diff --git a/examples/README b/examples/README index 3c9c299819..e03dacec82 100644 --- a/examples/README +++ b/examples/README @@ -78,6 +78,7 @@ friction: frictional contact of spherical asperities between 2d surfaces gcmc: Grand Canonical Monte Carlo (GCMC) via the fix gcmc command granregion: use of fix wall/region/gran as boundary on granular particles hugoniostat: Hugoniostat shock dynamics +hyper: global and local hyperdynamics of diffusion on Pt surface indent: spherical indenter into a 2d solid kim: use of potentials in Knowledge Base for Interatomic Models (KIM) latte: use of LATTE density-functional tight-binding quantum code diff --git a/examples/hyper/adatoms.list.37K b/examples/hyper/adatoms.list.37K new file mode 100644 index 0000000000..520570186c --- /dev/null +++ b/examples/hyper/adatoms.list.37K @@ -0,0 +1,184 @@ +create_atoms 1 single 27.5 9.5 4 +create_atoms 1 single 16 9 4 +create_atoms 1 single 10 12 4 +create_atoms 1 single 31 44 4 +create_atoms 1 single 13 17 4 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b/examples/hyper/in.hyper.global @@ -0,0 +1,99 @@ +# 3d EAM surface for global HD + +# nearest neighbor distance = a * sqrt(2)/2 = 2.77 Angs for Pt with a = 3.92 +# hop event on (100) surface is same distance +# exchange event is 2 atoms moving same distance + +variable Tequil index 800.0 +variable Vmax index 0.3 +variable qfactor index 0.3 +variable cutbond index 3.2 +variable cutevent index 1.1 +variable steps index 1000 +variable zoom index 1.8 + +units metal +atom_style atomic +atom_modify map array +boundary p p p + +lattice fcc 3.92 +region box block 0 6 0 6 0 4 +create_box 3 box +create_atoms 1 box + +mass * 1.0 + +change_box all z final -0.1 5.0 boundary p p f +create_atoms 2 single 3.5 3.5 4 + +# define frozen substrate and mobile atoms + +group adatom type 2 +region base block INF INF INF INF 0 1.8 +set region base type 3 +group base type 3 +group mobile type 1 2 + +# pair style + +pair_style eam/alloy +pair_coeff * * ptvoterlammps.eam Pt Pt Pt + +neighbor 0.5 bin +neigh_modify every 1 delay 5 check yes + +fix 1 mobile nve +fix 2 mobile langevin ${Tequil} ${Tequil} 1.0 4879387 zero yes + +timestep 0.005 + +compute tmobile mobile temp + +thermo 100 +thermo_modify temp tmobile + +# thermal equilibration + +run 1000 +reset_timestep 0 + +# pin base so will not move during quenches + +fix freeze base setforce 0.0 0.0 0.0 + +# event detection + +compute event all event/displace ${cutevent} + +# hyper/global + +fix HG mobile hyper/global ${cutbond} ${qfactor} ${Vmax} ${Tequil} + +# thermo output + +thermo_style custom step temp pe f_HG & + f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] & + f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] + +thermo_modify lost ignore +thermo_modify temp tmobile + +thermo 100 + +# dump output options + +region substrate block INF INF INF INF 1.8 3.8 +region adatoms block INF INF INF INF 3.8 INF +variable acolor atom rmask(base)+2*rmask(substrate)+3*rmask(adatoms) + +dump 1 all custom 10000000 dump.* id type x y z +dump_modify 1 pad 6 + +dump 5 all image 10000000 static.