Loading examples/USER/misc/orient_eco/Ni_u3.eam 0 → 120000 +1 −0 Original line number Diff line number Diff line ../../../../potentials/Ni_u3.eam No newline at end of file examples/USER/misc/orient_eco/sigma5.lammps→examples/USER/misc/orient_eco/data.sigma5100755 → 100644 +0 −0 File moved.File mode changed from 100755 to 100644. View file examples/USER/misc/orient_eco/in.orient_eco 0 → 100644 +20 −0 Original line number Diff line number Diff line units metal atom_style atomic read_data data.sigma5 pair_style eam pair_coeff * * Ni_u3.eam timestep 0.001 fix integrator all npt temp 750 750 0.1 iso 0 0 0.1 fix eco all orient/eco 0.08 0.25 3.6 sigma5.ori thermo 100 thermo_style custom step temp etotal press vol f_eco velocity all create 750 18527782 #dump save all custom 100 orient_eco.dump xs ys zs f_eco[1] f_eco[2] #dump_modify save sort id run 1000 examples/USER/misc/orient_eco/log.2Jun2020.orent_eco.g++.1 0 → 100644 +91 −0 Original line number Diff line number Diff line LAMMPS (5 May 2020) using 1 OpenMP thread(s) per MPI task units metal atom_style atomic read_data data.sigma5 orthogonal box = (-90.272 -4.42719e-07 0) to (90.272 88.5438 17.5) 1 by 1 by 1 MPI processor grid reading atoms ... 25600 atoms read_data CPU = 0.0209658 secs pair_style eam pair_coeff * * Ni_u3.eam Reading potential file Ni_u3.eam with DATE: 2007-06-11 timestep 0.001 fix integrator all npt temp 750 750 0.1 iso 0 0 0.1 fix eco all orient/eco 0.08 0.25 3.6 sigma5.ori thermo 100 thermo_style custom step temp etotal press vol f_eco velocity all create 750 18527782 #dump save all custom 100 orient_eco.dump xs ys zs f_eco[1] f_eco[2] #dump_modify save sort id run 1000 fix orient/eco: cutoff=3.600000 norm_fac=30.012844 neighbors=18 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 54 27 6 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (2) fix orient/eco, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 107.4 | 107.4 | 107.4 Mbytes Step Temp TotEng Press Volume f_eco 0 750 -111027.95 15148.458 279755.85 8.7507522e-10 100 422.27806 -110928.76 213.95562 285332.65 -0.9445869 200 388.82804 -110721.03 -482.03081 286441.76 -0.62401498 300 441.96877 -110478.76 -174.17824 286638.76 -0.84438548 400 486.68584 -110211.69 60.449185 287024.35 -1.1228851 500 530.74819 -109923.82 96.672717 287554.06 -2.2396258 600 569.97656 -109623.63 -77.584646 288223.23 -3.1029924 700 615.98095 -109318.75 -64.920979 288793.81 -5.0459701 800 664.91881 -109021.02 -62.347415 289323.84 -6.1930838 900 704.83039 -108741.73 365.8898 289827.26 -9.8340949 1000 734.71441 -108502.96 1119.6572 290190 -12.049805 Loop time of 114.325 on 1 procs for 1000 steps with 25600 atoms Performance: 0.756 ns/day, 31.757 hours/ns, 8.747 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 | 27.174 | 27.174 | 27.174 | 0.0 | 23.77 Neigh | 0.82192 | 0.82192 | 0.82192 | 0.0 | 0.72 Comm | 0.12876 | 0.12876 | 0.12876 | 0.0 | 0.11 Output | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.00 Modify | 86.114 | 86.114 | 86.114 | 0.0 | 75.32 Other | | 0.0853 | | | 0.07 Nlocal: 25600 ave 25600 max 25600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28247 ave 28247 max 28247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.59182e+06 ave 1.59182e+06 max 1.59182e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.18365e+06 ave 3.18365e+06 max 3.18365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3183648 Ave neighs/atom = 124.361 Neighbor list builds = 10 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:01:54 examples/USER/misc/orient_eco/log.2Jun2020.orent_eco.g++.4 0 → 100644 +91 −0 Original line number Diff line number Diff line LAMMPS (5 May 2020) using 1 OpenMP thread(s) per MPI task units metal atom_style atomic read_data data.sigma5 orthogonal box = (-90.272 -4.42719e-07 0) to (90.272 88.5438 17.5) 4 by 1 by 1 MPI processor grid reading atoms ... 