LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.3030000 3.3030000 3.3030000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.030000 33.030000 33.030000) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.030000 33.030000 33.030000) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 36035.0999600026 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_112077942578_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16099.085 -16099.085 -16180 -16180 313.15 313.15 36035.1 36035.1 2398.3751 2398.3751 1000 -16019.971 -16019.971 -16104.74 -16104.74 328.06371 328.06371 36384.132 36384.132 -3919.729 -3919.729 Loop time of 160.646 on 1 procs for 1000 steps with 2000 atoms Performance: 0.538 ns/day, 44.624 hours/ns, 6.225 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.11 | 160.11 | 160.11 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10339 | 0.10339 | 0.10339 | 0.0 | 0.06 Output | 0.00020754 | 0.00020754 | 0.00020754 | 0.0 | 0.00 Modify | 0.36686 | 0.36686 | 0.36686 | 0.0 | 0.23 Other | | 0.06128 | | | 0.04 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: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16019.971 -16019.971 -16104.74 -16104.74 328.06371 328.06371 36384.132 36384.132 -3919.729 -3919.729 2000 -16018.909 -16018.909 -16098.325 -16098.325 307.34984 307.34984 36338.611 36338.611 -354.974 -354.974 Loop time of 168.797 on 1 procs for 1000 steps with 2000 atoms Performance: 0.512 ns/day, 46.888 hours/ns, 5.924 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 | 168.21 | 168.21 | 168.21 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11045 | 0.11045 | 0.11045 | 0.0 | 0.07 Output | 0.00024162 | 0.00024162 | 0.00024162 | 0.0 | 0.00 Modify | 0.4076 | 0.4076 | 0.4076 | 0.0 | 0.24 Other | | 0.06502 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4253.00 ave 4253 max 4253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262806.0 ave 262806 max 262806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262806 Ave neighs/atom = 131.40300 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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16018.909 -16018.909 -16098.325 -16098.325 307.34984 307.34984 36338.611 36338.611 -354.974 -354.974 3000 -16024.14 -16024.14 -16101.026 -16101.026 297.55588 297.55588 36302.11 36302.11 703.67966 703.67966 Loop time of 173.27 on 1 procs for 1000 steps with 2000 atoms Performance: 0.499 ns/day, 48.131 hours/ns, 5.771 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 | 172.67 | 172.67 | 172.67 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11387 | 0.11387 | 0.11387 | 0.0 | 0.07 Output | 0.00023704 | 0.00023704 | 0.00023704 | 0.0 | 0.00 Modify | 0.41956 | 0.41956 | 0.41956 | 0.0 | 0.24 Other | | 0.06652 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4258.00 ave 4258 max 4258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262840.0 ave 262840 max 262840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262840 Ave neighs/atom = 131.42000 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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16042.909 -16042.909 -16109.464 -16109.464 257.57393 257.57393 36302.019 36302.019 -787.59291 -787.59291 4000 -16041.187 -16041.187 -16111.011 -16111.011 270.22361 270.22361 36280.974 36280.974 -33.062924 -33.062924 Loop time of 174.661 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.517 hours/ns, 5.725 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 | 174.06 | 174.06 | 174.06 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11333 | 0.11333 | 0.11333 | 0.0 | 0.06 Output | 0.00023401 | 0.00023401 | 0.00023401 | 0.0 | 0.00 Modify | 0.42126 | 0.42126 | 0.42126 | 0.0 | 0.24 Other | | 0.06636 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267.00 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263708.0 ave 263708 max 263708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263708 Ave neighs/atom = 131.85400 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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16041.187 -16041.187 -16111.011 -16111.011 270.22361 270.22361 36280.974 36280.974 -33.062924 -33.062924 5000 -16039.708 -16039.708 -16109.9 -16109.9 271.64999 271.64999 36268.833 36268.833 741.76843 741.76843 Loop time of 174.783 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.551 hours/ns, 5.721 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 | 174.18 | 174.18 | 174.18 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1124 | 0.1124 | 0.1124 | 0.0 | 0.06 Output | 0.00019078 | 0.00019078 | 0.00019078 | 0.0 | 0.00 Modify | 0.42018 | 0.42018 | 0.42018 | 0.0 | 0.24 Other | | 0.06657 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264.00 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264434.0 ave 264434 max 264434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264434 Ave neighs/atom = 132.21700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 277.923649572052, Press = 26.0886746593185 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16039.708 -16039.708 -16109.9 -16109.9 271.64999 271.64999 36268.833 36268.833 741.76843 741.76843 6000 -16041.022 -16041.022 -16111.857 -16111.857 274.13868 274.13868 36324.698 36324.698 -2268.5257 -2268.5257 Loop time of 174.522 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.478 hours/ns, 5.730 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 | 173.91 | 173.91 | 173.91 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1138 | 0.1138 | 0.1138 | 0.0 | 0.07 Output | 0.00015483 | 0.00015483 | 0.00015483 | 0.0 | 0.00 Modify | 0.43591 | 0.43591 | 0.43591 | 0.0 | 0.25 Other | | 0.06577 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272.00 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264492.0 ave 264492 max 264492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264492 Ave neighs/atom = 132.24600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.245100545493, Press = 3.6060095238742 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16041.022 -16041.022 -16111.857 -16111.857 274.13868 274.13868 36324.698 36324.698 -2268.5257 -2268.5257 7000 -16038.523 -16038.523 -16109.397 -16109.397 274.2883 274.2883 36270.806 36270.806 939.35087 939.35087 Loop time of 173.877 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.299 hours/ns, 5.751 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 | 173.26 | 173.26 | 173.26 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11255 | 0.11255 | 0.11255 | 0.0 | 0.06 Output | 0.00015627 | 0.00015627 | 0.00015627 | 0.0 | 0.00 Modify | 0.43481 | 0.43481 | 0.43481 | 0.0 | 0.25 Other | | 0.06616 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4245.00 ave 4245 max 4245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263966.0 ave 263966 max 263966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263966 Ave neighs/atom = 131.98300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.936086741808, Press = -25.6225836905676 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16038.523 -16038.523 -16109.397 -16109.397 274.2883 274.2883 36270.806 36270.806 939.35087 939.35087 8000 -16040.852 -16040.852 -16110.795 -16110.795 270.68587 270.68587 36272.21 36272.21 352.85919 352.85919 Loop time of 175.094 on 1 procs for 1000 steps with 2000 atoms Performance: 0.493 ns/day, 48.637 hours/ns, 5.711 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 | 174.48 | 174.48 | 174.48 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11319 | 0.11319 | 0.11319 | 0.0 | 0.06 Output | 0.00015631 | 0.00015631 | 0.00015631 | 0.0 | 0.00 Modify | 0.43435 | 0.43435 | 0.43435 | 0.0 | 0.25 Other | | 0.06613 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4273.00 ave 4273 max 4273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264398.0 ave 264398 max 264398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264398 Ave neighs/atom = 132.19900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.474148637782, Press = -6.74410455466378 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16040.852 -16040.852 -16110.795 -16110.795 270.68587 270.68587 36272.21 36272.21 352.85919 352.85919 9000 -16041.341 -16041.341 -16110.863 -16110.863 269.05782 269.05782 36301.62 36301.62 -1066.8939 -1066.8939 Loop time of 171.712 on 1 procs for 1000 steps with 2000 atoms Performance: 0.503 ns/day, 47.698 hours/ns, 5.824 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 | 171.11 | 171.11 | 171.11 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11095 | 0.11095 | 0.11095 | 0.0 | 0.06 Output | 0.00015524 | 0.00015524 | 0.00015524 | 0.0 | 0.00 Modify | 0.42839 | 0.42839 | 0.42839 | 0.0 | 0.25 Other | | 0.06477 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4226.00 ave 4226 max 4226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264338.0 ave 264338 max 264338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264338 Ave neighs/atom = 132.16900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.742663658217, Press = -9.1691202521796 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16041.341 -16041.341 -16110.863 -16110.863 269.05782 269.05782 36301.62 36301.62 -1066.8939 -1066.8939 10000 -16040.956 -16040.956 -16112.506 -16112.506 276.90315 276.90315 36263.027 36263.027 556.95478 556.95478 Loop time of 174.753 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.543 hours/ns, 5.722 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 | 174.13 | 174.13 | 174.13 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11205 | 0.11205 | 0.11205 | 0.0 | 0.06 Output | 0.00015388 | 0.00015388 | 0.00015388 | 0.0 | 0.00 Modify | 0.44178 | 0.44178 | 0.44178 | 0.0 | 0.25 Other | | 0.06528 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4260.00 ave 4260 max 4260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264232.0 ave 264232 max 264232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264232 Ave neighs/atom = 132.11600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.574319887794, Press = -12.6359832866261 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16040.956 -16040.956 -16112.506 -16112.506 276.90315 276.90315 36263.027 36263.027 556.95478 556.95478 11000 -16041.388 -16041.388 -16110.872 -16110.872 268.90942 268.90942 36237.032 36237.032 2291.4829 2291.4829 Loop time of 175.047 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.624 hours/ns, 5.713 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 | 174.43 | 174.43 | 174.43 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11124 | 0.11124 | 0.11124 | 0.0 | 0.06 Output | 0.00015457 | 0.00015457 | 0.00015457 | 0.0 | 0.00 Modify | 0.44154 | 0.44154 | 0.44154 | 0.0 | 0.25 Other | | 0.06478 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280.00 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264510.0 ave 264510 max 264510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264510 Ave neighs/atom = 132.25500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.880407265216, Press = -0.71322263270133 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16041.388 -16041.388 -16110.872 -16110.872 268.90942 268.90942 36237.032 36237.032 2291.4829 2291.4829 12000 -16039.279 -16039.279 -16110.167 -16110.167 274.34396 274.34396 36304.795 36304.795 -1255.5011 -1255.5011 Loop time of 153.109 on 1 procs for 1000 steps with 2000 atoms Performance: 0.564 ns/day, 42.530 hours/ns, 6.531 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 | 152.58 | 152.58 | 152.58 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10175 | 0.10175 | 0.10175 | 0.0 | 0.07 Output | 0.00015245 | 0.00015245 | 0.00015245 | 0.0 | 0.00 Modify | 0.36912 | 0.36912 | 0.36912 | 0.0 | 0.24 Other | | 0.06017 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4304.00 ave 4304 max 4304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264732.0 ave 264732 max 264732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264732 Ave neighs/atom = 132.36600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.670515899026, Press = -3.16311037552784 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16039.279 -16039.279 -16110.167 -16110.167 274.34396 274.34396 36304.795 36304.795 -1255.5011 -1255.5011 13000 -16042.211 -16042.211 -16113.171 -16113.171 274.62259 274.62259 36266.293 36266.293 345.13566 345.13566 Loop time of 168.363 on 1 procs for 1000 steps with 2000 atoms Performance: 0.513 ns/day, 46.768 hours/ns, 5.940 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 | 167.77 | 167.77 | 167.77 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1079 | 0.1079 | 0.1079 | 0.0 | 0.06 Output | 0.00019129 | 0.00019129 | 0.00019129 | 0.0 | 0.00 Modify | 0.41865 | 0.41865 | 0.41865 | 0.0 | 0.25 Other | | 0.06356 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279.00 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264110.0 ave 264110 max 264110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264110 Ave neighs/atom = 132.05500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.308832060614, Press = -3.36067415874472 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16042.211 -16042.211 -16113.171 -16113.171 274.62259 274.62259 36266.293 36266.293 345.13566 345.13566 14000 -16042.947 -16042.947 -16112.736 -16112.736 270.08986 270.08986 36262.171 36262.171 650.83309 650.83309 Loop time of 148.381 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.217 hours/ns, 6.739 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 | 147.87 | 147.87 | 147.87 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098214 | 0.098214 | 0.098214 | 0.0 | 0.07 Output | 0.00015485 | 0.00015485 | 0.00015485 | 0.0 | 0.00 Modify | 0.34973 | 0.34973 | 0.34973 | 0.0 | 0.24 Other | | 0.05786 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248.00 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264698.0 ave 264698 max 264698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264698 Ave neighs/atom = 132.34900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.356304560351, Press = -2.12518196804217 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16042.947 -16042.947 -16112.736 -16112.736 270.08986 270.08986 36262.171 36262.171 650.83309 650.83309 15000 -16039.834 -16039.834 -16111.946 -16111.946 279.07937 279.07937 36262.089 36262.089 981.59286 981.59286 Loop time of 174.862 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.573 hours/ns, 5.719 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 | 174.24 | 174.24 | 174.24 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11259 | 0.11259 | 0.11259 | 0.0 | 0.06 Output | 0.0002494 | 0.0002494 | 0.0002494 | 0.0 | 0.00 Modify | 0.44058 | 0.44058 | 0.44058 | 0.0 | 0.25 Other | | 0.06541 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265.00 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264450.0 ave 264450 max 264450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264450 Ave neighs/atom = 132.22500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.380231634039, Press = 5.64455617606504 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16039.834 -16039.834 -16111.946 -16111.946 279.07937 279.07937 36262.089 36262.089 981.59286 981.59286 16000 -16042.422 -16042.422 -16111.936 -16111.936 269.02602 269.02602 36287.279 36287.279 -499.81334 -499.81334 Loop time of 174.27 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.408 hours/ns, 5.738 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.66 | 173.66 | 173.66 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11079 | 0.11079 | 0.11079 | 0.0 | 0.06 Output | 0.00019728 | 0.00019728 | 0.00019728 | 0.0 | 0.00 Modify | 0.43635 | 0.43635 | 0.43635 | 0.0 | 0.25 Other | | 0.0646 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263.00 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264444.0 ave 264444 max 264444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264444 Ave neighs/atom = 132.22200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.316449242923, Press = -1.62227540835634 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16042.422 -16042.422 -16111.936 -16111.936 269.02602 269.02602 36287.279 36287.279 -499.81334 -499.81334 17000 -16038.802 -16038.802 -16109.384 -16109.384 273.15864 273.15864 36300.069 36300.069 -702.5488 -702.5488 Loop time of 161.907 on 1 procs for 1000 steps with 2000 atoms Performance: 0.534 ns/day, 44.974 hours/ns, 6.176 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 | 161.34 | 161.34 | 161.34 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10787 | 0.10787 | 0.10787 | 0.0 | 0.07 Output | 0.0001575 | 0.0001575 | 0.0001575 | 0.0 | 0.00 Modify | 0.3986 | 0.3986 | 0.3986 | 0.0 | 0.25 Other | | 