 Output | 0.00015619 | 0.00015619 | 0.00015619 | 0.0 | 0.00 Modify | 0.40422 | 0.40422 | 0.40422 | 0.0 | 0.12 Other | | 0.06287 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193000.0 ave 193000 max 193000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193000 Ave neighs/atom = 96.500000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.857770244223, Press = -0.763950553488178 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8445.4747 -8445.4747 -8511.5813 -8511.5813 255.83927 255.83927 23718.034 23718.034 -1639.3357 -1639.3357 57000 -8448.3833 -8448.3833 -8513.5625 -8513.5625 252.25035 252.25035 23669.107 23669.107 1505.058 1505.058 Loop time of 333.628 on 1 procs for 1000 steps with 2000 atoms Performance: 0.259 ns/day, 92.674 hours/ns, 2.997 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 | 333.08 | 333.08 | 333.08 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10116 | 0.10116 | 0.10116 | 0.0 | 0.03 Output | 0.0001572 | 0.0001572 | 0.0001572 | 0.0 | 0.00 Modify | 0.38179 | 0.38179 | 0.38179 | 0.0 | 0.11 Other | | 0.06122 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191992.0 ave 191992 max 191992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191992 Ave neighs/atom = 95.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.874779503745, Press = 0.0616269055044602 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8448.3833 -8448.3833 -8513.5625 -8513.5625 252.25035 252.25035 23669.107 23669.107 1505.058 1505.058 58000 -8448.9512 -8448.9512 -8512.7417 -8512.7417 246.87581 246.87581 23718.581 23718.581 -2010.9714 -2010.9714 Loop time of 362.948 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.819 hours/ns, 2.755 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 | 362.34 | 362.34 | 362.34 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10838 | 0.10838 | 0.10838 | 0.0 | 0.03 Output | 0.00015379 | 0.00015379 | 0.00015379 | 0.0 | 0.00 Modify | 0.4348 | 0.4348 | 0.4348 | 0.0 | 0.12 Other | | 0.06521 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193158.0 ave 193158 max 193158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193158 Ave neighs/atom = 96.579000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.908085332994, Press = -2.18337305785362 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8448.9512 -8448.9512 -8512.7417 -8512.7417 246.87581 246.87581 23718.581 23718.581 -2010.9714 -2010.9714 59000 -8448.3964 -8448.3964 -8513.3499 -8513.3499 251.37678 251.37678 23687.884 23687.884 172.48631 172.48631 Loop time of 342.498 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.138 hours/ns, 2.920 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 | 341.92 | 341.92 | 341.92 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10382 | 0.10382 | 0.10382 | 0.0 | 0.03 Output | 0.00015405 | 0.00015405 | 0.00015405 | 0.0 | 0.00 Modify | 0.4065 | 0.4065 | 0.4065 | 0.0 | 0.12 Other | | 0.06276 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191672.0 ave 191672 max 191672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191672 Ave neighs/atom = 95.836000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.89522902576, Press = 1.43112016439426 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8448.3964 -8448.3964 -8513.3499 -8513.3499 251.37678 251.37678 23687.884 23687.884 172.48631 172.48631 60000 -8447.5313 -8447.5313 -8513.3124 -8513.3124 254.57974 254.57974 23682.251 23682.251 633.59801 633.59801 Loop time of 320.882 on 1 procs for 1000 steps with 2000 atoms Performance: 0.269 ns/day, 89.134 hours/ns, 3.116 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 | 320.36 | 320.36 | 320.36 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097619 | 0.097619 | 0.097619 | 0.0 | 0.03 Output | 0.00015323 | 0.00015323 | 0.00015323 | 0.0 | 0.00 Modify | 0.36202 | 0.36202 | 0.36202 | 0.0 | 0.11 Other | | 0.05951 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192730.0 ave 192730 max 192730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192730 Ave neighs/atom = 96.365000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90194893245, Press = -1.14857226972871 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8447.5313 -8447.5313 -8513.3124 -8513.3124 254.57974 254.57974 23682.251 23682.251 633.59801 633.59801 61000 -8447.911 -8447.911 -8514.4825 -8514.4825 257.63839 257.63839 23702.352 23702.352 -1069.1545 -1069.1545 Loop time of 314.512 on 1 procs for 1000 steps with 2000 atoms Performance: 0.275 ns/day, 87.365 hours/ns, 3.180 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 | 314.01 | 314.01 | 314.01 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09543 | 0.09543 | 0.09543 | 0.0 | 0.03 Output | 0.00015656 | 0.00015656 | 0.00015656 | 0.0 | 0.00 Modify | 0.35039 | 0.35039 | 0.35039 | 0.0 | 0.11 Other | | 0.05857 