25600 atoms read_data CPU = 0.0275698 secs pair_style eam pair_coeff * * Ni_u3.eam Reading potential file Ni_u3.eam with DATE: 2007-06-11 timestep 0.001 fix integrator all npt temp 750 750 0.1 iso 0 0 0.1 fix eco all orient/eco 0.08 0.25 3.6 sigma5.ori thermo 100 thermo_style custom step temp etotal press vol f_eco velocity all create 750 18527782 #dump save all custom 100 orient_eco.dump xs ys zs f_eco[1] f_eco[2] #dump_modify save sort id run 1000 fix orient/eco: cutoff=3.600000 norm_fac=30.012844 neighbors=18 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 54 27 6 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (2) fix orient/eco, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 31.41 | 31.5 | 31.6 Mbytes Step Temp TotEng Press Volume f_eco 0 750 -111027.95 15148.458 279755.85 8.749339e-10 100 422.2681 -110928.91 213.80039 285331.89 -0.89527716 200 388.81794 -110721.17 -481.38349 286440.76 -0.58341827 300 441.89999 -110478.99 -175.70299 286638.58 -0.74804169 400 486.69333 -110212.01 61.917355 287023.71 -0.83525384 500 530.62012 -109924.46 96.49276 287552 -1.7328841 600 569.89036 -109624.5 -78.252217 288224.25 -2.3216775 700 615.71719 -109319.76 -61.072041 288795.44 -3.7080665 800 664.86797 -109021.92 -52.316387 289313.22 -4.603192 900 703.88411 -108742.88 329.87308 289838.93 -8.1835743 1000 734.57012 -108504.44 1032.3825 290208.8 -9.5778417 Loop time of 34.6285 on 4 procs for 1000 steps with 25600 atoms Performance: 2.495 ns/day, 9.619 hours/ns, 28.878 timesteps/s 98.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.109 | 7.1216 | 7.136 | 0.4 | 20.57 Neigh | 0.21069 | 0.21649 | 0.22302 | 1.1 | 0.63 Comm | 0.15651 | 0.1704 | 0.17919 | 2.1 | 0.49 Output | 0.0003221 | 0.00059247 | 0.0013802 | 0.0 | 0.00 Modify | 27.057 | 27.074 | 27.084 | 0.2 | 78.18 Other | | 0.04514 | | | 0.13 Nlocal: 6400 ave 6429 max 6369 min Histogram: 1 1 0 0 0 0 0 0 0 2 Nghost: 9867.75 ave 9885 max 9846 min Histogram: 1 0 0 0 1 0 0 1 0 1 Neighs: 397746 ave 401713 max 393565 min Histogram: 1 1 0 0 0 0 0 0 1 1 FullNghs: 795492 ave 802928 max 788138 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 3181966 Ave neighs/atom = 124.296 Neighbor list builds = 10 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:34 Loading
examples/USER/misc/orient_eco/Ni_u3.eam 0 → 120000 +1 −0 Original line number Diff line number Diff line ../../../../potentials/Ni_u3.eam No newline at end of file
examples/USER/misc/orient_eco/sigma5.lammps→examples/USER/misc/orient_eco/data.sigma5100755 → 100644 +0 −0 File moved.File mode changed from 100755 to 100644. View file
examples/USER/misc/orient_eco/in.orient_eco 0 → 100644 +20 −0 Original line number Diff line number Diff line units metal atom_style atomic read_data data.sigma5 pair_style eam pair_coeff * * Ni_u3.eam timestep 0.001 fix integrator all npt temp 750 750 0.1 iso 0 0 0.1 fix eco all orient/eco 0.08 0.25 3.6 sigma5.ori thermo 100 thermo_style custom step temp etotal press vol f_eco velocity all create 750 18527782 #dump save all custom 100 orient_eco.dump xs ys zs f_eco[1] f_eco[2] #dump_modify save sort id run 1000
examples/USER/misc/orient_eco/log.2Jun2020.orent_eco.g++.1 0 → 100644 +91 −0 Original line number Diff line number Diff line LAMMPS (5 May 2020) using 1 OpenMP thread(s) per MPI task units metal atom_style atomic read_data data.sigma5 orthogonal box = (-90.272 -4.42719e-07 0) to (90.272 88.5438 17.5) 1 by 1 by 1 MPI processor grid reading atoms ... 25600 atoms read_data CPU = 0.0209658 secs pair_style eam pair_coeff * * Ni_u3.eam Reading potential file Ni_u3.eam with DATE: 2007-06-11 timestep 0.001 fix integrator all npt temp 750 750 0.1 iso 0 0 0.1 fix eco all orient/eco 0.08 0.25 3.6 sigma5.ori thermo 100 thermo_style custom step temp etotal press vol f_eco velocity all create 750 18527782 #dump save all custom 100 orient_eco.dump xs ys zs f_eco[1] f_eco[2] #dump_modify save sort id run 1000 fix orient/eco: cutoff=3.600000 norm_fac=30.012844 neighbors=18 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 54 27 6 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (2) fix orient/eco, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 107.4 | 107.4 | 107.4 Mbytes Step Temp TotEng Press Volume f_eco 0 750 -111027.95 15148.458 279755.85 8.7507522e-10 100 