0.06231 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274.00 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264290.0 ave 264290 max 264290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264290 Ave neighs/atom = 132.14500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.425246798748, Press = -1.58221544610283 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16038.802 -16038.802 -16109.384 -16109.384 273.15864 273.15864 36300.069 36300.069 -702.5488 -702.5488 18000 -16037.11 -16037.11 -16109.788 -16109.788 281.27304 281.27304 36266.947 36266.947 1015.2924 1015.2924 Loop time of 155.919 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.311 hours/ns, 6.414 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 | 155.38 | 155.38 | 155.38 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10443 | 0.10443 | 0.10443 | 0.0 | 0.07 Output | 0.00015735 | 0.00015735 | 0.00015735 | 0.0 | 0.00 Modify | 0.3769 | 0.3769 | 0.3769 | 0.0 | 0.24 Other | | 0.0608 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282.00 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263848.0 ave 263848 max 263848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263848 Ave neighs/atom = 131.92400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.380765130499, Press = 0.240600404412374 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16037.11 -16037.11 -16109.788 -16109.788 281.27304 281.27304 36266.947 36266.947 1015.2924 1015.2924 19000 -16041.475 -16041.475 -16113.22 -16113.22 277.6602 277.6602 36299.698 36299.698 -1363.7765 -1363.7765 Loop time of 174.959 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.600 hours/ns, 5.716 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 | 174.34 | 174.34 | 174.34 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1136 | 0.1136 | 0.1136 | 0.0 | 0.06 Output | 0.00015671 | 0.00015671 | 0.00015671 | 0.0 | 0.00 Modify | 0.43779 | 0.43779 | 0.43779 | 0.0 | 0.25 Other | | 0.06572 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266.00 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264606.0 ave 264606 max 264606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264606 Ave neighs/atom = 132.30300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.472023132129, Press = -2.02609498317697 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16041.475 -16041.475 -16113.22 -16113.22 277.6602 277.6602 36299.698 36299.698 -1363.7765 -1363.7765 20000 -16042.935 -16042.935 -16113.502 -16113.502 273.09891 273.09891 36230.563 36230.563 2302.6028 2302.6028 Loop time of 174.293 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.415 hours/ns, 5.737 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 | 173.68 | 173.68 | 173.68 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11287 | 0.11287 | 0.11287 | 0.0 | 0.06 Output | 0.000252 | 0.000252 | 0.000252 | 0.0 | 0.00 Modify | 0.43764 | 0.43764 | 0.43764 | 0.0 | 0.25 Other | | 0.06521 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281.00 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264190.0 ave 264190 max 264190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264190 Ave neighs/atom = 132.09500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.499012529244, Press = -1.30631741969544 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16042.935 -16042.935 -16113.502 -16113.502 273.09891 273.09891 36230.563 36230.563 2302.6028 2302.6028 21000 -16037.711 -16037.711 -16109.354 -16109.354 277.26588 277.26588 36297.514 36297.514 -599.06359 -599.06359 Loop time of 175.126 on 1 procs for 1000 steps with 2000 atoms Performance: 0.493 ns/day, 48.646 hours/ns, 5.710 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 | 174.51 | 174.51 | 174.51 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11296 | 0.11296 | 0.11296 | 0.0 | 0.06 Output | 0.00015654 | 0.00015654 | 0.00015654 | 0.0 | 0.00 Modify | 0.44123 | 0.44123 | 0.44123 | 0.0 | 0.25 Other | | 0.066 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4287.00 ave 4287 max 4287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264998.0 ave 264998 max 264998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264998 Ave neighs/atom = 132.49900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.579721037957, Press = 0.64696185233114 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16037.711 -16037.711 -16109.354 -16109.354 277.26588 277.26588 36297.514 36297.514 -599.06359 -599.06359 22000 -16040.699 -16040.699 -16112.001 -16112.001 275.94881 275.94881 36265.584 36265.584 727.62491 727.62491 Loop time of 160.301 on 1 procs for 1000 steps with 2000 atoms Performance: 0.539 ns/day, 44.528 hours/ns, 6.238 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 | 159.74 | 159.74 | 159.74 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10661 | 0.10661 | 0.10661 | 0.0 | 0.07 Output | 0.00015645 | 0.00015645 | 0.00015645 | 0.0 | 0.00 Modify | 0.38921 | 0.38921 | 0.38921 | 0.0 | 0.24 Other | | 0.06065 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4288.00 ave 4288 max 4288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263930.0 ave 263930 max 263930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263930 Ave neighs/atom = 131.96500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.574915250084, Press = -0.391988011478194 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16040.699 -16040.699 -16112.001 -16112.001 275.94881 275.94881 36265.584 36265.584 727.62491 727.62491 23000 -16039.333 -16039.333 -16109.978 -16109.978 273.4031 273.4031 36326.611 36326.611 -2267.5968 -2267.5968 Loop time of 155.325 on 1 procs for 1000 steps with 2000 atoms Performance: 0.556 ns/day, 43.146 hours/ns, 6.438 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 | 154.79 | 154.79 | 154.79 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10289 | 0.10289 | 0.10289 | 0.0 | 0.07 Output | 0.00015494 | 0.00015494 | 0.00015494 | 0.0 | 0.00 Modify | 0.37205 | 0.37205 | 0.37205 | 0.0 | 0.24 Other | | 0.05937 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4251.00 ave 4251 max 4251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264416.0 ave 264416 max 264416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264416 Ave neighs/atom = 132.20800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.525727144943, Press = -0.639672298774033 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16039.333 -16039.333 -16109.978 -16109.978 273.4031 273.4031 36326.611 36326.611 -2267.5968 -2267.5968 24000 -16041.63 -16041.63 -16111.453 -16111.453 270.22345 270.22345 36314.482 36314.482 -1731.1125 -1731.1125 Loop time of 174.481 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.467 hours/ns, 5.731 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 | 173.87 | 173.87 | 173.87 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11224 | 0.11224 | 0.11224 | 0.0 | 0.06 Output | 0.00019793 | 0.00019793 | 0.00019793 | 0.0 | 0.00 Modify | 0.4367 | 0.4367 | 0.4367 | 0.0 | 0.25 Other | | 0.06574 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4243.00 ave 4243 max 4243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263988.0 ave 263988 max 263988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263988 Ave neighs/atom = 131.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.500122675352, Press = -3.12259412239147 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16041.63 -16041.63 -16111.453 -16111.453 270.22345 270.22345 36314.482 36314.482 -1731.1125 -1731.1125 25000 -16035.651 -16035.651 -16108.079 -16108.079 280.30274 280.30274 36256.625 36256.625 1749.0474 1749.0474 Loop time of 175.001 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.611 hours/ns, 5.714 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 | 174.38 | 174.38 | 174.38 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.113 | 0.113 | 0.113 | 0.0 | 0.06 Output | 0.00015463 | 0.00015463 | 0.00015463 | 0.0 | 0.00 Modify | 0.43799 | 0.43799 | 0.43799 | 0.0 | 0.25 Other | | 0.06602 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276.00 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264290.0 ave 264290 max 264290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264290 Ave neighs/atom = 132.14500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.58578340501, Press = -0.776809691829895 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16035.651 -16035.651 -16108.079 -16108.079 280.30274 280.30274 36256.625 36256.625 1749.0474 1749.0474 26000 -16042.168 -16042.168 -16112.474 -16112.474 272.08988 272.08988 36316.256 36316.256 -2076.0855 -2076.0855 Loop time of 174.87 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.575 hours/ns, 5.719 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 | 174.25 | 174.25 | 174.25 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11267 | 0.11267 | 0.11267 | 0.0 | 0.06 Output | 0.00023459 | 0.00023459 | 0.00023459 | 0.0 | 0.00 Modify | 0.43774 | 0.43774 | 0.43774 | 0.0 | 0.25 Other | | 0.06542 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263.00 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264456.0 ave 264456 max 264456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264456 Ave neighs/atom = 132.22800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.644616984362, Press = -2.14593557518851 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16042.168 -16042.168 -16112.474 -16112.474 272.08988 272.08988 36316.256 36316.256 -2076.0855 -2076.0855 27000 -16041.689 -16041.689 -16111.305 -16111.305 269.42019 269.42019 36261.581 36261.581 1001.7128 1001.7128 Loop time of 174.518 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.477 hours/ns, 5.730 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 | 173.9 | 173.9 | 173.9 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11282 | 0.11282 | 0.11282 | 0.0 | 0.06 Output | 0.00019798 | 0.00019798 | 0.00019798 | 0.0 | 0.00 Modify | 0.44214 | 0.44214 | 0.44214 | 0.0 | 0.25 Other | | 0.06646 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4241.00 ave 4241 max 4241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264198.0 ave 264198 max 264198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264198 Ave neighs/atom = 132.09900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.702266530503, Press = -2.01235738823999 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16041.689 -16041.689 -16111.305 -16111.305 269.42019 269.42019 36261.581 36261.581 1001.7128 1001.7128 28000 -16040.818 -16040.818 -16110 -16110 267.74347 267.74347 36317.531 36317.531 -1729.5889 -1729.5889 Loop time of 174.425 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.451 hours/ns, 5.733 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 | 173.81 | 173.81 | 173.81 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11389 | 0.11389 | 0.11389 | 0.0 | 0.07 Output | 0.00015548 | 0.00015548 | 0.00015548 | 0.0 | 0.00 Modify | 0.43788 | 0.43788 | 0.43788 | 0.0 | 0.25 Other | | 0.06628 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4304.00 ave 4304 max 4304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264602.0 ave 264602 max 264602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264602 Ave neighs/atom = 132.30100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.678013529841, Press = 0.152136898779549 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16040.818 -16040.818 -16110 -16110 267.74347 267.74347 36317.531 36317.531 -1729.5889 -1729.5889 29000 -16042.02 -16042.02 -16112.196 -16112.196 271.59007 271.59007 36269.925 36269.925 445.16375 445.16375 Loop time of 165.564 on 1 procs for 1000 steps with 2000 atoms Performance: 0.522 ns/day, 45.990 hours/ns, 6.040 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 | 164.98 | 164.98 | 164.98 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10965 | 0.10965 | 0.10965 | 0.0 | 0.07 Output | 0.0001563 | 0.0001563 | 0.0001563 | 0.0 | 0.00 Modify | 0.41392 | 0.41392 | 0.41392 | 0.0 | 0.25 Other | | 0.06363 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4250.00 ave 4250 max 4250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264010.0 ave 264010 max 264010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264010 Ave neighs/atom = 132.00500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.541809612864, Press = -1.85106501533354 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16042.02 -16042.02 -16112.196 -16112.196 271.59007 271.59007 36269.925 36269.925 445.16375 445.16375 30000 -16042.847 -16042.847 -16110.638 -16110.638 262.3587 262.3587 36252.325 36252.325 1433.5501 1433.5501 Loop time of 175.766 on 1 procs for 1000 steps with 2000 atoms Performance: 0.492 ns/day, 48.824 hours/ns, 5.689 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 | 175.14 | 175.14 | 175.14 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11489 | 0.11489 | 0.11489 | 0.0 | 0.07 Output | 0.00016034 | 0.00016034 | 0.00016034 | 0.0 | 0.00 Modify | 0.44115 | 0.44115 | 0.44115 | 0.0 | 0.25 Other | | 0.06545 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280.00 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264566.0 ave 264566 max 264566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264566 Ave neighs/atom = 132.28300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.592262656007, Press = 1.77536383375104 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16042.847 -16042.847 -16110.638 -16110.638 262.3587 262.3587 36252.325 36252.325 1433.5501 1433.5501 31000 -16041.543 -16041.543 -16113.244 -16113.244 277.48916 277.48916 36285.452 36285.452 -561.18367 -561.18367 Loop time of 169.018 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 46.950 hours/ns, 5.917 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 | 168.42 | 168.42 | 168.42 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11123 | 0.11123 | 0.11123 | 0.0 | 0.07 Output | 0.00019737 | 0.00019737 | 0.00019737 | 0.0 | 0.00 Modify | 0.4194 | 0.4194 | 0.4194 | 0.0 | 0.25 Other | | 0.06344 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285.00 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264630.0 ave 264630 max 264630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264630 Ave neighs/atom = 132.31500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.56862044025, Press = -0.739308596086669 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16041.543 -16041.543 -16113.244 -16113.244 277.48916 277.48916 36285.452 36285.452 -561.18367 -561.18367 32000 -16036.441 -16036.441 -16110.14 -16110.14 285.22022 285.22022 36255.869 36255.869 1488.8397 1488.8397 Loop time of 175.474 on 1 procs for 1000 steps with 2000 atoms Performance: 0.492 ns/day, 48.743 hours/ns, 5.699 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 | 174.85 | 174.85 | 174.85 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11394 | 0.11394 | 0.11394 | 0.0 | 0.06 Output | 0.00023928 | 0.00023928 | 0.00023928 | 0.0 | 0.00 Modify | 0.44082 | 0.44082 | 0.44082 | 0.0 | 0.25 Other | | 0.06661 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276.00 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264572.0 ave 264572 max 264572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264572 Ave neighs/atom = 132.28600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.602328706756, Press = 0.320932634019915 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16036.441 -16036.441 -16110.14 -16110.14 285.22022 285.22022 36255.869 36255.869 1488.8397 1488.8397 33000 -16041.708 -16041.708 -16112.449 -16112.449 273.77729 273.77729 36250.596 36250.596 1310.1945 1310.1945 Loop time of 174.663 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.518 hours/ns, 5.725 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 | 174.04 | 174.04 | 174.04 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11449 | 0.11449 | 0.11449 | 0.0 | 0.07 Output | 0.00015557 | 0.00015557 | 0.00015557 | 0.0 | 0.00 Modify | 0.43954 | 0.43954 | 0.43954 | 0.0 | 0.25 Other | | 0.06577 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4309.00 ave 4309 max 4309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264446.0 ave 264446 max 264446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264446 Ave neighs/atom = 132.22300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.626598430381, Press = -2.21652381235304 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16041.708 -16041.708 -16112.449 -16112.449 273.77729 273.77729 36250.596 36250.596 1310.1945 1310.1945 34000 -16041.93 -16041.93 -16111.941 -16111.941 270.95023 270.95023 36202.374 36202.374 3892.8003 3892.8003 Loop time of 174.269 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.408 