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ATC version 2.0, date: Aug21

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10639 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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rjones
2013-08-21 23:06:11 +00:00
parent d77ab2f96a
commit b22a8a7b61
91 changed files with 4603 additions and 4673 deletions
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80
examples/USER/atc/fluids/dielectric_interface.screen
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@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style full
########### BEGIN PARAMETERS ####################################
@ -71,6 +71,7 @@ neigh_modify every 1 check no
fix WALLS all wall/reflect xlo EDGE xhi EDGE
fix PP all atc field
ATC: constructing shape function field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify PP add_species IONS type 1 2 3 4
fix_modify PP fields add species_concentration mass_density charge_density
@ -83,6 +84,7 @@ fix_modify PP output volume_integral all mass_density
fix_modify PP output volume_integral all charge_density
fix ATC FLUID atc species_electrostatic Ar_electrostatic.mat
ATC: constructing electrostatic species coupling with parameter file Ar_electrostatic.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 1 materials defined from Ar_electrostatic.mat
ATC: creating fem_efield extrinsic model
@ -103,4 +105,80 @@ fix_modify ATC mesh create_elementset fluidElts ${Ls} INF -INF INF -INF INF
fix_modify ATC mesh create_elementset fluidElts 4 INF -INF INF -INF INF
ATC: created elementset fluidElts with 32 elements
fix_modify ATC internal_element_set fluidElts
fix_modify ATC output volume_integral fluidElts mass_density
fix_modify ATC output volume_integral fluidElts charge_density
fix_modify ATC mesh create_nodeset lbc 0 0 -INF INF -INF INF
ATC: created nodeset lbc with 4 nodes
fix_modify ATC mesh create_nodeset rbc $L $L -INF INF -INF INF
fix_modify ATC mesh create_nodeset rbc 20 $L -INF INF -INF INF
fix_modify ATC mesh create_nodeset rbc 20 20 -INF INF -INF INF
ATC: created nodeset rbc with 4 nodes
fix_modify ATC mesh create_nodeset wall 0 ${Ls} 0 4 0 4
fix_modify ATC mesh create_nodeset wall 0 4 0 4 0 4
ATC: created nodeset wall with 12 nodes
fix_modify ATC mesh create_elementset wall 0 ${Ls} 0 4 0 4
fix_modify ATC mesh create_elementset wall 0 4 0 4 0 4
ATC: created elementset wall with 8 elements
#fix_modify ATC mesh create_faceset lbc plane x 0
fix_modify ATC mesh create_faceset surface -INF ${Ls} -INF INF -INF INF
fix_modify ATC mesh create_faceset surface -INF 4 -INF INF -INF INF
ATC: created faceset surface with 4 faces
fix_modify ATC mesh output dielectric_interfaceMESH text binary
# ic/bcs
#fix_modify ATC initial charge_density all 0.
fix_modify ATC initial mass_density all 0.
fix_modify ATC initial electric_potential all 0.
# output
thermo $s
thermo 100
variable cFLUID equal count(FLUID)
compute PAVE P reduce ave x
compute PMIN P reduce min x
compute PMAX P reduce max x
compute NAVE N reduce ave x
compute NMIN N reduce min x
compute NMAX N reduce max x
compute q all property/atom q
compute Q all reduce sum c_q
compute m all property/atom mass
compute M all reduce sum c_m
compute Qf FLUID reduce sum c_q
compute Mf FLUID reduce sum c_m
compute F FLUID reduce sum fx fy fz
thermo_style custom step temp press etotal pe c_Q c_M c_Qf c_Mf c_PMIN c_PAVE c_PMAX c_NMIN c_NAVE c_NMAX c_F[1] c_F[2] c_F[3]
compute T FLUID temp
thermo_modify temp T
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:438)
thermo_modify flush yes
log dielectric_interface.log
fix_modify ATC output dielectric_interfaceFE $s full_text binary
fix_modify ATC output dielectric_interfaceFE 100 full_text binary
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationP
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationN
species_concentration : species_concentrationP
species_concentration : species_concentrationN
fix_modify PP output dielectric_interfacePP $s full_text binary
fix_modify PP output dielectric_interfacePP 100 full_text binary
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_1
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_2
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_3
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_4
species_concentration : species_concentrationIONS_1
species_concentration : species_concentrationIONS_2
species_concentration : species_concentrationIONS_3
species_concentration : species_concentrationIONS_4
dump X all custom $s dielectric_interface.dmp id type x y z q vx vy vz fx fy fz
dump X all custom 100 dielectric_interface.dmp id type x y z q vx vy vz fx fy fz
fix_modify ATC fix electric_potential rbc 0.
# stage 1 : active source controlling far-field shielding
fix_modify ATC control charge FLUID dielectric ${phiInf} ${perm2} ${depth}
fix_modify ATC control charge FLUID dielectric -1 ${perm2} ${depth}
fix_modify ATC control charge FLUID dielectric -1 2 ${depth}
fix_modify ATC control charge FLUID dielectric -1 2 17.157099999999999795
ERROR: Illegal fix_modify command (../fix.cpp:104)