diff --git a/examples/USER/atc/elastic/in.bar1d_flux b/examples/USER/atc/elastic/in.bar1d_flux index 53750388cb..ee41555cd4 100644 --- a/examples/USER/atc/elastic/in.bar1d_flux +++ b/examples/USER/atc/elastic/in.bar1d_flux @@ -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 diff --git a/examples/USER/atc/elastic/in.bar1d_ghost_flux b/examples/USER/atc/elastic/in.bar1d_ghost_flux index 10d785fe5a..4584eb67a6 100644 --- a/examples/USER/atc/elastic/in.bar1d_ghost_flux +++ b/examples/USER/atc/elastic/in.bar1d_ghost_flux @@ -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 diff --git a/examples/USER/atc/elastic/in.bar1d_thermo_elastic b/examples/USER/atc/elastic/in.bar1d_thermo_elastic index 5d2e56db9a..89068e281f 100644 --- a/examples/USER/atc/elastic/in.bar1d_thermo_elastic +++ b/examples/USER/atc/elastic/in.bar1d_thermo_elastic @@ -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 diff --git a/examples/USER/awpmd/H/in.h_atom b/examples/USER/awpmd/H/in.h_atom index 4292dec1bb..70bb372ce6 100644 --- a/examples/USER/awpmd/H/in.h_atom +++ b/examples/USER/awpmd/H/in.h_atom @@ -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) diff --git a/examples/USER/awpmd/H/in.h_molecule b/examples/USER/awpmd/H/in.h_molecule index 501846663e..b239f937b7 100644 --- a/examples/USER/awpmd/H/in.h_molecule +++ b/examples/USER/awpmd/H/in.h_molecule @@ -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) diff --git a/examples/USER/eff/ECP/Si2H6/in.Si2H6 b/examples/USER/eff/ECP/Si2H6/in.Si2H6 index 6e39497399..da289af992 100644 --- a/examples/USER/eff/ECP/Si2H6/in.Si2H6 +++ b/examples/USER/eff/ECP/Si2H6/in.Si2H6 @@ -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) diff --git a/examples/USER/eff/ECP/Si2H6/in.Si2H6.ang b/examples/USER/eff/ECP/Si2H6/in.Si2H6.ang index 1a7238eefe..902ec6d861 100644 --- a/examples/USER/eff/ECP/Si2H6/in.Si2H6.ang +++ b/examples/USER/eff/ECP/Si2H6/in.Si2H6.ang @@ -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) diff --git a/examples/USER/eff/ECP/SiH4/in.SiH4 b/examples/USER/eff/ECP/SiH4/in.SiH4 index f670e6fefd..7ae283e9fc 100644 --- a/examples/USER/eff/ECP/SiH4/in.SiH4 +++ b/examples/USER/eff/ECP/SiH4/in.SiH4 @@ -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) diff --git a/examples/USER/eff/ECP/SiH4/in.SiH4.ang b/examples/USER/eff/ECP/SiH4/in.SiH4.ang index c5fc4fc376..a73133a717 100644 --- a/examples/USER/eff/ECP/SiH4/in.SiH4.ang +++ b/examples/USER/eff/ECP/SiH4/in.SiH4.ang @@ -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) diff --git a/examples/USER/eff/H/in.h_atom.spe.ang b/examples/USER/eff/H/in.h_atom.spe.ang index ba9ea02515..e63b8a990d 100644 --- a/examples/USER/eff/H/in.h_atom.spe.ang +++ b/examples/USER/eff/H/in.h_atom.spe.ang @@ -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) diff --git a/examples/USER/eff/H/in.h_atom.spe.bohr b/examples/USER/eff/H/in.h_atom.spe.bohr index 7784b07caa..d0c801ff68 100644 --- a/examples/USER/eff/H/in.h_atom.spe.bohr +++ b/examples/USER/eff/H/in.h_atom.spe.bohr @@ -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) diff --git a/examples/USER/eff/H2/in.h2 b/examples/USER/eff/H2/in.h2 index 84218e86f2..87a0b2d3ee 100644 --- a/examples/USER/eff/H2/in.h2 +++ b/examples/USER/eff/H2/in.h2 @@ -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) diff --git a/examples/USER/eff/H_plasma/in.h2bulk.nve.ang b/examples/USER/eff/H_plasma/in.h2bulk.nve.ang index ecb0ac54c9..8fe1e95eda 100644 --- a/examples/USER/eff/H_plasma/in.h2bulk.nve.ang +++ b/examples/USER/eff/H_plasma/in.h2bulk.nve.ang @@ -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) diff --git a/examples/USER/eff/Li-solid/in.Li.ang b/examples/USER/eff/Li-solid/in.Li.ang index f1a12710d7..006786b5f5 100644 --- a/examples/USER/eff/Li-solid/in.Li.ang +++ b/examples/USER/eff/Li-solid/in.Li.ang @@ -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) diff --git a/examples/USER/eff/Li-solid/in.Li.bohr b/examples/USER/eff/Li-solid/in.Li.bohr index fc6af919ba..6a97deaaba 100644 --- a/examples/USER/eff/Li-solid/in.Li.bohr +++ b/examples/USER/eff/Li-solid/in.Li.bohr @@ -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) diff --git a/examples/USER/eff/fixed-core/C2H6/in.C2H6fc.ang b/examples/USER/eff/fixed-core/C2H6/in.C2H6fc.ang index 060e0ab039..8c4c98ac9e 100644 --- a/examples/USER/eff/fixed-core/C2H6/in.C2H6fc.ang +++ b/examples/USER/eff/fixed-core/C2H6/in.C2H6fc.ang @@ -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) diff --git a/examples/USER/eff/fixed-core/C2H6/in.C2H6fc.bohr b/examples/USER/eff/fixed-core/C2H6/in.C2H6fc.bohr index 2c8f762a85..dd42e48fb9 100644 --- a/examples/USER/eff/fixed-core/C2H6/in.C2H6fc.bohr +++ b/examples/USER/eff/fixed-core/C2H6/in.C2H6fc.bohr @@ -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) diff --git a/examples/USER/eff/fixed-core/CH4/in.CH4fc.ang b/examples/USER/eff/fixed-core/CH4/in.CH4fc.ang index aa6760bc91..3720d84440 100644 --- a/examples/USER/eff/fixed-core/CH4/in.CH4fc.ang +++ b/examples/USER/eff/fixed-core/CH4/in.CH4fc.ang @@ -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) diff --git a/examples/USER/eff/fixed-core/CH4/in.CH4fc.bohr b/examples/USER/eff/fixed-core/CH4/in.CH4fc.bohr index 6d087e81cc..05246740a0 100644 --- a/examples/USER/eff/fixed-core/CH4/in.CH4fc.bohr +++ b/examples/USER/eff/fixed-core/CH4/in.CH4fc.bohr @@ -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) 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 9abcced9e6..1b5e1e4abd 100644 --- a/examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.ang +++ b/examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.ang @@ -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) 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 75f072c503..f59c6ad5c6 100644 --- a/examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.bohr +++ b/examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.bohr @@ -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) diff --git a/examples/prd/in.prd b/examples/prd/in.prd index 2b8408a783..ea5220ab44 100644 --- a/examples/prd/in.prd +++ b/examples/prd/in.prd @@ -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) diff --git a/examples/tad/in.tad b/examples/tad/in.tad index 8d920c947a..da3d2175aa 100644 --- a/examples/tad/in.tad +++ b/examples/tad/in.tad @@ -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)