ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Fixed broken examples by adding NULL after stess/atom commands

Browse Source 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11786 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
stamoor
2014-04-14 21:08:05 +00:00
parent 5a26ea8238
commit 532a4e66fb
23 changed files with 23 additions and 23 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
examples/USER/atc/elastic/in.bar1d_flux
View File

@ -77,7 +77,7 @@ fix_modify AtC control momentum flux interpolate
# run to extension # run to extension
compute myTemp internal temp 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] 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) variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol)
thermo_style custom step c_myTemp v_myPres pe thermo_style custom step c_myTemp v_myPres pe

2
examples/USER/atc/elastic/in.bar1d_ghost_flux
View File

@ -79,7 +79,7 @@ fix_modify AtC fix velocity x rbc 0.00000004
# run to extension # run to extension
compute myTemp internal temp 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] 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) variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol)
thermo_style custom step c_myTemp v_myPres pe thermo_style custom step c_myTemp v_myPres pe

2
examples/USER/atc/elastic/in.bar1d_thermo_elastic
View File

@ -117,7 +117,7 @@ fix_modify AtC control thermal flux
# run to extension # run to extension
compute myTemp internal temp 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] 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) variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol)
thermo_style custom step c_myTemp v_myPres pe thermo_style custom step c_myTemp v_myPres pe

2
examples/USER/awpmd/H/in.h_atom
View File

@ -30,7 +30,7 @@ variable epauli equal c_energies[2]
variable estatics equal c_energies[3] variable estatics equal c_energies[3]
variable errestrain equal c_energies[4] 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] 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) variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/awpmd/H/in.h_molecule
View File

@ -30,7 +30,7 @@ variable epauli equal c_energies[2]
variable estatics equal c_energies[3] variable estatics equal c_energies[3]
variable errestrain equal c_energies[4] 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] 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) variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/ECP/Si2H6/in.Si2H6
View File

@ -25,7 +25,7 @@ variable errestrain equal c_energies[4]
communicate single vel yes 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] 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) variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/ECP/Si2H6/in.Si2H6.ang
View File

@ -25,7 +25,7 @@ variable errestrain equal c_energies[4]
communicate single vel yes 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] 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) variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/ECP/SiH4/in.SiH4
View File

@ -26,7 +26,7 @@ variable errestrain equal c_energies[4]
communicate single vel yes 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] 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) variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/ECP/SiH4/in.SiH4.ang
View File

@ -25,7 +25,7 @@ variable errestrain equal c_energies[4]
communicate single vel yes 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] 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) variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/H/in.h_atom.spe.ang
View File

@ -20,7 +20,7 @@ variable epauli equal c_energies[2]
variable estatics equal c_energies[3] variable estatics equal c_energies[3]
variable errestrain equal c_energies[4] 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] 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) variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/H/in.h_atom.spe.bohr
View File

@ -20,7 +20,7 @@ variable epauli equal c_energies[2]
variable estatics equal c_energies[3] variable estatics equal c_energies[3]
variable errestrain equal c_energies[4] 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] 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) variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/H2/in.h2
View File

@ -25,7 +25,7 @@ compute effTemp all temp/eff
compute effPress all pressure effTemp compute effPress all pressure effTemp
compute regionT sub temp/region/eff part 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] 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) variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/H_plasma/in.h2bulk.nve.ang
View File

@ -16,7 +16,7 @@ neigh_modify one 10000 page 100000
communicate single vel yes 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] 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) variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/Li-solid/in.Li.ang
View File

@ -18,7 +18,7 @@ communicate single vel yes
neigh_modify one 2000 page 20000 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] 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) variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/Li-solid/in.Li.bohr
View File

@ -17,7 +17,7 @@ communicate single vel yes
neigh_modify one 2000 page 20000 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] 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) variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/fixed-core/C2H6/in.C2H6fc.ang
View File

@ -24,7 +24,7 @@ variable errestrain equal c_energies[4]
communicate single vel yes 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] 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) variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/USER/eff/fixed-core/C2H6/in.C2H6fc.bohr
View File

@ -24,7 +24,7 @@ variable errestrain equal c_energies[4]
communicate single vel yes 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] 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) variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

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

@ -23,7 +23,7 @@ variable errestrain equal c_energies[4]
communicate single vel yes 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] 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) variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

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

@ -23,7 +23,7 @@ variable errestrain equal c_energies[4]
communicate single vel yes 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] 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) 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
View File

@ -23,7 +23,7 @@ variable errestrain equal c_energies[4]
communicate single vel yes 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] 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) 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 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] 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) variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

2
examples/prd/in.prd
View File

@ -85,7 +85,7 @@ compute coord all coord/atom $r
compute patom all pe/atom compute patom all pe/atom
compute pe all reduce sum c_patom 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] 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) variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)

2
examples/tad/in.tad
View File

@ -87,7 +87,7 @@ compute coord all coord/atom $r
compute patom all pe/atom compute patom all pe/atom
compute pe all reduce sum c_patom 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] 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) variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)