From fcb81d2b48e501a75e4dfe7142ebc1a3b859d685 Mon Sep 17 00:00:00 2001 From: stamoor Date: Tue, 10 Jun 2014 17:00:33 +0000 Subject: [PATCH] Fixing broken USER-EFF examples git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12110 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/USER/eff/ECP/Si2H6/in.Si2H6 | 2 +- examples/USER/eff/ECP/Si2H6/in.Si2H6.ang | 2 +- examples/USER/eff/ECP/SiC/bulk/in.SiC | 2 +- examples/USER/eff/ECP/SiH4/in.SiH4 | 2 +- examples/USER/eff/ECP/SiH4/in.SiH4.ang | 2 +- examples/USER/eff/Li-solid/in.Li.bohr | 4 ++-- examples/USER/eff/fixed-core/C2H6/in.C2H6fc.ang | 2 +- examples/USER/eff/fixed-core/C2H6/in.C2H6fc.bohr | 2 +- examples/USER/eff/fixed-core/CH4/in.CH4fc.ang | 2 +- examples/USER/eff/fixed-core/CH4/in.CH4fc.bohr | 2 +- examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.ang | 2 +- examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.bohr | 2 +- 12 files changed, 13 insertions(+), 13 deletions(-) diff --git a/examples/USER/eff/ECP/Si2H6/in.Si2H6 b/examples/USER/eff/ECP/Si2H6/in.Si2H6 index fd2be9db58..c419b11144 100644 --- a/examples/USER/eff/ECP/Si2H6/in.Si2H6 +++ b/examples/USER/eff/ECP/Si2H6/in.Si2H6 @@ -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] diff --git a/examples/USER/eff/ECP/Si2H6/in.Si2H6.ang b/examples/USER/eff/ECP/Si2H6/in.Si2H6.ang index 09d667bd2c..e33f77b57e 100644 --- a/examples/USER/eff/ECP/Si2H6/in.Si2H6.ang +++ b/examples/USER/eff/ECP/Si2H6/in.Si2H6.ang @@ -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] diff --git a/examples/USER/eff/ECP/SiC/bulk/in.SiC b/examples/USER/eff/ECP/SiC/bulk/in.SiC index 63f44e6809..fff1112b41 100644 --- a/examples/USER/eff/ECP/SiC/bulk/in.SiC +++ b/examples/USER/eff/ECP/SiC/bulk/in.SiC @@ -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 diff --git a/examples/USER/eff/ECP/SiH4/in.SiH4 b/examples/USER/eff/ECP/SiH4/in.SiH4 index 7bd04d7ba2..ff474c9907 100644 --- a/examples/USER/eff/ECP/SiH4/in.SiH4 +++ b/examples/USER/eff/ECP/SiH4/in.SiH4 @@ -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] diff --git a/examples/USER/eff/ECP/SiH4/in.SiH4.ang b/examples/USER/eff/ECP/SiH4/in.SiH4.ang index 8b0a709fb9..e483f486f0 100644 --- a/examples/USER/eff/ECP/SiH4/in.SiH4.ang +++ b/examples/USER/eff/ECP/SiH4/in.SiH4.ang @@ -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] diff --git a/examples/USER/eff/Li-solid/in.Li.bohr b/examples/USER/eff/Li-solid/in.Li.bohr index 7d61cfd4c1..2843d3ca6a 100644 --- a/examples/USER/eff/Li-solid/in.Li.bohr +++ b/examples/USER/eff/Li-solid/in.Li.bohr @@ -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 diff --git a/examples/USER/eff/fixed-core/C2H6/in.C2H6fc.ang b/examples/USER/eff/fixed-core/C2H6/in.C2H6fc.ang index 74ced0db88..e0275a6562 100644 --- a/examples/USER/eff/fixed-core/C2H6/in.C2H6fc.ang +++ b/examples/USER/eff/fixed-core/C2H6/in.C2H6fc.ang @@ -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] diff --git a/examples/USER/eff/fixed-core/C2H6/in.C2H6fc.bohr b/examples/USER/eff/fixed-core/C2H6/in.C2H6fc.bohr index 69395eb041..399944cf8d 100644 --- a/examples/USER/eff/fixed-core/C2H6/in.C2H6fc.bohr +++ b/examples/USER/eff/fixed-core/C2H6/in.C2H6fc.bohr @@ -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] diff --git a/examples/USER/eff/fixed-core/CH4/in.CH4fc.ang b/examples/USER/eff/fixed-core/CH4/in.CH4fc.ang index fbad1ce83c..55c05ad6fa 100644 --- a/examples/USER/eff/fixed-core/CH4/in.CH4fc.ang +++ b/examples/USER/eff/fixed-core/CH4/in.CH4fc.ang @@ -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] diff --git a/examples/USER/eff/fixed-core/CH4/in.CH4fc.bohr b/examples/USER/eff/fixed-core/CH4/in.CH4fc.bohr index 6e337998b7..8a20fa0c8c 100644 --- a/examples/USER/eff/fixed-core/CH4/in.CH4fc.bohr +++ b/examples/USER/eff/fixed-core/CH4/in.CH4fc.bohr @@ -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] diff --git a/examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.ang b/examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.ang index 1b5e1e4abd..234aae74ea 100644 --- a/examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.ang +++ b/examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.ang @@ -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] diff --git a/examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.bohr b/examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.bohr index f59c6ad5c6..e3d0121ac2 100644 --- a/examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.bohr +++ b/examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.bohr @@ -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]