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

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10713 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2013-09-04 17:03:05 +00:00
parent 06de308627
commit 2a6b344897
4 changed files with 52 additions and 20 deletions
Download Patch File Download Diff File Expand all files Collapse all files

8
src/respa.cpp
View File

@ -250,14 +250,6 @@ void Respa::init()
if (modify->nfix == 0 && comm->me == 0)
error->warning(FLERR,"No fixes defined, atoms won't move");
// warn about incorrect pressures when using rRESPA with fix SHAKE
int shakeflag = 0;
for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"shake") == 0) shakeflag = 1;
if (shakeflag && comm->me == 0)
error->warning(FLERR,"Fix shake with rRESPA computes invalid pressures");
// create fix needed for storing atom-based respa level forces
// will delete it at end of run