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192974.0 ave 192974 max 192974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192974 Ave neighs/atom = 96.487000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.865837471759, Press = 0.103280902277257 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8447.911 -8447.911 -8514.4825 -8514.4825 257.63839 257.63839 23702.352 23702.352 -1069.1545 -1069.1545 62000 -8448.3841 -8448.3841 -8511.9313 -8511.9313 245.93416 245.93416 23669.374 23669.374 1694.5702 1694.5702 Loop time of 313.973 on 1 procs for 1000 steps with 2000 atoms Performance: 0.275 ns/day, 87.215 hours/ns, 3.185 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 | 313.47 | 313.47 | 313.47 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096057 | 0.096057 | 0.096057 | 0.0 | 0.03 Output | 0.00015366 | 0.00015366 | 0.00015366 | 0.0 | 0.00 Modify | 0.35039 | 0.35039 | 0.35039 | 0.0 | 0.11 Other | | 0.05806 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192610.0 ave 192610 max 192610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192610 Ave neighs/atom = 96.305000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.877448842005, Press = -0.736855027332732 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8448.3841 -8448.3841 -8511.9313 -8511.9313 245.93416 245.93416 23669.374 23669.374 1694.5702 1694.5702 63000 -8449.1249 -8449.1249 -8513.1149 -8513.1149 247.64806 247.64806 23732.651 23732.651 -3068.3225 -3068.3225 Loop time of 341.14 on 1 procs for 1000 steps with 2000 atoms Performance: 0.253 ns/day, 94.761 hours/ns, 2.931 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 | 340.58 | 340.58 | 340.58 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10172 | 0.10172 | 0.10172 | 0.0 | 0.03 Output | 0.00021131 | 0.00021131 | 0.00021131 | 0.0 | 0.00 Modify | 0.39439 | 0.39439 | 0.39439 | 0.0 | 0.12 Other | | 0.0619 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193132.0 ave 193132 max 193132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193132 Ave neighs/atom = 96.566000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.885780663818, Press = -0.302543804720531 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8449.1249 -8449.1249 -8513.1149 -8513.1149 247.64806 247.64806 23732.651 23732.651 -3068.3225 -3068.3225 64000 -8444.1494 -8444.1494 -8511.217 -8511.217 259.55854 259.55854 23637.858 23637.858 4221.1794 4221.1794 Loop time of 364.128 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.147 hours/ns, 2.746 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 | 363.51 | 363.51 | 363.51 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10898 | 0.10898 | 0.10898 | 0.0 | 0.03 Output | 0.00015284 | 0.00015284 | 0.00015284 | 0.0 | 0.00 Modify | 0.44198 | 0.44198 | 0.44198 | 0.0 | 0.12 Other | | 0.06527 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191450.0 ave 191450 max 191450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191450 Ave neighs/atom = 95.725000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.908712403317, Press = 0.415546439020733 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8444.1494 -8444.1494 -8511.217 -8511.217 259.55854 259.55854 23637.858 23637.858 4221.1794 4221.1794 65000 -8448.7181 -8448.7181 -8513.5116 -8513.5116 250.75774 250.75774 23714.539 23714.539 -1845.0342 -1845.0342 Loop time of 342.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.072 hours/ns, 2.922 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 | 341.7 | 341.7 | 341.7 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10282 | 0.10282 | 0.10282 | 0.0 | 0.03 Output | 0.0001983 | 0.0001983 | 0.0001983 | 0.0 | 0.00 Modify | 0.39624 | 0.39624 | 0.39624 | 0.0 | 0.12 Other | | 0.06275 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193672.0 ave 193672 max 193672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193672 Ave neighs/atom = 96.836000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.92629214844, Press = -0.941808028076645 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8448.7181 -8448.7181 -8513.5116 -8513.5116 250.75774 250.75774 23714.539 23714.539 -1845.0342 -1845.0342 66000 -8444.4999 -8444.4999 -8512.2742 -8512.2742 262.29362 262.29362 23685.504 23685.504 644.43832 644.43832 Loop time of 364.29 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.192 hours/ns, 2.745 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 | 363.68 | 363.68 | 363.68 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10798 | 0.10798 | 0.10798 | 0.0 | 0.03 Output | 0.00023944 | 0.00023944 | 0.00023944 | 0.0 | 0.00 Modify | 0.43317 | 0.43317 | 0.43317 | 0.0 | 0.12 Other | | 0.06547 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191892.0 ave 191892 max 191892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191892 Ave