422.27806 -110928.76 213.95562 285332.65 -0.9445869 200 388.82804 -110721.03 -482.03081 286441.76 -0.62401498 300 441.96877 -110478.76 -174.17824 286638.76 -0.84438548 400 486.68584 -110211.69 60.449185 287024.35 -1.1228851 500 530.74819 -109923.82 96.672717 287554.06 -2.2396258 600 569.97656 -109623.63 -77.584646 288223.23 -3.1029924 700 615.98095 -109318.75 -64.920979 288793.81 -5.0459701 800 664.91881 -109021.02 -62.347415 289323.84 -6.1930838 900 704.83039 -108741.73 365.8898 289827.26 -9.8340949 1000 734.71441 -108502.96 1119.6572 290190 -12.049805 Loop time of 114.325 on 1 procs for 1000 steps with 25600 atoms Performance: 0.756 ns/day, 31.757 hours/ns, 8.747 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 | 27.174 | 27.174 | 27.174 | 0.0 | 23.77 Neigh | 0.82192 | 0.82192 | 0.82192 | 0.0 | 0.72 Comm | 0.12876 | 0.12876 | 0.12876 | 0.0 | 0.11 Output | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.00 Modify | 86.114 | 86.114 | 86.114 | 0.0 | 75.32 Other | | 0.0853 | | | 0.07 Nlocal: 25600 ave 25600 max 25600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28247 ave 28247 max 28247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.59182e+06 ave 1.59182e+06 max 1.59182e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.18365e+06 ave 3.18365e+06 max 3.18365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3183648 Ave neighs/atom = 124.361 Neighbor list builds = 10 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:01:54
examples/USER/misc/orient_eco/log.2Jun2020.orent_eco.g++.4 0 → 100644 +91 −0 Original line number Diff line number Diff line LAMMPS (5 May 2020) using 1 OpenMP thread(s) per MPI task units metal atom_style atomic read_data data.sigma5 orthogonal box = (-90.272 -4.42719e-07 0) to (90.272 88.5438 17.5) 4 by 1 by 1 MPI processor grid reading atoms ... 25600 atoms read_data CPU = 0.0275698 secs pair_style eam pair_coeff * * Ni_u3.eam Reading potential file Ni_u3.eam with DATE: 2007-06-11 timestep 0.001 fix integrator all npt temp 750 750 0.1 iso 0 0 0.1 fix eco all orient/eco 0.08 0.25 3.6 sigma5.ori thermo 100 thermo_style custom step temp etotal press vol f_eco velocity all create 750 18527782 #dump save all custom 100 orient_eco.dump xs ys zs f_eco[1] f_eco[2] #dump_modify save sort id run 1000 fix orient/eco: cutoff=3.600000 norm_fac=30.012844 neighbors=18 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 54 27 6 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (2) fix orient/eco, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 31.41 | 31.5 | 31.6 Mbytes Step Temp TotEng Press Volume f_eco 0 750 -111027.95 15148.458 279755.85 8.749339e-10 100 422.2681 -110928.91 213.80039 285331.89 -0.89527716 200 388.81794 -110721.17 -481.38349 286440.76 -0.58341827 300 441.89999 -110478.99 -175.70299 286638.58 -0.74804169 400 486.69333 -110212.01 61.917355 287023.71 -0.83525384 500 530.62012 -109924.46 96.49276 287552 -1.7328841 600 569.89036 -109624.5 -78.252217 288224.25 -2.3216775 700 615.71719 -109319.76 -61.072041 288795.44 -3.7080665 800 664.86797 -109021.92 -52.316387 289313.22 -4.603192 900 703.88411 -108742.88 329.87308 289838.93 -8.1835743 1000 734.57012 -108504.44 1032.3825 290208.8 -9.5778417 Loop time of 34.6285 on 4 procs for 1000 steps with 25600 atoms Performance: 2.495 ns/day, 9.619 hours/ns, 28.878 timesteps/s 98.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.109 | 7.1216 | 7.136 | 0.4 | 20.57 Neigh | 0.21069 | 0.21649 | 0.22302 | 1.1 | 0.63 Comm | 0.15651 | 0.1704 | 0.17919 | 2.1 | 0.49 Output | 0.0003221 | 0.00059247 | 0.0013802 | 0.0 | 0.00 Modify | 27.057 | 27.074 | 27.084 | 0.2 | 78.18 Other | | 0.04514 | | | 0.13 Nlocal: 6400 ave 6429 max 6369 min Histogram: 1 1 0 0 0 0 0 0 0 2 Nghost: 9867.75 ave 9885 max 9846 min Histogram: 1 0 0 0 1 0 0 1 0 1 Neighs: 397746 ave 401713 max 393565 min Histogram: 1 1 0 0 0 0 0 0 1 1 FullNghs: 795492 ave 802928 max 788138 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 3181966 Ave neighs/atom = 124.296 Neighbor list builds = 10 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:34
