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more error checks for Scafacos usage

This commit is contained in:
Steven J. Plimpton 2018-07-18 15:48:17 -06:00
parent b0c9fde1dd
commit a62b65096b
2 changed files with 12 additions and 0 deletions
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7
lib/scafacos/README Normal file
View File

@ -0,0 +1,7 @@
RENE - there needs to be a README like the one
for lib/voronoi/README, explaining how
to grab the correct version of Scafacos.
And how to build, either via traditional make
and the Install.py script, or via CMake

5
src/USER-SCAFACOS/scafacos.cpp
View File

@ -77,6 +77,8 @@ void Scafacos::init()
{ {
// error checks // error checks
if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q");
if (domain->dimension == 2) if (domain->dimension == 2)
error->all(FLERR,"Cannot use ScaFaCoS with 2d simulation"); error->all(FLERR,"Cannot use ScaFaCoS with 2d simulation");
@ -86,6 +88,9 @@ void Scafacos::init()
if (atom->natoms > INT_MAX && sizeof(fcs_int) != 8) if (atom->natoms > INT_MAX && sizeof(fcs_int) != 8)
error->all(FLERR,"Scafacos atom count exceeds 2B"); error->all(FLERR,"Scafacos atom count exceeds 2B");
if (atom->molecular > 0)
error->all(FLERR,"Cannot use Scafacos with molecular charged systems yet");
// one-time initialization of ScaFaCoS // one-time initialization of ScaFaCoS
scale = 1.0; scale = 1.0;