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@11646 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2014-03-19 19:00:18 +00:00
parent 48ce1b589e
commit d54bd651a3
38 changed files with 543 additions and 62 deletions
Download Patch File Download Diff File Expand all files Collapse all files

8
src/compute_pressure.cpp
View File

@ -59,8 +59,8 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
if (icompute < 0)
error->all(FLERR,"Could not find compute pressure temperature ID");
if (modify->compute[icompute]->tempflag == 0)
error->all(FLERR,
"Compute pressure temperature ID does not compute temperature");
error->all(FLERR,"Compute pressure temperature ID does not "
"compute temperature");
}
// process optional args
@ -221,6 +221,10 @@ void ComputePressure::compute_vector()
if (update->vflag_global != invoked_vector)
error->all(FLERR,"Virial was not tallied on needed timestep");
if (force->kspace && kspace_virial && force->kspace->scalar_pressure_flag)
error->all(FLERR,"Kspace_modify pressure/scalar no required "
"for components of pressure tensor with kspace_style msm");
// invoke temperature if it hasn't been already
double *ke_tensor;