*.ppm v_acolor type & + zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01 +dump_modify 5 pad 9 amap 1 3 sa 1 3 blue red green + +# run + +hyper ${steps} 100 HG event min 1.0e-6 1.0e-6 100 100 dump 1 dump 5 diff --git a/examples/hyper/in.hyper.local b/examples/hyper/in.hyper.local new file mode 100644 index 0000000000..02635e634f --- /dev/null +++ b/examples/hyper/in.hyper.local @@ -0,0 +1,119 @@ +# 3d EAM surface for local HD + +# nearest neighbor distance = a * sqrt(2)/2 = 2.77 Angs for Pt with a = 3.92 +# hop event on (100) surface is same distance +# exchange event is 2 atoms moving same distance + +variable Tequil index 800.0 +variable Vmax index 0.3 +variable qfactor index 0.3 +variable cutbond index 3.2 +variable Dcut index 10.0 +variable cutevent index 1.1 +variable alpha index 200.0 +variable boost index 100.0 +variable ghostcut index 12.0 +variable steps index 1000 +variable nx index 1 +variable ny index 1 +variable zoom index 1.8 +variable seed index 59830932 +variable tol index 1.0e-15 +variable add index 184 + +units metal +atom_style atomic +atom_modify map array +boundary p p p +comm_modify cutoff ${ghostcut} + +lattice fcc 3.92 +region box block 0 6 0 6 0 4 +create_box 2 box +create_atoms 1 box + +mass * 1.0 + +change_box all z final -0.1 5.0 boundary p p f + +# replicate in xy + +replicate ${nx} ${ny} 1 + +# add adatoms + +include adatoms.list.${add} + +# define frozen substrate and mobile atoms + +region base block INF INF INF INF 0 1.8 +set region base type 2 +group base type 2 +group mobile type 1 + +# pair style + +pair_style eam/alloy +pair_coeff * * ptvoterlammps.eam Pt Pt + +neighbor 0.5 bin +neigh_modify every 1 delay 5 check yes + +fix 1 mobile nve +fix 2 mobile langevin ${Tequil} ${Tequil} 1.0 ${seed} zero yes + +timestep 0.005 + +compute tmobile mobile temp + +thermo 100 +thermo_modify temp tmobile + +# thermal equilibration + +run 1000 +reset_timestep 0 + +# pin base so will not move during quenches + +fix freeze base setforce 0.0 0.0 0.0 + +# event detection + +compute event all event/displace ${cutevent} + +# hyper/local + +fix HL mobile hyper/local ${cutbond} ${qfactor} ${Vmax} ${Tequil} & + ${Dcut} ${alpha} ${boost} + +# thermo output + +thermo_style custom step temp pe f_HL & + f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] & + f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] & + f_HL[14] f_HL[15] f_HL[16] f_HL[17] + +thermo_modify lost ignore +thermo_modify temp tmobile + +thermo 100 + +# dump + +write_dump all custom dump.initial id type x y z + +variable Dhop equal 0.1 +variable check atom "c_dsp[4] > v_Dhop" +compute dsp all displace/atom refresh check + +dump 1 all custom 1000000000 dump.* id type x y z +dump_modify 1 pad 6 thresh c_dsp[4] > ${Dhop} refresh c_dsp + +dump 5 all image 10000000 static.*.ppm v_acolor type & + zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01 +dump_modify 5 pad 6 amap 1 3 sa 1 3 blue red green + +# run + +hyper ${steps} 100 HL event min ${tol} ${tol} 1000 1000 dump 1 diff --git a/examples/hyper/ptvoterlammps.eam b/examples/hyper/ptvoterlammps.eam new file mode 100644 index 0000000000..780f76c0da --- /dev/null +++ b/examples/hyper/ptvoterlammps.eam @@ -0,0 +1,1206 @@ +lammps potential file (eam alloy format) generated from Voter potential +lammps potential file (eam alloy format) generated from Voter potential +lammps potential file (eam alloy format) generated from Voter potential + 1 Pt + 2000 4.4701153864882436E-04 2000 2.7893112429014507E-03 5.5758331745599996E+00 + 78 195.100000 3.9200000000E+00 fcc + 0.0000000000000000E+00 -9.3726378237257005E-02 -1.4662876812087147E-01 -1.9347407019915208E-01 -2.3636618878752805E-01 + -2.7644724047124986E-01 -3.1435333587770409E-01 -3.5048959265680196E-01 -3.8513634620198733E-01 -4.1849879865649925E-01 + -4.5073342521979493E-01 -4.8196329692534651E-01 -5.1228758935937202E-01 -5.4178787113806126E-01 -5.7053231810654348E-01 + 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