biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
Reimplement constant acceleration groups
[alexxy/gromacs.git]
/
src
/
gromacs
/
taskassignment
/
decidegpuusage.cpp
diff --git
a/src/gromacs/taskassignment/decidegpuusage.cpp
b/src/gromacs/taskassignment/decidegpuusage.cpp
index 5bac5adcef47df7fd726cdb4fd16aa3d7b02930a..1c9b27b72978f11800f048d5be8f184bedfc4598 100644
(file)
--- a/
src/gromacs/taskassignment/decidegpuusage.cpp
+++ b/
src/gromacs/taskassignment/decidegpuusage.cpp
@@
-637,6
+637,10
@@
bool decideWhetherToUseGpuForUpdate(const bool isDomainDecom
"Only Parrinello-Rahman, Berendsen, and C-rescale pressure coupling are "
"supported.\n";
}
"Only Parrinello-Rahman, Berendsen, and C-rescale pressure coupling are "
"supported.\n";
}
+ if (inputrec.cos_accel != 0 || inputrec.useConstantAcceleration)
+ {
+ errorMessage += "Acceleration is not supported.\n";
+ }
if (EEL_PME_EWALD(inputrec.coulombtype) && inputrec.epsilon_surface != 0)
{
// The graph is needed, but not supported
if (EEL_PME_EWALD(inputrec.coulombtype) && inputrec.epsilon_surface != 0)
{
// The graph is needed, but not supported