hours/ns, 5.738 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 | 173.66 | 173.66 | 173.66 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11287 | 0.11287 | 0.11287 | 0.0 | 0.06 Output | 0.00015538 | 0.00015538 | 0.00015538 | 0.0 | 0.00 Modify | 0.43516 | 0.43516 | 0.43516 | 0.0 | 0.25 Other | | 0.06507 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271.00 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264686.0 ave 264686 max 264686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264686 Ave neighs/atom = 132.34300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.666988664788, Press = 0.368016827475988 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16041.93 -16041.93 -16111.941 -16111.941 270.95023 270.95023 36202.374 36202.374 3892.8003 3892.8003 35000 -16042.324 -16042.324 -16112.184 -16112.184 270.36515 270.36515 36290.346 36290.346 -764.83282 -764.83282 Loop time of 174.969 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.602 hours/ns, 5.715 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 | 174.35 | 174.35 | 174.35 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11264 | 0.11264 | 0.11264 | 0.0 | 0.06 Output | 0.00022731 | 0.00022731 | 0.00022731 | 0.0 | 0.00 Modify | 0.44039 | 0.44039 | 0.44039 | 0.0 | 0.25 Other | | 0.06515 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275.00 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265050.0 ave 265050 max 265050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265050 Ave neighs/atom = 132.52500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.687168700365, Press = -0.488442074945942 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16042.324 -16042.324 -16112.184 -16112.184 270.36515 270.36515 36290.346 36290.346 -764.83282 -764.83282 36000 -16039.693 -16039.693 -16109.18 -16109.18 268.92209 268.92209 36267.214 36267.214 957.16547 957.16547 Loop time of 157.153 on 1 procs for 1000 steps with 2000 atoms Performance: 0.550 ns/day, 43.654 hours/ns, 6.363 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 | 156.61 | 156.61 | 156.61 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10212 | 0.10212 | 0.10212 | 0.0 | 0.06 Output | 0.00016084 | 0.00016084 | 0.00016084 | 0.0 | 0.00 Modify | 0.38106 | 0.38106 | 0.38106 | 0.0 | 0.24 Other | | 0.05956 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4258.00 ave 4258 max 4258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264340.0 ave 264340 max 264340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264340 Ave neighs/atom = 132.17000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.639098336603, Press = -0.992087356338385 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16039.693 -16039.693 -16109.18 -16109.18 268.92209 268.92209 36267.214 36267.214 957.16547 957.16547 37000 -16040.771 -16040.771 -16112.639 -16112.639 278.13386 278.13386 36261.965 36261.965 833.00461 833.00461 Loop time of 148.909 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.364 hours/ns, 6.715 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 | 148.4 | 148.4 | 148.4 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10029 | 0.10029 | 0.10029 | 0.0 | 0.07 Output | 0.00015663 | 0.00015663 | 0.00015663 | 0.0 | 0.00 Modify | 0.35303 | 0.35303 | 0.35303 | 0.0 | 0.24 Other | | 0.05767 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274.00 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264202.0 ave 264202 max 264202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264202 Ave neighs/atom = 132.10100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.674836067129, Press = 0.386695096217029 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16040.771 -16040.771 -16112.639 -16112.639 278.13386 278.13386 36261.965 36261.965 833.00461 833.00461 38000 -16040.72 -16040.72 -16109.832 -16109.832 267.47207 267.47207 36301.211 36301.211 -652.51685 -652.51685 Loop time of 148.569 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.269 hours/ns, 6.731 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 | 148.06 | 148.06 | 148.06 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099727 | 0.099727 | 0.099727 | 0.0 | 0.07 Output | 0.00019918 | 0.00019918 | 0.00019918 | 0.0 | 0.00 Modify | 0.35368 | 0.35368 | 0.35368 | 0.0 | 0.24 Other | | 0.05832 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286.00 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264694.0 ave 264694 max 264694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264694 Ave neighs/atom = 132.34700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.581463399981, Press = -1.72183931610357 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16040.72 -16040.72 -16109.832 -16109.832 267.47207 267.47207 36301.211 36301.211 -652.51685 -652.51685 39000 -16041.822 -16041.822 -16112.896 -16112.896 275.06493 275.06493 36286.968 36286.968 -551.27594 -551.27594 Loop time of 161.685 on 1 procs for 1000 steps with 2000 atoms Performance: 0.534 ns/day, 44.913 hours/ns, 6.185 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 | 161.12 | 161.12 | 161.12 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10619 | 0.10619 | 0.10619 | 0.0 | 0.07 Output | 0.00023463 | 0.00023463 | 0.00023463 | 0.0 | 0.00 Modify | 0.40168 | 0.40168 | 0.40168 | 0.0 | 0.25 Other | | 0.06174 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284.00 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264042.0 ave 264042 max 264042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264042 Ave neighs/atom = 132.02100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.570892765051, Press = 1.1352473847981 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16041.822 -16041.822 -16112.896 -16112.896 275.06493 275.06493 36286.968 36286.968 -551.27594 -551.27594 40000 -16037.397 -16037.397 -16111.234 -16111.234 285.75553 285.75553 36289.379 36289.379 -353.90722 -353.90722 Loop time of 170.386 on 1 procs for 1000 steps with 2000 atoms Performance: 0.507 ns/day, 47.329 hours/ns, 5.869 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 | 169.79 | 169.79 | 169.79 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11075 | 0.11075 | 0.11075 | 0.0 | 0.06 Output | 0.00019837 | 0.00019837 | 0.00019837 | 0.0 | 0.00 Modify | 0.42409 | 0.42409 | 0.42409 | 0.0 | 0.25 Other | | 0.06388 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4293.00 ave 4293 max 4293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264582.0 ave 264582 max 264582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264582 Ave neighs/atom = 132.29100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.603288184143, Press = -1.17965946732911 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16037.397 -16037.397 -16111.234 -16111.234 285.75553 285.75553 36289.379 36289.379 -353.90722 -353.90722 41000 -16041.976 -16041.976 -16109.829 -16109.829 262.59953 262.59953 36257.369 36257.369 1308.1865 1308.1865 Loop time of 174.86 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.572 hours/ns, 5.719 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 | 174.25 | 174.25 | 174.25 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11059 | 0.11059 | 0.11059 | 0.0 | 0.06 Output | 0.00015447 | 0.00015447 | 0.00015447 | 0.0 | 0.00 Modify | 0.43722 | 0.43722 | 0.43722 | 0.0 | 0.25 Other | | 0.06453 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4234.00 ave 4234 max 4234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264490.0 ave 264490 max 264490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264490 Ave neighs/atom = 132.24500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.587539748264, Press = 0.100264233367219 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16041.976 -16041.976 -16109.829 -16109.829 262.59953 262.59953 36257.369 36257.369 1308.1865 1308.1865 42000 -16036.252 -16036.252 -16109.024 -16109.024 281.63374 281.63374 36303.152 36303.152 -759.74008 -759.74008 Loop time of 166.633 on 1 procs for 1000 steps with 2000 atoms Performance: 0.519 ns/day, 46.287 hours/ns, 6.001 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 | 166.05 | 166.05 | 166.05 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10796 | 0.10796 | 0.10796 | 0.0 | 0.06 Output | 0.00015433 | 0.00015433 | 0.00015433 | 0.0 | 0.00 Modify | 0.41403 | 0.41403 | 0.41403 | 0.0 | 0.25 Other | | 0.06301 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4252.00 ave 4252 max 4252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264502.0 ave 264502 max 264502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264502 Ave neighs/atom = 132.25100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.637172521324, Press = 0.014116916600817 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16036.252 -16036.252 -16109.024 -16109.024 281.63374 281.63374 36303.152 36303.152 -759.74008 -759.74008 43000 -16042.046 -16042.046 -16110.417 -16110.417 264.60045 264.60045 36301.479 36301.479 -977.33702 -977.33702 Loop time of 168.3 on 1 procs for 1000 steps with 2000 atoms Performance: 0.513 ns/day, 46.750 hours/ns, 5.942 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 | 167.7 | 167.7 | 167.7 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11034 | 0.11034 | 0.11034 | 0.0 | 0.07 Output | 0.00020669 | 0.00020669 | 0.00020669 | 0.0 | 0.00 Modify | 0.42176 | 0.42176 | 0.42176 | 0.0 | 0.25 Other | | 0.06411 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4308.00 ave 4308 max 4308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263820.0 ave 263820 max 263820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263820 Ave neighs/atom = 131.91000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.664588604994, Press = 0.092316460633631 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16042.046 -16042.046 -16110.417 -16110.417 264.60045 264.60045 36301.479 36301.479 -977.33702 -977.33702 44000 -16038.711 -16038.711 -16111.802 -16111.802 282.87015 282.87015 36302.864 36302.864 -1186.4879 -1186.4879 Loop time of 174.592 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.498 hours/ns, 5.728 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.97 | 173.97 | 173.97 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11176 | 0.11176 | 0.11176 | 0.0 | 0.06 Output | 0.00019411 | 0.00019411 | 0.00019411 | 0.0 | 0.00 Modify | 0.44374 | 0.44374 | 0.44374 | 0.0 | 0.25 Other | | 0.06548 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277.00 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264098.0 ave 264098 max 264098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264098 Ave neighs/atom = 132.04900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.615029434264, Press = -0.0477241668282576 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16038.711 -16038.711 -16111.802 -16111.802 282.87015 282.87015 36302.864 36302.864 -1186.4879 -1186.4879 45000 -16041.096 -16041.096 -16110.118 -16110.118 267.12601 267.12601 36266.065 36266.065 858.97573 858.97573 Loop time of 164.952 on 1 procs for 1000 steps with 2000 atoms Performance: 0.524 ns/day, 45.820 hours/ns, 6.062 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 | 164.37 | 164.37 | 164.37 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10746 | 0.10746 | 0.10746 | 0.0 | 0.07 Output | 0.00015573 | 0.00015573 | 0.00015573 | 0.0 | 0.00 Modify | 0.41008 | 0.41008 | 0.41008 | 0.0 | 0.25 Other | | 0.06392 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276.00 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264096.0 ave 264096 max 264096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264096 Ave neighs/atom = 132.04800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.546683988249, Press = -1.68806961552106 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16041.096 -16041.096 -16110.118 -16110.118 267.12601 267.12601 36266.065 36266.065 858.97573 858.97573 46000 -16041.727 -16041.727 -16112.133 -16112.133 272.47974 272.47974 36257.053 36257.053 944.7378 944.7378 Loop time of 174.48 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.467 hours/ns, 5.731 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 | 173.86 | 173.86 | 173.86 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11112 | 0.11112 | 0.11112 | 0.0 | 0.06 Output | 0.00019072 | 0.00019072 | 0.00019072 | 0.0 | 0.00 Modify | 0.44747 | 0.44747 | 0.44747 | 0.0 | 0.26 Other | | 0.06579 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4250.00 ave 4250 max 4250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264406.0 ave 264406 max 264406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264406 Ave neighs/atom = 132.20300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.577297488521, Press = 0.660503760260791 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16041.727 -16041.727 -16112.133 -16112.133 272.47974 272.47974 36257.053 36257.053 944.7378 944.7378 47000 -16038.862 -16038.862 -16109.268 -16109.268 272.47815 272.47815 36278.15 36278.15 445.67913 445.67913 Loop time of 175.812 on 1 procs for 1000 steps with 2000 atoms Performance: 0.491 ns/day, 48.837 hours/ns, 5.688 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.18 | 175.18 | 175.18 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11289 | 0.11289 | 0.11289 | 0.0 | 0.06 Output | 0.00015501 | 0.00015501 | 0.00015501 | 0.0 | 0.00 Modify | 0.44963 | 0.44963 | 0.44963 | 0.0 | 0.26 Other | | 0.06581 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276.00 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264574.0 ave 264574 max 264574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264574 Ave neighs/atom = 132.28700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.5914659303, Press = -0.563608616807524 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16038.862 -16038.862 -16109.268 -16109.268 272.47815 272.47815 36278.15 36278.15 445.67913 445.67913 48000 -16041.64 -16041.64 -16111.736 -16111.736 271.27719 271.27719 36251.156 36251.156 1340.78 1340.78 Loop time of 169.988 on 1 procs for 1000 steps with 2000 atoms Performance: 0.508 ns/day, 47.219 hours/ns, 5.883 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 | 169.39 | 169.39 | 169.39 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10998 | 0.10998 | 0.10998 | 0.0 | 0.06 Output | 0.00019462 | 0.00019462 | 0.00019462 | 0.0 | 0.00 Modify | 0.42493 | 0.42493 | 0.42493 | 0.0 | 0.25 Other | | 0.06406 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265.00 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264248.0 ave 264248 max 264248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264248 Ave neighs/atom = 132.12400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.641033937812, Press = 0.665418257773313 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16041.64 -16041.64 -16111.736 -16111.736 271.27719 271.27719 36251.156 36251.156 1340.78 1340.78 49000 -16040.259 -16040.259 -16110.904 -16110.904 273.40161 273.40161 36315.597 36315.597 -1723.576 -1723.576 Loop time of 154.577 on 1 procs for 1000 steps with 2000 atoms Performance: 0.559 ns/day, 42.938 hours/ns, 6.469 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 | 154.04 | 154.04 | 154.04 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10214 | 0.10214 | 0.10214 | 0.0 | 0.07 Output | 0.00015621 | 0.00015621 | 0.00015621 | 0.0 | 0.00 Modify | 0.37413 | 0.37413 | 0.37413 | 0.0 | 0.24 Other | | 0.05994 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4254.00 ave 4254 max 4254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264646.0 ave 264646 max 264646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264646 Ave neighs/atom = 132.32300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.64648575134, Press = -0.234229709202756 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16040.259 -16040.259 -16110.904 -16110.904 273.40161 273.40161 36315.597 36315.597 -1723.576 -1723.576 50000 -16041.719 -16041.719 -16110.564 -16110.564 266.43975 266.43975 36316.255 36316.255 -1732.1333 -1732.1333 Loop time of 174.136 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.371 hours/ns, 5.743 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 | 173.52 | 173.52 | 173.52 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11149 | 0.11149 | 0.11149 | 0.0 | 0.06 Output | 0.00019048 | 0.00019048 | 0.00019048 | 0.0 | 0.00 Modify | 0.44365 | 0.44365 | 0.44365 | 0.0 | 0.25 Other | | 0.06474 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271.00 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263892.0 ave 263892 max 263892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263892 Ave neighs/atom = 131.94600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.53961695462, Press = -0.419617296711173 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16041.719 -16041.719 -16110.564 -16110.564 266.43975 266.43975 36316.255 36316.255 -1732.1333 -1732.1333 51000 -16041.019 -16041.019 -16110.631 -16110.631 269.40804 269.40804 36255.507 36255.507 1303.6343 1303.6343 Loop time of 173.199 on 1 procs for 1000 steps with 2000 atoms Performance: 0.499 ns/day, 48.111 hours/ns, 5.774 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 | 172.58 | 172.58 | 172.58 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11151 | 0.11151 | 0.11151 | 0.0 | 0.06 Output | 0.00020413 | 0.00020413 | 0.00020413 | 0.0 | 0.00 Modify | 0.43864 | 0.43864 | 0.43864 | 0.0 | 0.25 Other | | 0.06456 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264.00 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263998.0 ave 263998 max 263998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263998 Ave neighs/atom = 131.99900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.530524391527, Press = -0.518435825252699 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16041.019 -16041.019 -16110.631 -16110.631 269.40804 269.40804 36255.507 36255.507 1303.6343 1303.6343 52000 -16040.623 -16040.623 -16111.899 -16111.899 275.84623 275.84623 36259.719 36259.719 1020.1328 1020.1328 Loop time of 175.381 on 1 procs for 1000 steps with 2000 atoms Performance: 0.493 ns/day, 48.717 hours/ns, 5.702 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 | 174.76 | 174.76 | 174.76 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11386 | 0.11386 | 0.11386 | 0.0 | 0.06 Output | 0.00015735 | 0.00015735 | 0.00015735 | 0.0 | 0.00 Modify | 0.43855 | 0.43855 | 0.43855 | 0.0 | 0.25 Other | | 0.06642 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4287.00 ave 4287 max 4287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264516.0 ave 264516 max 264516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264516 Ave neighs/atom = 132.25800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.46860612237, Press = 0.0853072614142592 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16040.623 -16040.623 -16111.899 -16111.899 275.84623 275.84623 36259.719 36259.719 1020.1328 1020.1328 53000 -16042.024 -16042.024 -16113.007 -16113.007 274.70974 274.70974 36242.418 36242.418 1770.7633 1770.7633 Loop time of 173.203 on 1 procs for 1000 steps with 2000 atoms Performance: 0.499 ns/day, 48.112 hours/ns, 5.774 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 | 172.58 | 172.58 | 172.58 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11146 | 0.11146 | 0.11146 | 0.0 | 0.06 Output | 0.00015563 | 0.00015563 | 0.00015563 | 0.0 | 0.00 Modify | 0.44172 | 0.44172 | 0.44172 | 0.0 | 0.26 Other | | 0.06533 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270.00 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264598.0 ave 264598 max 264598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264598 Ave neighs/atom = 132.29900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.46348301698, Press = -0.571277684648407 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16042.024 -16042.024 -16113.007 -16113.007 274.70974 274.70974 36242.418 36242.418 1770.7633 1770.7633 54000 -16040.26 -16040.26 -16111.262 -16111.262 274.78557 274.78557 36276.563 36276.563 320.37966 320.37966 Loop time of 171.54 on 1 procs for 1000 steps with 2000 atoms Performance: 0.504 ns/day, 47.650 hours/ns, 5.830 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 | 170.93 | 170.93 | 170.93 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11207 | 0.11207 | 0.11207 | 0.0 | 0.07 Output | 0.00019273 | 0.00019273 | 0.00019273 | 0.0 | 0.00 Modify | 0.43242 | 0.43242 | 0.43242 | 0.0 | 0.25 Other | | 0.06526 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4288.00 ave 4288 max 4288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264924.0 ave 264924 max 264924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264924 Ave neighs/atom = 132.46200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.481169434707, Press = 0.297403745224545 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16040.26 -16040.26 -16111.262 -16111.262 274.78557 274.78557 36276.563 36276.563 320.37966 320.37966 55000 -16038.805 -16038.805 -16111.007 -16111.007 279.42924 279.42924 36304.816 36304.816 -1381.1006 -1381.1006 Loop time of 170.866 on 1 procs for 1000 steps with 2000 atoms Performance: 0.506 ns/day, 47.463 hours/ns, 5.853 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 | 170.26 | 170.26 | 170.26 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11077 | 0.11077 | 0.11077 | 0.0 | 0.06 Output | 0.0001548 | 0.0001548 | 0.0001548 | 0.0 | 0.00 Modify | 0.4309 | 0.4309 | 0.4309 | 0.0 | 0.25 Other | | 0.06482 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276.00 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264418.0 ave 264418 max 264418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264418 Ave neighs/atom = 132.20900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.466030227724, Press = -0.43014172152234 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16038.805 -16038.805 -16111.007 -16111.007 279.42924 279.42924 36304.816 36304.816 -1381.1006 -1381.1006 56000 -16041.739 -16041.739 -16111.896 -16111.896 271.51695 271.51695 36256.888 36256.888 906.61769 906.61769 Loop time of 174.115 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.365 hours/ns, 5.743 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 | 173.5 | 173.5 | 173.5 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11015 | 0.11015 | 0.11015 | 0.0 | 0.06 Output | 0.00019134 | 0.00019134 | 0.00019134 | 0.0 | 0.00 Modify | 0.44085 | 0.44085 | 0.44085 | 0.0 | 0.25 Other | | 0.0644 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4226.00 ave 4226 max 4226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264202.0 ave 264202 max 264202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264202 Ave neighs/atom = 132.10100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.457489773153, Press = -0.728679589434638 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16041.739 -16041.739 -16111.896 -16111.896 271.51695 271.51695 36256.888 36256.888 906.61769 906.61769 57000 -16039.307 -16039.307 -16110.814 -16110.814 276.73715 276.73715 36299.076 36299.076 -889.74341 -889.74341 Loop time of 161.602 on 1 procs for 1000 steps with 2000 atoms Performance: 0.535 ns/day, 44.889 hours/ns, 6.188 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 | 161.03 | 161.03 | 161.03 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10565 | 0.10565 | 0.10565 | 0.0 | 0.07 Output | 0.00015652 | 0.00015652 | 0.00015652 | 0.0 | 0.00 Modify | 0.40016 | 0.40016 | 0.40016 | 0.0 | 0.25 Other | | 0.0626 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4240.00 ave 4240 max 4240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264852.0 ave 264852 max 264852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264852 Ave neighs/atom = 132.42600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.491170152831, Press = 0.582007234788532 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16039.307 -16039.307 -16110.814 -16110.814 276.73715 276.73715 36299.076 36299.076 -889.74341 -889.74341 58000 -16038.803 -16038.803 -16111.312 -16111.312 280.61889 280.61889 36316.69 36316.69 -1851.2315 -1851.2315 Loop time of 158.365 on 1 procs for 1000 steps with 2000 atoms Performance: 0.546 ns/day, 43.990 hours/ns, 6.315 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 | 157.81 | 157.81 | 157.81 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10458 | 0.10458 | 0.10458 | 0.0 | 0.07 Output | 0.00024411 | 0.00024411 | 0.00024411 | 0.0 | 0.00 Modify | 0.38789 | 0.38789 | 0.38789 | 0.0 | 0.24 Other | | 0.06243 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274.00 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264082.0 ave 264082 max 264082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264082 Ave neighs/atom = 132.04100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.48890130608, Press = -0.520044138126916 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16038.803 -16038.803 -16111.312 -16111.312 280.61889 280.61889 36316.69 36316.69 -1851.2315 -1851.2315 59000 -16040.757 -16040.757 -16110.155 -16110.155 268.57727 268.57727 36278.691 36278.691 288.09039 288.09039 Loop time of 173.919 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.311 hours/ns, 5.750 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 | 173.3 | 173.3 | 173.3 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11138 | 0.11138 | 0.11138 | 0.0 | 0.06 Output | 0.0001547 | 0.0001547 | 0.0001547 | 0.0 | 0.00 Modify | 0.44031 | 0.44031 | 0.44031 | 0.0 | 0.25 Other | | 0.06427 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4259.00 ave 4259 max 4259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263940.0 ave 263940 max 263940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263940 Ave neighs/atom = 131.97000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.475762875023, Press = -1.05423002146998 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16040.757 -16040.757 -16110.155 -16110.155 268.57727 268.57727 36278.691 36278.691 288.09039 288.09039 60000 -16040.705 -16040.705 -16111.464 -16111.464 273.84433 273.84433 36293.995 36293.995 -828.29257 -828.29257 Loop time of 173.319 on 1 procs for 1000 steps with 2000 atoms Performance: 0.499 ns/day, 48.144 hours/ns, 5.770 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 | 172.71 | 172.71 | 172.71 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11156 | 0.11156 | 0.11156 | 0.0 | 0.06 Output | 0.00015598 | 0.00015598 | 0.00015598 | 0.0 | 0.00 Modify | 0.43557 | 0.43557 | 0.43557 | 0.0 | 0.25 Other | | 0.06429 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4314.00 ave 4314 max 4314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264226.0 ave 264226 max 264226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264226 Ave neighs/atom = 132.11300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.425443782808, Press = -0.267366284741409 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16040.705 -16040.705 -16111.464 -16111.464 273.84433 273.84433 36293.995 36293.995 -828.29257 -828.29257 61000 -16039.778 -16039.778 -16112.05 -16112.05 279.70173 279.70173 36276.757 36276.757 60.401968 60.401968 Loop time of 174.214 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.393 hours/ns, 5.740 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 | 173.6 | 173.6 | 173.6 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11115 | 0.11115 | 0.11115 | 0.0 | 0.06 Output | 0.00022481 | 0.00022481 | 0.00022481 | 0.0 | 0.00 Modify | 0.44113 | 0.44113 | 0.44113 | 0.0 | 0.25 Other | | 0.06597 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4245.00 ave 4245 max 4245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264530.0 ave 264530 max 264530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264530 Ave neighs/atom = 132.26500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.392295107798, Press = -0.593026262696433 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16039.778 -16039.778 -16112.05 -16112.05 279.70173 279.70173 36276.757 36276.757 60.401968 60.401968 62000 -16042.021 -16042.021 -16112.264 -16112.264 271.84588 271.84588 36246.536 36246.536 1654.1987 1654.1987 Loop time of 174.455 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.460 hours/ns, 5.732 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 | 173.83 | 173.83 | 173.83 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11207 | 0.11207 | 0.11207 | 0.0 | 0.06 Output | 0.00015674 | 0.00015674 | 0.00015674 | 0.0 | 0.00 Modify | 0.44445 | 0.44445 | 0.44445 | 0.0 | 0.25 Other | | 0.06555 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270.00 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264590.0 ave 264590 max 264590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264590 Ave neighs/atom = 132.29500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.385295208549, Press = -0.693426971833558 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16042.021 -16042.021 -16112.264 -16112.264 271.84588 271.84588 36246.536 36246.536 1654.1987 1654.1987 63000 -16040.238 -16040.238 -16110.239 -16110.239 270.91348 270.91348 36260.934 36260.934 1183.5368 1183.5368 Loop time of 175.461 on 1 procs for 1000 steps with 2000 atoms Performance: 0.492 ns/day, 48.739 hours/ns, 5.699 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 | 174.83 | 174.83 | 174.83 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11575 | 0.11575 | 0.11575 | 0.0 | 0.07 Output | 0.00025088 | 0.00025088 | 0.00025088 | 0.0 | 0.00 Modify | 0.44407 | 0.44407 | 0.44407 | 0.0 | 0.25 Other | | 0.06694 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4290.00 ave 4290 max 4290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264594.0 ave 264594 max 264594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264594 Ave neighs/atom = 132.29700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386177544683, Press = 0.135263578047654 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16040.238 -16040.238 -16110.239 -16110.239 270.91348 270.91348 36260.934 36260.934 1183.5368 1183.5368 64000 -16041.171 -16041.171 -16111.975 -16111.975 274.02182 274.02182 36286.318 36286.318 -364.41086 -364.41086 Loop time of 174.686 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.524 hours/ns, 5.725 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 | 174.07 | 174.07 | 174.07 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11471 | 0.11471 | 0.11471 | 0.0 | 0.07 Output | 0.00021271 | 0.00021271 | 0.00021271 | 0.0 | 0.00 Modify | 0.43811 | 0.43811 | 0.43811 | 0.0 | 0.25 Other | | 0.06671 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4306.00 ave 4306 max 4306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264412.0 ave 264412 max 264412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264412 Ave neighs/atom = 132.20600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.362973916569, Press = -1.02397902989555 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16041.171 -16041.171 -16111.975 -16111.975 274.02182 274.02182 36286.318 36286.318 -364.41086 -364.41086 65000 -16037.329 -16037.329 -16109.03 -16109.03 277.49054 277.49054 36229.674 36229.674 3098.1464 3098.1464 Loop time of 171.825 on 1 procs for 1000 steps with 2000 atoms Performance: 0.503 ns/day, 47.729 hours/ns, 5.820 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 | 171.22 | 171.22 | 171.22 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11133 | 0.11133 | 0.11133 | 0.0 | 0.06 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.43468 | 0.43468 | 0.43468 | 0.0 | 0.25 Other | | 0.06397 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263.00 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264198.0 ave 264198 max 264198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264198 Ave neighs/atom = 132.09900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.384689921277, Press = -0.449281642644071 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16037.329 -16037.329 -16109.03 -16109.03 277.49054 277.49054 36229.674 36229.674 3098.1464 3098.1464 66000 -16042.58 -16042.58 -16112.856 -16112.856 271.97746 271.97746 36275.504 36275.504 -111.68179 -111.68179 Loop time of 172.514 on 1 procs for 1000 steps with 2000 atoms Performance: 0.501 ns/day, 47.920 hours/ns, 5.797 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 | 171.9 | 171.9 | 171.9 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11158 | 0.11158 | 0.11158 | 0.0 | 0.06 Output | 0.00019206 | 0.00019206 | 0.00019206 | 0.0 | 0.00 Modify | 0.438 | 0.438 | 0.438 | 0.0 | 0.25 Other | | 0.06454 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278.00 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264564.0 ave 264564 max 264564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264564 Ave neighs/atom = 132.28200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.390330028225, Press = -0.278292203834747 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16042.58 -16042.58 -16112.856 -16112.856 271.97746 271.97746 36275.504 36275.504 -111.68179 -111.68179 67000 -16038.68 -16038.68 -16111.055 -16111.055 280.09924 280.09924 36247.877 36247.877 1752.0388 1752.0388 Loop time of 173.925 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.312 hours/ns, 5.750 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 | 173.31 | 173.31 | 173.31 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11105 | 0.11105 | 0.11105 | 0.0 | 0.06 Output | 0.00015409 | 0.00015409 | 0.00015409 | 0.0 | 0.00 Modify | 0.44017 | 0.44017 | 0.44017 | 0.0 | 0.25 Other | | 0.06552 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280.00 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264362.0 ave 264362 max 264362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264362 Ave neighs/atom = 132.18100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386132338459, Press = -0.15421285127619 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -16038.68 -16038.68 -16111.055 -16111.055 280.09924 280.09924 36247.877 36247.877 1752.0388 1752.0388 68000 -16040.909 -16040.909 -16112.09 -16112.09 275.48008 275.48008 36311.001 36311.001 -1838.1309 -1838.1309 Loop time of 167.356 on 1 procs for 1000 steps with 2000 atoms Performance: 0.516 ns/day, 46.488 hours/ns, 5.975 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 | 166.76 | 166.76 | 166.76 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10853 | 0.10853 | 0.10853 | 0.0 | 0.06 Output | 0.00019485 | 0.00019485 | 0.00019485 | 0.0 | 0.00 Modify | 0.41751 | 0.41751 | 0.41751 | 0.0 | 0.25 Other | | 0.06435 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280.00 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264776.0 ave 264776 max 264776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264776 Ave neighs/atom = 132.38800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.379685454751, Press = -0.0518039989870939 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -16040.909 -16040.909 -16112.09 -16112.09 275.48008 275.48008 36311.001 36311.001 -1838.1309 -1838.1309 69000 -16040.508 -16040.508 -16111.004 -16111.004 272.82785 272.82785 36291.952 36291.952 -516.72297 -516.72297 Loop time of 168.161 on 1 procs for 1000 steps with 2000 atoms Performance: 0.514 ns/day, 46.711 hours/ns, 5.947 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 | 167.57 | 167.57 | 167.57 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10779 | 0.10779 | 0.10779 | 0.0 | 0.06 Output | 0.0001933 | 0.0001933 | 0.0001933 | 0.0 | 0.00 Modify | 0.4233 | 0.4233 | 0.4233 | 0.0 | 0.25 Other | | 0.06397 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217.00 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264316.0 ave 264316 max 264316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264316 Ave neighs/atom = 132.15800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.406729714862, Press = 0.0858821550561778 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -16040.508 -16040.508 -16111.004 -16111.004 272.82785 272.82785 36291.952 36291.952 -516.72297 -516.72297 70000 -16036.597 -16036.597 -16109.441 -16109.441 281.91495 281.91495 36332.221 36332.221 -2205.4938 -2205.4938 Loop time of 174.966 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.602 hours/ns, 5.715 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 | 174.34 | 174.34 | 174.34 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11241 | 0.11241 | 0.11241 | 0.0 | 0.06 Output | 0.00015679 | 0.00015679 | 0.00015679 | 0.0 | 0.00 Modify | 0.44798 | 0.44798 | 0.44798 | 0.0 | 0.26 Other | | 0.06608 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4298.00 ave 4298 max 4298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264332.0 ave 264332 max 264332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264332 Ave neighs/atom = 132.16600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.409088260313, Press = -0.458880166203889 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -16036.597 -16036.597 -16109.441 -16109.441 281.91495 281.91495 36332.221 36332.221 -2205.4938 -2205.4938 71000 -16041.191 -16041.191 -16110.436 -16110.436 267.98766 267.98766 36254.844 36254.844 1446.3471 1446.3471 Loop time of 173.982 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.328 hours/ns, 5.748 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 | 173.37 | 173.37 | 173.37 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11123 | 0.11123 | 0.11123 | 0.0 | 0.06 Output | 0.0002034 | 0.0002034 | 0.0002034 | 0.0 | 0.00 Modify | 0.43983 | 0.43983 | 0.43983 | 0.0 | 0.25 Other | | 0.06546 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263.00 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263606.0 ave 263606 max 263606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263606 Ave neighs/atom = 131.80300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.426818890779, Press = -0.561785663156415 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -16041.191 -16041.191 -16110.436 -16110.436 267.98766 267.98766 36254.844 36254.844 1446.3471 1446.3471 72000 -16042.758 -16042.758 -16112.691 -16112.691 270.64604 270.64604 36275.048 36275.048 10.514473 10.514473 Loop time of 164.927 on 1 procs for 1000 steps with 2000 atoms Performance: 0.524 ns/day, 45.813 hours/ns, 6.063 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 | 164.35 | 164.35 | 164.35 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10679 | 0.10679 | 0.10679 | 0.0 | 0.06 Output | 0.00015597 | 0.00015597 | 0.00015597 | 0.0 | 0.00 Modify | 0.411 | 0.411 | 0.411 | 0.0 | 0.25 Other | | 0.06368 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246.00 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264498.0 ave 264498 max 264498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264498 Ave neighs/atom = 132.24900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.445633045756, Press = 0.00159192396128871 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -16042.758 -16042.758 -16112.691 -16112.691 270.64604 270.64604 36275.048 36275.048 10.514473 10.514473 73000 -16040.372 -16040.372 -16111.593 -16111.593 275.63294 275.63294 36259.541 36259.541 1223.0905 1223.0905 Loop time of 147.73 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.036 hours/ns, 6.769 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 | 147.22 | 147.22 | 147.22 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099234 | 0.099234 | 0.099234 | 0.0 | 0.07 Output | 0.00019783 | 0.00019783 | 0.00019783 | 0.0 | 0.00 Modify | 0.35173 | 0.35173 | 0.35173 | 0.0 | 0.24 Other | | 0.06046 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268.00 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264484.0 ave 264484 max 264484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264484 Ave neighs/atom = 132.24200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.426387708632, Press = -0.11518768905608 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -16040.372 -16040.372 -16111.593 -16111.593 275.63294 275.63294 36259.541 36259.541 1223.0905 1223.0905 74000 -16037.008 -16037.008 -16108.542 -16108.542 276.84391 276.84391 36285.524 36285.524 278.25352 278.25352 Loop time of 148.269 on 1 procs for 1000 steps with 2000 atoms Performance: 0.583 ns/day, 41.186 hours/ns, 6.745 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 | 147.76 | 147.76 | 147.76 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099509 | 0.099509 | 0.099509 | 0.0 | 0.07 Output | 0.00016303 | 0.00016303 | 0.00016303 | 0.0 | 0.00 Modify | 0.35281 | 0.35281 | 0.35281 | 0.0 | 0.24 Other | | 0.06017 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269.00 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264662.0 ave 264662 max 264662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264662 Ave neighs/atom = 132.33100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.441854390245, Press = 0.372113039058863 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -16037.008 -16037.008 -16108.542 -16108.542 276.84391 276.84391 36285.524 36285.524 278.25352 278.25352 75000 -16041.955 -16041.955 -16111.178 -16111.178 267.9025 267.9025 36315.962 36315.962 -1918.992 -1918.992 Loop time of 147.64 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.011 hours/ns, 6.773 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 | 147.13 | 147.13 | 147.13 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098452 | 0.098452 | 0.098452 | 0.0 | 0.07 Output | 0.00015494 | 0.00015494 | 0.00015494 | 0.0 | 0.00 Modify | 0.34974 | 0.34974 | 0.34974 | 0.0 | 0.24 Other | | 0.05964 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4242.00 ave 4242 max 4242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263848.0 ave 263848 max 263848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263848 Ave neighs/atom = 131.92400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.466567029297, Press = -0.707550114299306 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -16041.955 -16041.955 -16111.178 -16111.178 267.9025 267.9025 36315.962 36315.962 -1918.992 -1918.992 76000 -16042.23 -16042.23 -16110.31 -16110.31 263.47768 263.47768 36244.38 36244.38 2177.7234 2177.7234 Loop time of 148.076 on 1 procs for 1000 steps with 2000 atoms Performance: 0.583 ns/day, 41.132 hours/ns, 6.753 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 | 147.57 | 147.57 | 147.57 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099988 | 0.099988 | 0.099988 | 0.0 | 0.07 Output | 0.00018884 | 0.00018884 | 0.00018884 | 0.0 | 0.00 Modify | 0.35013 | 0.35013 | 0.35013 | 0.0 | 0.24 Other | | 0.05942 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4261.00 ave 4261 max 4261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263980.0 ave 263980 max 263980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263980 Ave neighs/atom = 131.99000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459241173947, Press = 0.561558224515718 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -16042.23 -16042.23 -16110.31 -16110.31 263.47768 263.47768 36244.38 36244.38 2177.7234 2177.7234 77000 -16040.082 -16040.082 -16111.846 -16111.846 277.7337 277.7337 36262.536 36262.536 881.23666 881.23666 Loop time of 153.653 on 1 procs for 1000 steps with 2000 atoms Performance: 0.562 ns/day, 42.681 hours/ns, 6.508 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 | 153.12 | 153.12 | 153.12 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10234 | 0.10234 | 0.10234 | 0.0 | 0.07 Output | 0.00019737 | 0.00019737 | 0.00019737 | 0.0 | 0.00 Modify | 0.36677 | 0.36677 | 0.36677 | 0.0 | 0.24 Other | | 0.06078 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277.00 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264422.0 ave 264422 max 264422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264422 Ave neighs/atom = 132.21100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434432543962, Press = -0.454648904151455 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -16040.082 -16040.082 -16111.846 -16111.846 277.7337 277.7337 36262.536 36262.536 881.23666 881.23666 78000 -16042.213 -16042.213 -16112.605 -16112.605 272.42615 272.42615 36280.804 36280.804 -190.61105 -190.61105 Loop time of 175.231 on 1 procs for 1000 steps with 2000 atoms Performance: 0.493 ns/day, 48.675 hours/ns, 5.707 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 | 174.62 | 174.62 | 174.62 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11243 | 0.11243 | 0.11243 | 0.0 | 0.06 Output | 0.00019699 | 0.00019699 | 0.00019699 | 0.0 | 0.00 Modify | 0.43515 | 0.43515 | 0.43515 | 0.0 | 0.25 Other | | 0.06482 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4254.00 ave 4254 max 4254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264528.0 ave 264528 max 264528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264528 Ave neighs/atom = 132.26400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.435707281357, Press = 0.0751960324241425 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -16042.213 -16042.213 -16112.605 -16112.605 272.42615 272.42615 36280.804 36280.804 -190.61105 -190.61105 79000 -16041.977 -16041.977 -16112.98 -16112.98 274.79004 274.79004 36231.83 36231.83 2312.167 2312.167 Loop time of 175.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.491 ns/day, 48.839 hours/ns, 5.688 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 | 175.2 | 175.2 | 175.2 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11293 | 0.11293 | 0.11293 | 0.0 | 0.06 Output | 0.00019685 | 0.00019685 | 0.00019685 | 0.0 | 0.00 Modify | 0.44034 | 0.44034 | 0.44034 | 0.0 | 0.25 Other | | 0.06609 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256.00 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264404.0 ave 264404 max 264404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264404 Ave neighs/atom = 132.20200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.462766342421, Press = -0.535044073386052 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -16041.977 -16041.977 -16112.98 -16112.98 274.79004 274.79004 36231.83 36231.83 2312.167 2312.167 80000 -16041.433 -16041.433 -16110.658 -16110.658 267.90725 267.90725 36305.633 36305.633 -1317.6091 -1317.6091 Loop time of 176.345 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 48.985 hours/ns, 5.671 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 | 175.72 | 175.72 | 175.72 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11355 | 0.11355 | 0.11355 | 0.0 | 0.06 Output | 0.00015535 | 0.00015535 | 0.00015535 | 0.0 | 0.00 Modify | 0.44025 | 0.44025 | 0.44025 | 0.0 | 0.25 Other | | 0.06685 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4300.00 ave 4300 max 4300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265006.0 ave 265006 max 265006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265006 Ave neighs/atom = 132.50300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.454410117712, Press = 0.49083706061589 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -16041.433 -16041.433 -16110.658 -16110.658 267.90725 267.90725 36305.633 36305.633 -1317.6091 -1317.6091 81000 -16040.728 -16040.728 -16110.308 -16110.308 269.27939 269.27939 36293.399 36293.399 -555.78592 -555.78592 Loop time of 174.729 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.536 hours/ns, 5.723 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 | 174.11 | 174.11 | 174.11 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11503 | 0.11503 | 0.11503 | 0.0 | 0.07 Output | 0.00015384 | 0.00015384 | 0.00015384 | 0.0 | 0.00 Modify | 0.43974 | 0.43974 | 0.43974 | 0.0 | 0.25 Other | | 0.0662 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4317.00 ave 4317 max 4317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263834.0 ave 263834 max 263834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263834 Ave neighs/atom = 131.91700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.437764533072, Press = -0.347909869913542 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -16040.728 -16040.728 -16110.308 -16110.308 269.27939 269.27939 36293.399 36293.399 -555.78592 -555.78592 82000 -16039.85 -16039.85 -16110.472 -16110.472 273.31361 273.31361 36266.957 36266.957 681.92235 681.92235 Loop time of 174.719 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.533 hours/ns, 5.723 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 | 174.1 | 174.1 | 174.1 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11348 | 0.11348 | 0.11348 | 0.0 | 0.06 Output | 0.00062195 | 0.00062195 | 0.00062195 | 0.0 | 0.00 Modify | 0.44303 | 0.44303 | 0.44303 | 0.0 | 0.25 Other | | 0.06676 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264.00 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264180.0 ave 264180 max 264180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264180 Ave neighs/atom = 132.09000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.422719874237, Press = -0.255227678463289 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -16039.85 -16039.85 -16110.472 -16110.472 273.31361 273.31361 36266.957 36266.957 681.92235 681.92235 83000 -16041.35 -16041.35 -16111.156 -16111.156 270.15442 270.15442 36238.644 36238.644 2324.3521 2324.3521 Loop time of 172.887 on 1 procs for 1000 steps with 2000 atoms Performance: 0.500 ns/day, 48.024 hours/ns, 5.784 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 | 172.27 | 172.27 | 172.27 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11185 | 0.11185 | 0.11185 | 0.0 | 0.06 Output | 0.00015639 | 0.00015639 | 0.00015639 | 0.0 | 0.00 Modify | 0.43511 | 0.43511 | 0.43511 | 0.0 | 0.25 Other | | 0.06584 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281.00 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264326.0 ave 264326 max 264326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264326 Ave neighs/atom = 132.16300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.419147305786, Press = 0.40509980641763 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -16041.35 -16041.35 -16111.156 -16111.156 270.15442 270.15442 36238.644 36238.644 2324.3521 2324.3521 84000 -16039.423 -16039.423 -16111.263 -16111.263 278.02635 278.02635 36309.369 36309.369 -1697.6145 -1697.6145 Loop time of 174.875 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.576 hours/ns, 5.718 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 | 174.25 | 174.25 | 174.25 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11118 | 0.11118 | 0.11118 | 0.0 | 0.06 Output | 0.00015636 | 0.00015636 | 0.00015636 | 0.0 | 0.00 Modify | 0.4439 | 0.4439 | 0.4439 | 0.0 | 0.25 Other | | 0.0665 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4288.00 ave 4288 max 4288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264692.0 ave 264692 max 264692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264692 Ave neighs/atom = 132.34600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.399204203027, Press = -0.37523239579809 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -16039.423 -16039.423 -16111.263 -16111.263 278.02635 278.02635 36309.369 36309.369 -1697.6145 -1697.6145 85000 -16039.175 -16039.175 -16111.453 -16111.453 279.72291 279.72291 36269.064 36269.064 669.44913 669.44913 Loop time of 157.3 on 1 procs for 1000 steps with 2000 atoms Performance: 0.549 ns/day, 43.694 hours/ns, 6.357 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 | 156.75 | 156.75 | 156.75 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10181 | 0.10181 | 0.10181 | 0.0 | 0.06 Output | 0.00019233 | 0.00019233 | 0.00019233 | 0.0 | 0.00 Modify | 0.38537 | 0.38537 | 0.38537 | 0.0 | 0.24 Other | | 0.0625 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4257.00 ave 4257 max 4257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263926.0 ave 263926 max 263926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263926 Ave neighs/atom = 131.96300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.39037863407, Press = -0.396339619404888 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -16039.175 -16039.175 -16111.453 -16111.453 279.72291 279.72291 36269.064 36269.064 669.44913 669.44913 86000 -16036.797 -16036.797 -16109.263 -16109.263 280.45078 280.45078 36277.707 36277.707 490.09596 490.09596 Loop time of 174.612 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.503 hours/ns, 5.727 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 | 173.99 | 173.99 | 173.99 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11166 | 0.11166 | 0.11166 | 0.0 | 0.06 Output | 0.00015503 | 0.00015503 | 0.00015503 | 0.0 | 0.00 Modify | 0.44406 | 0.44406 | 0.44406 | 0.0 | 0.25 Other | | 0.06574 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4307.00 ave 4307 max 4307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264344.0 ave 264344 max 264344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264344 Ave neighs/atom = 132.17200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.389876103628, Press = -0.246505225717038 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -16036.797 -16036.797 -16109.263 -16109.263 280.45078 280.45078 36277.707 36277.707 490.09596 490.09596 87000 -16040.731 -16040.731 -16112.065 -16112.065 276.07191 276.07191 36298.851 36298.851 -1136.3094 -1136.3094 Loop time of 174.443 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.456 hours/ns, 5.733 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 | 173.82 | 173.82 | 173.82 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11075 | 0.11075 | 0.11075 | 0.0 | 0.06 Output | 0.00023015 | 0.00023015 | 0.00023015 | 0.0 | 0.00 Modify | 0.44418 | 0.44418 | 0.44418 | 0.0 | 0.25 Other | | 0.06569 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262.00 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264270.0 ave 264270 max 264270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264270 Ave neighs/atom = 132.13500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.409940024584, Press = -0.335555863503136 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -16040.731 -16040.731 -16112.065 -16112.065 276.07191 276.07191 36298.851 36298.851 -1136.3094 -1136.3094 88000 -16038.039 -16038.039 -16110.057 -16110.057 278.7186 278.7186 36277.212 36277.212 400.07279 400.07279 Loop time of 160.94 on 1 procs for 1000 steps with 2000 atoms Performance: 0.537 ns/day, 44.706 hours/ns, 6.213 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 | 160.37 | 160.37 | 160.37 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1041 | 0.1041 | 0.1041 | 0.0 | 0.06 Output | 0.00015298 | 0.00015298 | 0.00015298 | 0.0 | 0.00 Modify | 0.3975 | 0.3975 | 0.3975 | 0.0 | 0.25 Other | | 0.06391 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4251.00 ave 4251 max 4251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264276.0 ave 264276 max 264276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264276 Ave neighs/atom = 132.13800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.428034036652, Press = -0.0217268662780827 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -16038.039 -16038.039 -16110.057 -16110.057 278.7186 278.7186 36277.212 36277.212 400.07279 400.07279 89000 -16041.121 -16041.121 -16110.911 -16110.911 270.09674 270.09674 36275.254 36275.254 319.67504 319.67504 Loop time of 173.014 on 1 procs for 1000 steps with 2000 atoms Performance: 0.499 ns/day, 48.059 hours/ns, 5.780 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 | 172.4 | 172.4 | 172.4 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1105 | 0.1105 | 0.1105 | 0.0 | 0.06 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.43776 | 0.43776 | 0.43776 | 0.0 | 0.25 Other | | 0.06541 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277.00 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264324.0 ave 264324 max 264324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264324 Ave neighs/atom = 132.16200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.421837678544, Press = -0.381650677932011 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -16041.121 -16041.121 -16110.911 -16110.911 270.09674 270.09674 36275.254 36275.254 319.67504 319.67504 90000 -16040.926 -16040.926 -16111.293 -16111.293 272.32866 272.32866 36308.27 36308.27 -1245.6144 -1245.6144 Loop time of 174.905 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.585 hours/ns, 5.717 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 | 174.29 | 174.29 | 174.29 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11114 | 0.11114 | 0.11114 | 0.0 | 0.06 Output | 0.00015514 | 0.00015514 | 0.00015514 | 0.0 | 0.00 Modify | 0.44062 | 0.44062 | 0.44062 | 0.0 | 0.25 Other | | 0.06624 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281.00 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264204.0 ave 264204 max 264204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264204 Ave neighs/atom = 132.10200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40593945522, Press = -0.256094114968053 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -16040.926 -16040.926 -16111.293 -16111.293 272.32866 272.32866 36308.27 36308.27 -1245.6144 -1245.6144 91000 -16040.674 -16040.674 -16111.515 -16111.515 274.16438 274.16438 36218.07 36218.07 3177.6105 3177.6105 Loop time of 174.944 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.596 hours/ns, 5.716 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 | 174.32 | 174.32 | 174.32 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11076 | 0.11076 | 0.11076 | 0.0 | 0.06 Output | 0.00018871 | 0.00018871 | 0.00018871 | 0.0 | 0.00 Modify | 0.44953 | 0.44953 | 0.44953 | 0.0 | 0.26 Other | | 0.06587 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4254.00 ave 4254 max 4254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264056.0 ave 264056 max 264056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264056 Ave neighs/atom = 132.02800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.406448251682, Press = -0.54516106692039 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -16040.674 -16040.674 -16111.515 -16111.515 274.16438 274.16438 36218.07 36218.07 3177.6105 3177.6105 92000 -16040.508 -16040.508 -16111.997 -16111.997 276.6709 276.6709 36265.959 36265.959 638.34866 638.34866 Loop time of 174.771 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.548 hours/ns, 5.722 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 | 174.15 | 174.15 | 174.15 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11162 | 0.11162 | 0.11162 | 0.0 | 0.06 Output | 0.00015454 | 0.00015454 | 0.00015454 | 0.0 | 0.00 Modify | 0.44642 | 0.44642 | 0.44642 | 0.0 | 0.26 Other | | 0.06519 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4290.00 ave 4290 max 4290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264718.0 ave 264718 max 264718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264718 Ave neighs/atom = 132.35900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.398004411725, Press = 0.398774080535371 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -16040.508 -16040.508 -16111.997 -16111.997 276.6709 276.6709 36265.959 36265.959 638.34866 638.34866 93000 -16040.591 -16040.591 -16110.921 -16110.921 272.18373 272.18373 36306.556 36306.556 -1167.6338 -1167.6338 Loop time of 174.34 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.428 hours/ns, 5.736 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 | 173.72 | 173.72 | 173.72 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11144 | 0.11144 | 0.11144 | 0.0 | 0.06 Output | 0.00020468 | 0.00020468 | 0.00020468 | 0.0 | 0.00 Modify | 0.44537 | 0.44537 | 0.44537 | 0.0 | 0.26 Other | | 0.06555 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268.00 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264410.0 ave 264410 max 264410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264410 Ave neighs/atom = 132.20500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.393359255189, Press = -0.288633795414265 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -16040.591 -16040.591 -16110.921 -16110.921 272.18373 272.18373 36306.556 36306.556 -1167.6338 -1167.6338 94000 -16040.981 -16040.981 -16112.44 -16112.44 276.55141 276.55141 36232.909 36232.909 2237.9126 2237.9126 Loop time of 174.658 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.516 hours/ns, 5.725 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 | 174.04 | 174.04 | 174.04 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11014 | 0.11014 | 0.11014 | 0.0 | 0.06 Output | 0.00016853 | 0.00016853 | 0.00016853 | 0.0 | 0.00 Modify | 0.44542 | 0.44542 | 0.44542 | 0.0 | 0.26 Other | | 0.06596 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4240.00 ave 4240 max 4240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263986.0 ave 263986 max 263986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263986 Ave neighs/atom = 131.99300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.388020507445, Press = -0.188709452468357 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -16040.981 -16040.981 -16112.44 -16112.44 276.55141 276.55141 36232.909 36232.909 2237.9126 2237.9126 95000 -16040.078 -16040.078 -16109.808 -16109.808 269.86172 269.86172 36291.202 36291.202 -365.42885 -365.42885 Loop time of 148.701 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.306 hours/ns, 6.725 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 | 148.19 | 148.19 | 148.19 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098634 | 0.098634 | 0.098634 | 0.0 | 0.07 Output | 0.00015594 | 0.00015594 | 0.00015594 | 0.0 | 0.00 Modify | 0.35477 | 0.35477 | 0.35477 | 0.0 | 0.24 Other | | 0.05995 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280.00 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264838.0 ave 264838 max 264838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264838 Ave neighs/atom = 132.41900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.379626642445, Press = -0.173689055217802 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -16040.078 -16040.078 -16109.808 -16109.808 269.86172 269.86172 36291.202 36291.202 -365.42885 -365.42885 96000 -16043.147 -16043.147 -16112.72 -16112.72 269.25344 269.25344 36275.121 36275.121 14.588057 14.588057 Loop time of 155.444 on 1 procs for 1000 steps with 2000 atoms Performance: 0.556 ns/day, 43.179 hours/ns, 6.433 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 | 154.9 | 154.9 | 154.9 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10263 | 0.10263 | 0.10263 | 0.0 | 0.07 Output | 0.00019611 | 0.00019611 | 0.00019611 | 0.0 | 0.00 Modify | 0.3751 | 0.3751 | 0.3751 | 0.0 | 0.24 Other | | 0.06165 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4294.00 ave 4294 max 4294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263972.0 ave 263972 max 263972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263972 Ave neighs/atom = 131.98600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.399257348531, Press = -0.661012756533207 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -16043.147 -16043.147 -16112.72 -16112.72 269.25344 269.25344 36275.121 36275.121 14.588057 14.588057 97000 -16038.977 -16038.977 -16110.656 -16110.656 277.40636 277.40636 36246.269 36246.269 1711.5736 1711.5736 Loop time of 175.696 on 1 procs for 1000 steps with 2000 atoms Performance: 0.492 ns/day, 48.804 hours/ns, 5.692 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 | 175.08 | 175.08 | 175.08 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11081 | 0.11081 | 0.11081 | 0.0 | 0.06 Output | 0.00019529 | 0.00019529 | 0.00019529 | 0.0 | 0.00 Modify | 0.44145 | 0.44145 | 0.44145 | 0.0 | 0.25 Other | | 0.06674 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285.00 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264478.0 ave 264478 max 264478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264478 Ave neighs/atom = 132.23900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.412428327437, Press = -0.00313179368088866 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -16038.977 -16038.977 -16110.656 -16110.656 277.40636 277.40636 36246.269 36246.269 1711.5736 1711.5736 98000 -16039.643 -16039.643 -16110.913 -16110.913 275.82244 275.82244 36310.664 36310.664 -1605.5327 -1605.5327 Loop time of 174.688 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.524 hours/ns, 5.725 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 | 174.07 | 174.07 | 174.07 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11095 | 0.11095 | 0.11095 | 0.0 | 0.06 Output | 0.00020288 | 0.00020288 | 0.00020288 | 0.0 | 0.00 Modify | 0.44166 | 0.44166 | 0.44166 | 0.0 | 0.25 Other | | 0.06549 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280.00 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264672.0 ave 264672 max 264672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264672 Ave neighs/atom = 132.33600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.411368779067, Press = -0.4242557113282 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -16039.643 -16039.643 -16110.913 -16110.913 275.82244 275.82244 36310.664 36310.664 -1605.5327 -1605.5327 99000 -16040.481 -16040.481 -16111.481 -16111.481 274.7759 274.7759 36262.488 36262.488 903.05492 903.05492 Loop time of 167.875 on 1 procs for 1000 steps with 2000 atoms Performance: 0.515 ns/day, 46.632 hours/ns, 5.957 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 | 167.28 | 167.28 | 167.28 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10756 | 0.10756 | 0.10756 | 0.0 | 0.06 Output | 0.00019739 | 0.00019739 | 0.00019739 | 0.0 | 0.00 Modify | 0.41913 | 0.41913 | 0.41913 | 0.0 | 0.25 Other | | 0.06447 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225.00 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264182.0 ave 264182 max 264182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264182 Ave neighs/atom = 132.09100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.44054850914, Press = -0.188770525268617 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -16040.481 -16040.481 -16111.481 -16111.481 274.7759 274.7759 36262.488 36262.488 903.05492 903.05492 100000 -16040.469 -16040.469 -16111.782 -16111.782 275.98718 275.98718 36294.507 36294.507 -870.64602 -870.64602 Loop time of 175.446 on 1 procs for 1000 steps with 2000 atoms Performance: 0.492 ns/day, 48.735 hours/ns, 5.700 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 | 174.82 | 174.82 | 174.82 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11073 | 0.11073 | 0.11073 | 0.0 | 0.06 Output | 0.00019201 | 0.00019201 | 0.00019201 | 0.0 | 0.00 Modify | 0.44628 | 0.44628 | 0.44628 | 0.0 | 0.25 Other | | 0.06707 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4260.00 