neighs/atom = 95.946000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.940501281617, Press = 0.495461067422265 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8444.4999 -8444.4999 -8512.2742 -8512.2742 262.29362 262.29362 23685.504 23685.504 644.43832 644.43832 67000 -8448.2004 -8448.2004 -8512.7426 -8512.7426 249.785 249.785 23682.279 23682.279 580.10857 580.10857 Loop time of 340.521 on 1 procs for 1000 steps with 2000 atoms Performance: 0.254 ns/day, 94.589 hours/ns, 2.937 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 | 339.96 | 339.96 | 339.96 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10245 | 0.10245 | 0.10245 | 0.0 | 0.03 Output | 0.00018781 | 0.00018781 | 0.00018781 | 0.0 | 0.00 Modify | 0.3955 | 0.3955 | 0.3955 | 0.0 | 0.12 Other | | 0.06244 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192564.0 ave 192564 max 192564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192564 Ave neighs/atom = 96.282000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.972791681157, Press = -1.02169977936397 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8448.2004 -8448.2004 -8512.7426 -8512.7426 249.785 249.785 23682.279 23682.279 580.10857 580.10857 68000 -8444.965 -8444.965 -8511.0904 -8511.0904 255.91231 255.91231 23717.35 23717.35 -1548.369 -1548.369 Loop time of 353.01 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 98.058 hours/ns, 2.833 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 | 352.42 | 352.42 | 352.42 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10505 | 0.10505 | 0.10505 | 0.0 | 0.03 Output | 0.00015429 | 0.00015429 | 0.00015429 | 0.0 | 0.00 Modify | 0.41652 | 0.41652 | 0.41652 | 0.0 | 0.12 Other | | 0.0642 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192702.0 ave 192702 max 192702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192702 Ave neighs/atom = 96.351000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.003605855521, Press = 0.248806728074361 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8444.965 -8444.965 -8511.0904 -8511.0904 255.91231 255.91231 23717.35 23717.35 -1548.369 -1548.369 69000 -8446.3394 -8446.3394 -8513.5712 -8513.5712 260.19403 260.19403 23675.286 23675.286 1027.3135 1027.3135 Loop time of 313.166 on 1 procs for 1000 steps with 2000 atoms Performance: 0.276 ns/day, 86.991 hours/ns, 3.193 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 | 312.66 | 312.66 | 312.66 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094936 | 0.094936 | 0.094936 | 0.0 | 0.03 Output | 0.00018928 | 0.00018928 | 0.00018928 | 0.0 | 0.00 Modify | 0.35055 | 0.35055 | 0.35055 | 0.0 | 0.11 Other | | 0.05902 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191862.0 ave 191862 max 191862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191862 Ave neighs/atom = 95.931000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.997402771325, Press = -0.433648213796524 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8446.3394 -8446.3394 -8513.5712 -8513.5712 260.19403 260.19403 23675.286 23675.286 1027.3135 1027.3135 70000 -8449.3147 -8449.3147 -8514.7453 -8514.7453 253.22323 253.22323 23703.235 23703.235 -1254.1174 -1254.1174 Loop time of 317.553 on 1 procs for 1000 steps with 2000 atoms Performance: 0.272 ns/day, 88.209 hours/ns, 3.149 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 | 317.04 | 317.04 | 317.04 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096634 | 0.096634 | 0.096634 | 0.0 | 0.03 Output | 0.00015582 | 0.00015582 | 0.00015582 | 0.0 | 0.00 Modify | 0.35428 | 0.35428 | 0.35428 | 0.0 | 0.11 Other | | 0.05821 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192842.0 ave 192842 max 192842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192842 Ave neighs/atom = 96.421000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.978945193802, Press = -0.416491728971716 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8449.3147 -8449.3147 -8514.7453 -8514.7453 253.22323 253.22323 23703.235 23703.235 -1254.1174 -1254.1174 71000 -8448.261 -8448.261 -8513.0919 -8513.0919 250.90245 250.90245 23679.819 23679.819 708.83702 708.83702 Loop time of 316.79 on 1 procs for 1000 steps with 2000 atoms Performance: 0.273 ns/day, 87.997 hours/ns, 3.157 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 316.28 | 316.28 | 316.28 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09602 | 0.09602 | 0.09602 | 0.0 | 0.03 Output | 0.00019415 | 0.00019415 | 0.00019415 | 0.0 | 0.00 Modify | 0.35357 | 0.35357 | 0.35357 | 0.0 | 0.11 Other | | 0.05825 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192250.0 ave 192250 max 192250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192250 Ave neighs/atom = 96.125000 Neighbor list builds = 0 Dangerous builds = 0 23691.158209437 LAMMPS calculation completed