renormalize line endings. add .gitattributes to configure them explicitly
This commit is contained in:
Axel Kohlmeyer
@ -1,74 +1,74 @@
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# needs description
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echo both
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units metal
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# PARAMETERS-----------------------------
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variable s equal 1
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variable L equal 10
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variable e equal 4
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variable E equal 0.0001
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variable V equal $E*$L
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# END -----------------------------------
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atom_style atomic
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lattice diamond 1.0
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boundary f p p
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region box block -$L $L 0 1 0 1
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create_box 1 box
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group box region box
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atom_modify sort 0 1
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timestep 0.0
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mass * 12.01
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# coupling
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### NOTE ATC: material cnt does not provide all interfaces for charge_density physics and will be treated as null
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fix AtC box atc electrostatic-equilibrium CNT.mat
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fix_modify AtC internal_quadrature off
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#fix_modify AtC atom_weight constant internal 1.0 NOTE penultimate is a group
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fix_modify AtC atom_weight constant box 1.0
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fix_modify AtC omit atomic_charge
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fix_modify AtC mesh create $e 1 1 box f p p
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#fix_modify AtC control momentum flux
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fix_modify AtC mesh create_elementset all -INF INF -INF INF -INF INF
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# bcs/ics conditions
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fix_modify AtC fix displacement x all 0.0
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fix_modify AtC fix displacement y all 0.0
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fix_modify AtC fix displacement z all 0.0
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fix_modify AtC fix velocity x all 0.0
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fix_modify AtC fix velocity y all 0.0
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fix_modify AtC fix velocity z all 0.0
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fix_modify AtC mesh create_nodeset lbc -10 -10 INF INF INF INF
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fix_modify AtC mesh create_nodeset rbc 10 10 INF INF INF INF
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fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 $V
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fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 $V
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# run
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thermo_style custom step cpu etotal ke
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thermo $s
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fix_modify AtC output electron_densityFE $s text
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fix_modify AtC output index step
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log electron_density.log
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# run default material
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print "default material - table linear"
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run $s
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# run CNT1 material
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print "CNT1 material - analytical linear"
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fix_modify AtC material all CNT1
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run $s
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# run CNT2 material
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print "CNT2 material - analytical exponetial"
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fix_modify AtC material all CNT2
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run $s
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# run CNT material
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print "CNT material - table DOS"
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fix_modify AtC material all CNT
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#variable E equal 10*$E
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#fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 $V
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#fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 $V
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run $s
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# needs description
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echo both
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units metal
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# PARAMETERS-----------------------------
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variable s equal 1
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variable L equal 10
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variable e equal 4
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variable E equal 0.0001
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variable V equal $E*$L
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# END -----------------------------------
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atom_style atomic
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lattice diamond 1.0
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boundary f p p
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region box block -$L $L 0 1 0 1
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create_box 1 box
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group box region box
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atom_modify sort 0 1
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timestep 0.0
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mass * 12.01
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# coupling
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### NOTE ATC: material cnt does not provide all interfaces for charge_density physics and will be treated as null
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fix AtC box atc electrostatic-equilibrium CNT.mat
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fix_modify AtC internal_quadrature off
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#fix_modify AtC atom_weight constant internal 1.0 NOTE penultimate is a group
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fix_modify AtC atom_weight constant box 1.0
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fix_modify AtC omit atomic_charge
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fix_modify AtC mesh create $e 1 1 box f p p
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#fix_modify AtC control momentum flux
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fix_modify AtC mesh create_elementset all -INF INF -INF INF -INF INF
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# bcs/ics conditions
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fix_modify AtC fix displacement x all 0.0
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fix_modify AtC fix displacement y all 0.0
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fix_modify AtC fix displacement z all 0.0
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fix_modify AtC fix velocity x all 0.0
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fix_modify AtC fix velocity y all 0.0
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fix_modify AtC fix velocity z all 0.0
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fix_modify AtC mesh create_nodeset lbc -10 -10 INF INF INF INF
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fix_modify AtC mesh create_nodeset rbc 10 10 INF INF INF INF
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fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 $V
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fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 $V
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# run
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thermo_style custom step cpu etotal ke
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thermo $s
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fix_modify AtC output electron_densityFE $s text
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fix_modify AtC output index step
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log electron_density.log
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# run default material
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print "default material - table linear"
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run $s
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# run CNT1 material
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print "CNT1 material - analytical linear"
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fix_modify AtC material all CNT1
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run $s
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# run CNT2 material
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print "CNT2 material - analytical exponetial"
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fix_modify AtC material all CNT2
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run $s
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# run CNT material
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print "CNT material - table DOS"
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fix_modify AtC material all CNT
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#variable E equal 10*$E
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#fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 $V
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#fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 $V
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run $s
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