ave 4260 max 4260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264604.0 ave 264604 max 264604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264604 Ave neighs/atom = 132.30200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.440037453025, Press = -0.178089797819495 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -16040.469 -16040.469 -16111.782 -16111.782 275.98718 275.98718 36294.507 36294.507 -870.64602 -870.64602 101000 -16040.359 -16040.359 -16110.208 -16110.208 270.32567 270.32567 36282.684 36282.684 -86.706302 -86.706302 Loop time of 150.397 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.777 hours/ns, 6.649 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.88 | 149.88 | 149.88 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10048 | 0.10048 | 0.10048 | 0.0 | 0.07 Output | 0.00015797 | 0.00015797 | 0.00015797 | 0.0 | 0.00 Modify | 0.35897 | 0.35897 | 0.35897 | 0.0 | 0.24 Other | | 0.06002 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4273.00 ave 4273 max 4273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264210.0 ave 264210 max 264210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264210 Ave neighs/atom = 132.10500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.473576142937, Press = -0.180832008879348 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -16040.359 -16040.359 -16110.208 -16110.208 270.32567 270.32567 36282.684 36282.684 -86.706302 -86.706302 102000 -16042.143 -16042.143 -16111.322 -16111.322 267.72794 267.72794 36301.82 36301.82 -1237.5106 -1237.5106 Loop time of 148.201 on 1 procs for 1000 steps with 2000 atoms Performance: 0.583 ns/day, 41.167 hours/ns, 6.748 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 | 147.69 | 147.69 | 147.69 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09794 | 0.09794 | 0.09794 | 0.0 | 0.07 Output | 0.0001927 | 0.0001927 | 0.0001927 | 0.0 | 0.00 Modify | 0.35133 | 0.35133 | 0.35133 | 0.0 | 0.24 Other | | 0.05963 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269.00 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264150.0 ave 264150 max 264150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264150 Ave neighs/atom = 132.07500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.475158370913, Press = -0.288376942055658 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -16042.143 -16042.143 -16111.322 -16111.322 267.72794 267.72794 36301.82 36301.82 -1237.5106 -1237.5106 103000 -16038.85 -16038.85 -16109.809 -16109.809 274.61527 274.61527 36261.114 36261.114 1355.6498 1355.6498 Loop time of 161.192 on 1 procs for 1000 steps with 2000 atoms Performance: 0.536 ns/day, 44.776 hours/ns, 6.204 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 | 160.63 | 160.63 | 160.63 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10577 | 0.10577 | 0.10577 | 0.0 | 0.07 Output | 0.00015625 | 0.00015625 | 0.00015625 | 0.0 | 0.00 Modify | 0.39771 | 0.39771 | 0.39771 | 0.0 | 0.25 Other | | 0.06222 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4251.00 ave 4251 max 4251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264120.0 ave 264120 max 264120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264120 Ave neighs/atom = 132.06000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.486461560516, Press = -0.220753749118468 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -16038.85 -16038.85 -16109.809 -16109.809 274.61527 274.61527 36261.114 36261.114 1355.6498 1355.6498 104000 -16040.227 -16040.227 -16111.918 -16111.918 277.45185 277.45185 36300.943 36300.943 -1178.6588 -1178.6588 Loop time of 149.972 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.659 hours/ns, 6.668 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 | 149.45 | 149.45 | 149.45 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099521 | 0.099521 | 0.099521 | 0.0 | 0.07 Output | 0.00015418 | 0.00015418 | 0.00015418 | 0.0 | 0.00 Modify | 0.36027 | 0.36027 | 0.36027 | 0.0 | 0.24 Other | | 0.06025 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262.00 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264576.0 ave 264576 max 264576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264576 Ave neighs/atom = 132.28800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.482195156163, Press = -0.431418964020486 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -16040.227 -16040.227 -16111.918 -16111.918 277.45185 277.45185 36300.943 36300.943 -1178.6588 -1178.6588 105000 -16041.2 -16041.2 -16111.964 -16111.964 273.86448 273.86448 36236.096 36236.096 2253.6217 2253.6217 Loop time of 164.965 on 1 procs for 1000 steps with 2000 atoms Performance: 0.524 ns/day, 45.824 hours/ns, 6.062 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 | 164.38 | 164.38 | 164.38 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10804 | 0.10804 | 0.10804 | 0.0 | 0.07 Output | 0.0001543 | 0.0001543 | 0.0001543 | 0.0 | 0.00 Modify | 0.40869 | 0.40869 | 0.40869 | 0.0 | 0.25 Other | | 0.06457 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275.00 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264156.0 ave 264156 max 264156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264156 Ave neighs/atom = 132.07800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.50921517921, Press = 0.100921598187772 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -16041.2 -16041.2 -16111.964 -16111.964 273.86448 273.86448 36236.096 36236.096 2253.6217 2253.6217 106000 -16040.103 -16040.103 -16109.535 -16109.535 268.71128 268.71128 36333.573 36333.573 -2426.9778 -2426.9778 Loop time of 174.133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.370 hours/ns, 5.743 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 | 173.51 | 173.51 | 173.51 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11199 | 0.11199 | 0.11199 | 0.0 | 0.06 Output | 0.00015703 | 0.00015703 | 0.00015703 | 0.0 | 0.00 Modify | 0.44099 | 0.44099 | 0.44099 | 0.0 | 0.25 Other | | 0.06587 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272.00 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264826.0 ave 264826 max 264826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264826 Ave neighs/atom = 132.41300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.509371754504, Press = 0.064695121614676 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -16040.103 -16040.103 -16109.535 -16109.535 268.71128 268.71128 36333.573 36333.573 -2426.9778 -2426.9778 107000 -16038.68 -16038.68 -16112.057 -16112.057 283.97705 283.97705 36251.064 36251.064 1451.6942 1451.6942 Loop time of 171.828 on 1 procs for 1000 steps with 2000 atoms Performance: 0.503 ns/day, 47.730 hours/ns, 5.820 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 | 171.22 | 171.22 | 171.22 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10826 | 0.10826 | 0.10826 | 0.0 | 0.06 Output | 0.00015444 | 0.00015444 | 0.00015444 | 0.0 | 0.00 Modify | 0.43261 | 0.43261 | 0.43261 | 0.0 | 0.25 Other | | 0.06546 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255.00 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263682.0 ave 263682 max 263682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263682 Ave neighs/atom = 131.84100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.500894968484, Press = -0.167232984088626 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -16038.68 -16038.68 -16112.057 -16112.057 283.97705 283.97705 36251.064 36251.064 1451.6942 1451.6942 108000 -16042.165 -16042.165 -16112.992 -16112.992 274.11101 274.11101 36307.332 36307.332 -1774.4612 -1774.4612 Loop time of 153.353 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.598 hours/ns, 6.521 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 | 152.82 | 152.82 | 152.82 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10192 | 0.10192 | 0.10192 | 0.0 | 0.07 Output | 0.00045908 | 0.00045908 | 0.00045908 | 0.0 | 0.00 Modify | 0.37158 | 0.37158 | 0.37158 | 0.0 | 0.24 Other | | 0.06123 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4303.00 ave 4303 max 4303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264672.0 ave 264672 max 264672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264672 Ave neighs/atom = 132.33600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.477633507369, Press = 0.162664277689193 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -16042.165 -16042.165 -16112.992 -16112.992 274.11101 274.11101 36307.332 36307.332 -1774.4612 -1774.4612 109000 -16041.657 -16041.657 -16111.387 -16111.387 269.86316 269.86316 36250.49 36250.49 1325.7543 1325.7543 Loop time of 148.685 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.301 hours/ns, 6.726 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 | 148.17 | 148.17 | 148.17 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099601 | 0.099601 | 0.099601 | 0.0 | 0.07 Output | 0.00020035 | 0.00020035 | 0.00020035 | 0.0 | 0.00 Modify | 0.35419 | 0.35419 | 0.35419 | 0.0 | 0.24 Other | | 0.05989 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272.00 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264352.0 ave 264352 max 264352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264352 Ave neighs/atom = 132.17600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.497062955606, Press = 0.0101055363011108 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -16041.657 -16041.657 -16111.387 -16111.387 269.86316 269.86316 36250.49 36250.49 1325.7543 1325.7543 110000 -16039.672 -16039.672 -16110.152 -16110.152 272.76398 272.76398 36319.007 36319.007 -1926.6131 -1926.6131 Loop time of 174.991 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.609 hours/ns, 5.715 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 | 174.37 | 174.37 | 174.37 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11051 | 0.11051 | 0.11051 | 0.0 | 0.06 Output | 0.00015355 | 0.00015355 | 0.00015355 | 0.0 | 0.00 Modify | 0.4457 | 0.4457 | 0.4457 | 0.0 | 0.25 Other | | 0.06541 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4241.00 ave 4241 max 4241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264710.0 ave 264710 max 264710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264710 Ave neighs/atom = 132.35500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.496847216582, Press = 0.0428189764108692 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -16039.672 -16039.672 -16110.152 -16110.152 272.76398 272.76398 36319.007 36319.007 -1926.6131 -1926.6131 111000 -16041.749 -16041.749 -16112.107 -16112.107 272.29245 272.29245 36273.153 36273.153 421.87871 421.87871 Loop time of 174.952 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.598 hours/ns, 5.716 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 | 174.33 | 174.33 | 174.33 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11125 | 0.11125 | 0.11125 | 0.0 | 0.06 Output | 0.00020751 | 0.00020751 | 0.00020751 | 0.0 | 0.00 Modify | 0.44476 | 0.44476 | 0.44476 | 0.0 | 0.25 Other | | 0.06555 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274.00 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263838.0 ave 263838 max 263838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263838 Ave neighs/atom = 131.91900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.482097941272, Press = -0.320963599947155 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -16041.749 -16041.749 -16112.107 -16112.107 272.29245 272.29245 36273.153 36273.153 421.87871 421.87871 112000 -16039.78 -16039.78 -16111.536 -16111.536 277.70439 277.70439 36291.757 36291.757 -593.73744 -593.73744 Loop time of 174.631 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.509 hours/ns, 5.726 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 | 174.01 | 174.01 | 174.01 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11102 | 0.11102 | 0.11102 | 0.0 | 0.06 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.44185 | 0.44185 | 0.44185 | 0.0 | 0.25 Other | | 0.06607 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4300.00 ave 4300 max 4300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264338.0 ave 264338 max 264338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264338 Ave neighs/atom = 132.16900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.488406649426, Press = -0.266059326932852 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -16039.78 -16039.78 -16111.536 -16111.536 277.70439 277.70439 36291.757 36291.757 -593.73744 -593.73744 113000 -16040.98 -16040.98 -16110.757 -16110.757 270.04182 270.04182 36262.037 36262.037 1105.6016 1105.6016 Loop time of 167.333 on 1 procs for 1000 steps with 2000 atoms Performance: 0.516 ns/day, 46.481 hours/ns, 5.976 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 | 166.74 | 166.74 | 166.74 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11011 | 0.11011 | 0.11011 | 0.0 | 0.07 Output | 0.00019243 | 0.00019243 | 0.00019243 | 0.0 | 0.00 Modify | 0.41889 | 0.41889 | 0.41889 | 0.0 | 0.25 Other | | 0.0645 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4292.00 ave 4292 max 4292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264218.0 ave 264218 max 264218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264218 Ave neighs/atom = 132.10900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.476396139779, Press = -0.598645252020955 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -16040.98 -16040.98 -16110.757 -16110.757 270.04182 270.04182 36262.037 36262.037 1105.6016 1105.6016 114000 -16038.408 -16038.408 -16110.087 -16110.087 277.4069 277.4069 36248.04 36248.04 2098.8067 2098.8067 Loop time of 172.432 on 1 procs for 1000 steps with 2000 atoms Performance: 0.501 ns/day, 47.898 hours/ns, 5.799 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 | 171.82 | 171.82 | 171.82 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10971 | 0.10971 | 0.10971 | 0.0 | 0.06 Output | 0.00019211 | 0.00019211 | 0.00019211 | 0.0 | 0.00 Modify | 0.4355 | 0.4355 | 0.4355 | 0.0 | 0.25 Other | | 0.06487 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284.00 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264518.0 ave 264518 max 264518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264518 Ave neighs/atom = 132.25900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.483976757726, Press = -0.0336155102323301 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -16038.408 -16038.408 -16110.087 -16110.087 277.4069 277.4069 36248.04 36248.04 2098.8067 2098.8067 115000 -16041.512 -16041.512 -16110.762 -16110.762 268.00333 268.00333 36314.764 36314.764 -1736.6124 -1736.6124 Loop time of 173.745 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.262 hours/ns, 5.756 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 | 173.13 | 173.13 | 173.13 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11074 | 0.11074 | 0.11074 | 0.0 | 0.06 Output | 0.00015566 | 0.00015566 | 0.00015566 | 0.0 | 0.00 Modify | 0.43749 | 0.43749 | 0.43749 | 0.0 | 0.25 Other | | 0.06552 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4259.00 ave 4259 max 4259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264552.0 ave 264552 max 264552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264552 Ave neighs/atom = 132.27600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.492691191521, Press = 0.106689903552596 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -16041.512 -16041.512 -16110.762 -16110.762 268.00333 268.00333 36314.764 36314.764 -1736.6124 -1736.6124 116000 -16039.722 -16039.722 -16110.753 -16110.753 274.89677 274.89677 36250.551 36250.551 1744.6835 1744.6835 Loop time of 174.177 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.383 hours/ns, 5.741 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 | 173.56 | 173.56 | 173.56 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11095 | 0.11095 | 0.11095 | 0.0 | 0.06 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.43966 | 0.43966 | 0.43966 | 0.0 | 0.25 Other | | 0.0657 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283.00 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263960.0 ave 263960 max 263960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263960 Ave neighs/atom = 131.98000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.485560120588, Press = -0.102519325470064 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -16039.722 -16039.722 -16110.753 -16110.753 274.89677 274.89677 36250.551 36250.551 1744.6835 1744.6835 117000 -16041.898 -16041.898 -16112.023 -16112.023 271.39064 271.39064 36282.633 36282.633 -151.64019 -151.64019 Loop time of 174.307 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.419 