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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15284 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-07-12 17:51:08 +00:00
parent dfbecf047f
commit bf9e821055
1 changed files with 8 additions and 2 deletions
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10
src/respa.cpp
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@ -67,6 +67,7 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) : Integrate(lmp, narg, arg)
level_inner = level_middle = level_outer = -1;
// defaults for hybrid pair styles
nhybrid_styles = 0;
tally_global = 1;
pair_compute = 1;
@ -150,9 +151,12 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) : Integrate(lmp, narg, arg)
error->all(FLERR,"Cannot set respa middle without inner/outer");
// cannot combine hybrid with any of pair/inner/middle/outer
if ((nhybrid_styles > 0) && (level_pair >= 0 || level_inner >= 0
|| level_middle >= 0 || level_outer >= 0))
error->all(FLERR,"Cannot set respa hybrid and any of pair/inner/middle/outer");
error->all(FLERR,"Cannot set respa hybrid and "
"any of pair/inner/middle/outer");
// set defaults if user did not specify level
// bond to innermost level
// angle same as bond, dihedral same as angle, improper same as dihedral
@ -269,7 +273,9 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) : Integrate(lmp, narg, arg)
cutoff[3] = cutoff[1];
}
// ensure that pair->compute() is run properly when the "hybrid" keyword is not used.
// ensure that pair->compute() is run properly
// when the hybrid keyword is not used
if (nhybrid_styles < 1) {
pair_compute = 1;
tally_global = 1;