diff --git a/examples/USER/misc/orient_eco/Ni_u3.eam b/examples/USER/misc/orient_eco/Ni_u3.eam new file mode 120000 index 0000000000..0abe5fb328 --- /dev/null +++ b/examples/USER/misc/orient_eco/Ni_u3.eam @@ -0,0 +1 @@ +../../../../potentials/Ni_u3.eam \ No newline at end of file diff --git a/examples/USER/misc/orient_eco/sigma5.lammps b/examples/USER/misc/orient_eco/data.sigma5 old mode 100755 new mode 100644 similarity index 100% rename from examples/USER/misc/orient_eco/sigma5.lammps rename to examples/USER/misc/orient_eco/data.sigma5 diff --git a/examples/USER/misc/orient_eco/in.orient_eco b/examples/USER/misc/orient_eco/in.orient_eco new file mode 100644 index 0000000000..65f0d4ce8b --- /dev/null +++ b/examples/USER/misc/orient_eco/in.orient_eco @@ -0,0 +1,20 @@ + +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 diff --git a/examples/USER/misc/orient_eco/log.2Jun2020.orent_eco.g++.1 b/examples/USER/misc/orient_eco/log.2Jun2020.orent_eco.g++.1 new file mode 100644 index 0000000000..836948d92d --- /dev/null +++ b/examples/USER/misc/orient_eco/log.2Jun2020.orent_eco.g++.1 @@ -0,0 +1,91 @@ +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 diff --git a/examples/USER/misc/orient_eco/log.2Jun2020.orent_eco.g++.4 b/examples/USER/misc/orient_eco/log.2Jun2020.orent_eco.g++.4 new file mode 100644 index 0000000000..d05dded505 --- /dev/null +++ b/examples/USER/misc/orient_eco/log.2Jun2020.orent_eco.g++.4 @@ -0,0 +1,91 @@ +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 diff --git a/examples/USER/misc/orient_eco/orient_eco.in b/examples/USER/misc/orient_eco/orient_eco.in deleted file mode 100755 index 54fb33ec7a..0000000000 --- a/examples/USER/misc/orient_eco/orient_eco.in +++ /dev/null @@ -1,17 +0,0 @@ -log log.orient_eco -dimension 3 -boundary p p p -units metal -atom_style atomic -read_data examples/USER/misc/orient_eco/sigma5.lammps -pair_style eam -pair_coeff * * potentials/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 examples/USER/misc/orient_eco/sigma5.ori -thermo 100 -thermo_style custom step temp etotal press vol f_eco -velocity all create 750 1 -dump save all custom 100 orient_eco.dump xs ys zs f_eco[1] f_eco[2] -dump_modify save sort id -run 1000 diff --git a/examples/USER/misc/orient_eco/sigma5.ori b/examples/USER/misc/orient_eco/sigma5.ori old mode 100755 new mode 100644