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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms

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This commit is contained in:
Axel Kohlmeyer
2014-04-15 18:13:25 -04:00
parent 59c51a13c6 1f0a6ae006
commit 0a1f876f4e
24 changed files with 25 additions and 25 deletions
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2
examples/USER/atc/elastic/in.bar1d_flux
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@ -77,7 +77,7 @@ fix_modify AtC control momentum flux interpolate
# run to extension
compute myTemp internal temp
compute atomStress internal stress/atom
compute atomStress internal stress/atom NULL
compute avgStress internal reduce sum c_atomStress[1] c_atomStress[2] c_atomStress[3]
variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol)
thermo_style custom step c_myTemp v_myPres pe

2
examples/USER/atc/elastic/in.bar1d_ghost_flux
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@ -79,7 +79,7 @@ fix_modify AtC fix velocity x rbc 0.00000004
# run to extension
compute myTemp internal temp
compute atomStress internal stress/atom
compute atomStress internal stress/atom NULL
compute avgStress internal reduce sum c_atomStress[1] c_atomStress[2] c_atomStress[3]
variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol)
thermo_style custom step c_myTemp v_myPres pe

2
examples/USER/atc/elastic/in.bar1d_thermo_elastic
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@ -117,7 +117,7 @@ fix_modify AtC control thermal flux
# run to extension
compute myTemp internal temp
compute atomStress internal stress/atom
compute atomStress internal stress/atom NULL
compute avgStress internal reduce sum c_atomStress[1] c_atomStress[2] c_atomStress[3]
variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol)
thermo_style custom step c_myTemp v_myPres pe

2
examples/USER/awpmd/H/in.h_atom
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@ -30,7 +30,7 @@ variable epauli equal c_energies[2]
variable estatics equal c_energies[3]
variable errestrain equal c_energies[4]
compute peratom all stress/atom
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/awpmd/H/in.h_molecule
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@ -30,7 +30,7 @@ variable epauli equal c_energies[2]
variable estatics equal c_energies[3]
variable errestrain equal c_energies[4]
compute peratom all stress/atom
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/ECP/Si2H6/in.Si2H6
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@ -25,7 +25,7 @@ variable errestrain equal c_energies[4]
communicate single vel yes
compute peratom all stress/atom
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/ECP/Si2H6/in.Si2H6.ang
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@ -25,7 +25,7 @@ variable errestrain equal c_energies[4]
communicate single vel yes
compute peratom all stress/atom
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/ECP/SiH4/in.SiH4
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@ -26,7 +26,7 @@ variable errestrain equal c_energies[4]
communicate single vel yes
compute peratom all stress/atom
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/ECP/SiH4/in.SiH4.ang
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@ -25,7 +25,7 @@ variable errestrain equal c_energies[4]
communicate single vel yes
compute peratom all stress/atom
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/H/in.h_atom.spe.ang
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@ -20,7 +20,7 @@ variable epauli equal c_energies[2]
variable estatics equal c_energies[3]
variable errestrain equal c_energies[4]
compute peratom all stress/atom
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/H/in.h_atom.spe.bohr
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@ -20,7 +20,7 @@ variable epauli equal c_energies[2]
variable estatics equal c_energies[3]
variable errestrain equal c_energies[4]
compute peratom all stress/atom
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/H2/in.h2
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@ -25,7 +25,7 @@ compute effTemp all temp/eff
compute effPress all pressure effTemp
compute regionT sub temp/region/eff part
compute peratom all stress/atom
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/H_plasma/in.h2bulk.nve.ang
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@ -16,7 +16,7 @@ neigh_modify one 10000 page 100000
communicate single vel yes
compute peratom all stress/atom
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/Li-solid/in.Li.ang
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@ -18,7 +18,7 @@ communicate single vel yes
neigh_modify one 2000 page 20000
compute peratom all stress/atom
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/Li-solid/in.Li.bohr
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@ -17,7 +17,7 @@ communicate single vel yes
neigh_modify one 2000 page 20000
compute peratom all stress/atom
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/fixed-core/C2H6/in.C2H6fc.ang
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@ -24,7 +24,7 @@ variable errestrain equal c_energies[4]
communicate single vel yes
compute peratom all stress/atom
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/fixed-core/C2H6/in.C2H6fc.bohr
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@ -24,7 +24,7 @@ variable errestrain equal c_energies[4]
communicate single vel yes
compute peratom all stress/atom
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/fixed-core/CH4/in.CH4fc.ang
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@ -23,7 +23,7 @@ variable errestrain equal c_energies[4]
communicate single vel yes
compute peratom all stress/atom
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/fixed-core/CH4/in.CH4fc.bohr
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@ -23,7 +23,7 @@ variable errestrain equal c_energies[4]
communicate single vel yes
compute peratom all stress/atom
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.ang
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@ -23,7 +23,7 @@ variable errestrain equal c_energies[4]
communicate single vel yes
compute peratom all stress/atom
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.bohr
View File

@ -23,7 +23,7 @@ variable errestrain equal c_energies[4]
communicate single vel yes
compute peratom all stress/atom
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

4
examples/USER/misc/basal/in.basal
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@ -51,8 +51,8 @@ region whole block 0 ${mz} 0 ${mx} 0 ${my} units box
create_box 2 whole
create_atoms 1 box basis 1 1 basis 2 1 basis 3 1 basis 4 1
region fixed1 block -INF INF -INF INF -INF 10 units box
region fixed2 block -INF INF -INF INF 100 INF units box
region fixed1 block INF INF INF INF INF 10 units box
region fixed2 block INF INF INF INF 100 INF units box
group lower region fixed1
group upper region fixed2
group boundary union upper lower

2
examples/prd/in.prd
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@ -85,7 +85,7 @@ compute coord all coord/atom $r
compute patom all pe/atom
compute pe all reduce sum c_patom
compute satom all stress/atom
compute satom all stress/atom NULL
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)

2
examples/tad/in.tad
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@ -87,7 +87,7 @@ compute coord all coord/atom $r
compute patom all pe/atom
compute pe all reduce sum c_patom
compute satom all stress/atom
compute satom all stress/atom NULL
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)