hours/ns, 5.737 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 | 173.69 | 173.69 | 173.69 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11092 | 0.11092 | 0.11092 | 0.0 | 0.06 Output | 0.00015601 | 0.00015601 | 0.00015601 | 0.0 | 0.00 Modify | 0.44298 | 0.44298 | 0.44298 | 0.0 | 0.25 Other | | 0.0655 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277.00 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264584.0 ave 264584 max 264584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264584 Ave neighs/atom = 132.29200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.46941920804, Press = -0.0160244098008753 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -16041.898 -16041.898 -16112.023 -16112.023 271.39064 271.39064 36282.633 36282.633 -151.64019 -151.64019 118000 -16042.114 -16042.114 -16112.461 -16112.461 272.25208 272.25208 36269.757 36269.757 313.55711 313.55711 Loop time of 173.873 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.298 hours/ns, 5.751 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 | 173.25 | 173.25 | 173.25 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1109 | 0.1109 | 0.1109 | 0.0 | 0.06 Output | 0.00016164 | 0.00016164 | 0.00016164 | 0.0 | 0.00 Modify | 0.44309 | 0.44309 | 0.44309 | 0.0 | 0.25 Other | | 0.06659 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256.00 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264358.0 ave 264358 max 264358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264358 Ave neighs/atom = 132.17900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.469927965325, Press = 0.226854909591186 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -16042.114 -16042.114 -16112.461 -16112.461 272.25208 272.25208 36269.757 36269.757 313.55711 313.55711 119000 -16036.966 -16036.966 -16111.143 -16111.143 287.07164 287.07164 36276.734 36276.734 229.48779 229.48779 Loop time of 174.571 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.492 hours/ns, 5.728 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 | 173.95 | 173.95 | 173.95 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11094 | 0.11094 | 0.11094 | 0.0 | 0.06 Output | 0.00019031 | 0.00019031 | 0.00019031 | 0.0 | 0.00 Modify | 0.44216 | 0.44216 | 0.44216 | 0.0 | 0.25 Other | | 0.0656 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4251.00 ave 4251 max 4251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264578.0 ave 264578 max 264578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264578 Ave neighs/atom = 132.28900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.478908454971, Press = -0.0149147182175348 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -16036.966 -16036.966 -16111.143 -16111.143 287.07164 287.07164 36276.734 36276.734 229.48779 229.48779 120000 -16042.585 -16042.585 -16112.794 -16112.794 271.7164 271.7164 36252.488 36252.488 1154.8573 1154.8573 Loop time of 174.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.454 hours/ns, 5.733 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 | 173.82 | 173.82 | 173.82 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11063 | 0.11063 | 0.11063 | 0.0 | 0.06 Output | 0.00019032 | 0.00019032 | 0.00019032 | 0.0 | 0.00 Modify | 0.44403 | 0.44403 | 0.44403 | 0.0 | 0.25 Other | | 0.06569 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262.00 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264166.0 ave 264166 max 264166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264166 Ave neighs/atom = 132.08300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.487230892237, Press = -0.244318456617743 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -16042.585 -16042.585 -16112.794 -16112.794 271.7164 271.7164 36252.488 36252.488 1154.8573 1154.8573 121000 -16039.828 -16039.828 -16110.709 -16110.709 274.31669 274.31669 36310.533 36310.533 -1374.06 -1374.06 Loop time of 175.637 on 1 procs for 1000 steps with 2000 atoms Performance: 0.492 ns/day, 48.788 hours/ns, 5.694 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 | 175.01 | 175.01 | 175.01 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1109 | 0.1109 | 0.1109 | 0.0 | 0.06 Output | 0.00015624 | 0.00015624 | 0.00015624 | 0.0 | 0.00 Modify | 0.44585 | 0.44585 | 0.44585 | 0.0 | 0.25 Other | | 0.06605 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4252.00 ave 4252 max 4252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264952.0 ave 264952 max 264952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264952 Ave neighs/atom = 132.47600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.485313436322, Press = 0.00216681892294725 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -16039.828 -16039.828 -16110.709 -16110.709 274.31669 274.31669 36310.533 36310.533 -1374.06 -1374.06 122000 -16042.151 -16042.151 -16110.824 -16110.824 265.76841 265.76841 36273.018 36273.018 396.8563 396.8563 Loop time of 175.105 on 1 procs for 1000 steps with 2000 atoms Performance: 0.493 ns/day, 48.640 hours/ns, 5.711 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 | 174.49 | 174.49 | 174.49 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1102 | 0.1102 | 0.1102 | 0.0 | 0.06 Output | 0.00015519 | 0.00015519 | 0.00015519 | 0.0 | 0.00 Modify | 0.44263 | 0.44263 | 0.44263 | 0.0 | 0.25 Other | | 0.06513 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4241.00 ave 4241 max 4241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263978.0 ave 263978 max 263978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263978 Ave neighs/atom = 131.98900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.469192437664, Press = -0.375393546300197 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -16042.151 -16042.151 -16110.824 -16110.824 265.76841 265.76841 36273.018 36273.018 396.8563 396.8563 123000 -16041.162 -16041.162 -16111.472 -16111.472 272.10402 272.10402 36329.544 36329.544 -2527.627 -2527.627 Loop time of 171.386 on 1 procs for 1000 steps with 2000 atoms Performance: 0.504 ns/day, 47.607 hours/ns, 5.835 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 | 170.77 | 170.77 | 170.77 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11194 | 0.11194 | 0.11194 | 0.0 | 0.07 Output | 0.00019973 | 0.00019973 | 0.00019973 | 0.0 | 0.00 Modify | 0.43551 | 0.43551 | 0.43551 | 0.0 | 0.25 Other | | 0.06471 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285.00 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264490.0 ave 264490 max 264490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264490 Ave neighs/atom = 132.24500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459245015158, Press = 0.0317188414258707 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -16041.162 -16041.162 -16111.472 -16111.472 272.10402 272.10402 36329.544 36329.544 -2527.627 -2527.627 124000 -16040.561 -16040.561 -16109.908 -16109.908 268.38157 268.38157 36249.903 36249.903 1646.753 1646.753 Loop time of 174.19 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.386 hours/ns, 5.741 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 | 173.57 | 173.57 | 173.57 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11141 | 0.11141 | 0.11141 | 0.0 | 0.06 Output | 0.00015314 | 0.00015314 | 0.00015314 | 0.0 | 0.00 Modify | 0.44309 | 0.44309 | 0.44309 | 0.0 | 0.25 Other | | 0.06463 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255.00 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263806.0 ave 263806 max 263806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263806 Ave neighs/atom = 131.90300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.45229142292, Press = -0.120402706077215 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -16040.561 -16040.561 -16109.908 -16109.908 268.38157 268.38157 36249.903 36249.903 1646.753 1646.753 125000 -16039.953 -16039.953 -16111.776 -16111.776 277.96147 277.96147 36266.49 36266.49 556.52518 556.52518 Loop time of 172.314 on 1 procs for 1000 steps with 2000 atoms Performance: 0.501 ns/day, 47.865 hours/ns, 5.803 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 | 171.7 | 171.7 | 171.7 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11109 | 0.11109 | 0.11109 | 0.0 | 0.06 Output | 0.00015665 | 0.00015665 | 0.00015665 | 0.0 | 0.00 Modify | 0.43542 | 0.43542 | 0.43542 | 0.0 | 0.25 Other | | 0.06432 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278.00 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264364.0 ave 264364 max 264364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264364 Ave neighs/atom = 132.18200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.428466321822, Press = -0.188797463865541 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -16039.953 -16039.953 -16111.776 -16111.776 277.96147 277.96147 36266.49 36266.49 556.52518 556.52518 126000 -16040.641 -16040.641 -16111.887 -16111.887 275.73187 275.73187 36248.671 36248.671 1443.5697 1443.5697 Loop time of 174.487 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.469 hours/ns, 5.731 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 | 173.87 | 173.87 | 173.87 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11187 | 0.11187 | 0.11187 | 0.0 | 0.06 Output | 0.00015586 | 0.00015586 | 0.00015586 | 0.0 | 0.00 Modify | 0.44191 | 0.44191 | 0.44191 | 0.0 | 0.25 Other | | 0.0651 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255.00 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264492.0 ave 264492 max 264492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264492 Ave neighs/atom = 132.24600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.417745172346, Press = -0.244951421961935 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -16040.641 -16040.641 -16111.887 -16111.887 275.73187 275.73187 36248.671 36248.671 1443.5697 1443.5697 127000 -16039.629 -16039.629 -16110.392 -16110.392 273.86139 273.86139 36281.835 36281.835 50.083839 50.083839 Loop time of 174.347 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.430 hours/ns, 5.736 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 | 173.73 | 173.73 | 173.73 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11091 | 0.11091 | 0.11091 | 0.0 | 0.06 Output | 0.00019404 | 0.00019404 | 0.00019404 | 0.0 | 0.00 Modify | 0.44186 | 0.44186 | 0.44186 | 0.0 | 0.25 Other | | 0.06562 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285.00 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264678.0 ave 264678 max 264678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264678 Ave neighs/atom = 132.33900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397999152576, Press = -0.425770896440312 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -16039.629 -16039.629 -16110.392 -16110.392 273.86139 273.86139 36281.835 36281.835 50.083839 50.083839 128000 -16042.292 -16042.292 -16112.226 -16112.226 270.65292 270.65292 36235.8 36235.8 2249.6569 2249.6569 Loop time of 160.601 on 1 procs for 1000 steps with 2000 atoms Performance: 0.538 ns/day, 44.611 hours/ns, 6.227 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.03 | 160.03 | 160.03 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10586 | 0.10586 | 0.10586 | 0.0 | 0.07 Output | 0.00015526 | 0.00015526 | 0.00015526 | 0.0 | 0.00 Modify | 0.39838 | 0.39838 | 0.39838 | 0.0 | 0.25 Other | | 0.06348 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4293.00 ave 4293 max 4293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264118.0 ave 264118 max 264118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264118 Ave neighs/atom = 132.05900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.395804722021, Press = 0.0887946559724898 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -16042.292 -16042.292 -16112.226 -16112.226 270.65292 270.65292 36235.8 36235.8 2249.6569 2249.6569 129000 -16040.96 -16040.96 -16111.45 -16111.45 272.80245 272.80245 36332.864 36332.864 -2831.0646 -2831.0646 Loop time of 148.422 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.228 hours/ns, 6.738 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 | 147.91 | 147.91 | 147.91 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098696 | 0.098696 | 0.098696 | 0.0 | 0.07 Output | 0.00015848 | 0.00015848 | 0.00015848 | 0.0 | 0.00 Modify | 0.35301 | 0.35301 | 0.35301 | 0.0 | 0.24 Other | | 0.06088 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266.00 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264976.0 ave 264976 max 264976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264976 Ave neighs/atom = 132.48800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.410465410216, Press = -0.883205243588058 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -16040.96 -16040.96 -16111.45 -16111.45 272.80245 272.80245 36332.864 36332.864 -2831.0646 -2831.0646 130000 -16042.782 -16042.782 -16111.044 -16111.044 264.17913 264.17913 36287.452 36287.452 -452.13526 -452.13526 Loop time of 147.732 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.037 hours/ns, 6.769 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 | 147.22 | 147.22 | 147.22 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097874 | 0.097874 | 0.097874 | 0.0 | 0.07 Output | 0.00015441 | 0.00015441 | 0.00015441 | 0.0 | 0.00 Modify | 0.35158 | 0.35158 | 0.35158 | 0.0 | 0.24 Other | | 0.0607 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4251.00 ave 4251 max 4251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263956.0 ave 263956 max 263956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263956 Ave neighs/atom = 131.97800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.377849345673, Press = -0.367918402253653 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -16042.782 -16042.782 -16111.044 -16111.044 264.17913 264.17913 36287.452 36287.452 -452.13526 -452.13526 131000 -16040.944 -16040.944 -16110.786 -16110.786 270.29522 270.29522 36291.907 36291.907 -706.76681 -706.76681 Loop time of 147.77 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.047 hours/ns, 6.767 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 | 147.26 | 147.26 | 147.26 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098906 | 0.098906 | 0.098906 | 0.0 | 0.07 Output | 0.00015411 | 0.00015411 | 0.00015411 | 0.0 | 0.00 Modify | 0.35209 | 0.35209 | 0.35209 | 0.0 | 0.24 Other | | 0.0603 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4249.00 ave 4249 max 4249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264030.0 ave 264030 max 264030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264030 Ave neighs/atom = 132.01500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.37084442239, Press = 0.090372669136928 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -16040.944 -16040.944 -16110.786 -16110.786 270.29522 270.29522 36291.907 36291.907 -706.76681 -706.76681 132000 -16039.895 -16039.895 -16111.08 -16111.08 275.49171 275.49171 36307.731 36307.731 -1398.5227 -1398.5227 Loop time of 148.013 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.115 hours/ns, 6.756 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 | 147.5 | 147.5 | 147.5 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097688 | 0.097688 | 0.097688 | 0.0 | 0.07 Output | 0.00015443 | 0.00015443 | 0.00015443 | 0.0 | 0.00 Modify | 0.3516 | 0.3516 | 0.3516 | 0.0 | 0.24 Other | | 0.06087 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281.00 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264254.0 ave 264254 max 264254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264254 Ave neighs/atom = 132.12700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.358110049401, Press = -0.313434684677906 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -16039.895 -16039.895 -16111.08 -16111.08 275.49171 275.49171 36307.731 36307.731 -1398.5227 -1398.5227 133000 -16042.245 -16042.245 -16110.757 -16110.757 265.14829 265.14829 36259.411 36259.411 1048.263 1048.263 Loop time of 148.033 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.120 hours/ns, 6.755 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 | 147.52 | 147.52 | 147.52 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099064 | 0.099064 | 0.099064 | 0.0 | 0.07 Output | 0.00020186 | 0.00020186 | 0.00020186 | 0.0 | 0.00 Modify | 0.3519 | 0.3519 | 0.3519 | 0.0 | 0.24 Other | | 0.06029 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263.00 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264176.0 ave 264176 max 264176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264176 Ave neighs/atom = 132.08800 Neighbor list builds = 0 Dangerous builds = 0 36280.5787190625 LAMMPS calculation completed