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Fixing broken USER-EFF examples 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12110 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
stamoor 2014-06-10 17:00:33 +00:00
parent 00db690e64
commit fcb81d2b48
12 changed files with 13 additions and 13 deletions
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2
examples/USER/eff/ECP/Si2H6/in.Si2H6
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@ -23,7 +23,7 @@ variable epauli equal c_energies[2]
variable estatics equal c_energies[3]
variable errestrain equal c_energies[4]
communicate single vel yes
comm_modify vel yes
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]

2
examples/USER/eff/ECP/Si2H6/in.Si2H6.ang
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@ -23,7 +23,7 @@ variable epauli equal c_energies[2]
variable estatics equal c_energies[3]
variable errestrain equal c_energies[4]
communicate single vel yes
comm_modify vel yes
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]

2
examples/USER/eff/ECP/SiC/bulk/in.SiC
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@ -14,7 +14,7 @@ pair_coeff * *
pair_coeff 1 s 0.320852 2.283269 0.814857
pair_coeff 2 p 22.721015 0.728733 1.103199 17.695345 6.693621
communicate single vel yes
comm_modify vel yes
neigh_modify one 4000 page 40000

2
examples/USER/eff/ECP/SiH4/in.SiH4
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@ -24,7 +24,7 @@ variable epauli equal c_energies[2]
variable estatics equal c_energies[3]
variable errestrain equal c_energies[4]
communicate single vel yes
comm_modify vel yes
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]

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

@ -23,7 +23,7 @@ variable epauli equal c_energies[2]
variable estatics equal c_energies[3]
variable errestrain equal c_energies[4]
communicate single vel yes
comm_modify vel yes
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]

4
examples/USER/eff/Li-solid/in.Li.bohr
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@ -35,7 +35,7 @@ thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain
thermo_modify temp effTemp press effPress
min_style cg
minimize 0 1e-6 10 10
minimize 0 1e-6 100 2000
fix 0 all temp/rescale/eff 1 0.0 3000.0 0.02 0.5
@ -45,5 +45,5 @@ compute 1 all property/atom spin eradius
dump 1 all custom 1 ${sname}.spe.lammpstrj &
id type q c_1[1] c_1[2] x y z
run 10
run 1000

2
examples/USER/eff/fixed-core/C2H6/in.C2H6fc.ang
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@ -22,7 +22,7 @@ variable epauli equal c_energies[2]
variable estatics equal c_energies[3]
variable errestrain equal c_energies[4]
communicate single vel yes
comm_modify vel yes
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]

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

@ -22,7 +22,7 @@ variable epauli equal c_energies[2]
variable estatics equal c_energies[3]
variable errestrain equal c_energies[4]
communicate single vel yes
comm_modify vel yes
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]

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

@ -21,7 +21,7 @@ variable epauli equal c_energies[2]
variable estatics equal c_energies[3]
variable errestrain equal c_energies[4]
communicate single vel yes
comm_modify vel yes
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]

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

@ -21,7 +21,7 @@ variable epauli equal c_energies[2]
variable estatics equal c_energies[3]
variable errestrain equal c_energies[4]
communicate single vel yes
comm_modify vel yes
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]

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

@ -21,7 +21,7 @@ variable epauli equal c_energies[2]
variable estatics equal c_energies[3]
variable errestrain equal c_energies[4]
communicate single vel yes
comm_modify vel yes
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]

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

@ -21,7 +21,7 @@ variable epauli equal c_energies[2]
variable estatics equal c_energies[3]
variable errestrain equal c_energies[4]
communicate single vel yes
comm_modify vel yes
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]