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multiscale
lammps
Commits
8cb665f0
Commit
8cb665f0
authored
6 years ago
by
Gareth Tribello
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Added functionality to throw error when time step changes and PLUMED is being used
parent
cb8c51e3
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src/USER-PLUMED/fix_plumed.cpp
+5
-0
5 additions, 0 deletions
src/USER-PLUMED/fix_plumed.cpp
src/USER-PLUMED/fix_plumed.h
+1
-0
1 addition, 0 deletions
src/USER-PLUMED/fix_plumed.h
with
6 additions
and
0 deletions
src/USER-PLUMED/fix_plumed.cpp
+
5
−
0
View file @
8cb665f0
...
@@ -446,6 +446,11 @@ void FixPlumed::min_post_force(int vflag)
...
@@ -446,6 +446,11 @@ void FixPlumed::min_post_force(int vflag)
post_force
(
vflag
);
post_force
(
vflag
);
}
}
void
FixPlumed
::
reset_dt
()
{
error
->
all
(
FLERR
,
"cannot reset_dt within a fix plumed action"
);
}
double
FixPlumed
::
compute_scalar
()
double
FixPlumed
::
compute_scalar
()
{
{
return
bias
;
return
bias
;
...
...
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src/USER-PLUMED/fix_plumed.h
+
1
−
0
View file @
8cb665f0
...
@@ -41,6 +41,7 @@ class FixPlumed : public Fix {
...
@@ -41,6 +41,7 @@ class FixPlumed : public Fix {
void
post_force_respa
(
int
,
int
,
int
);
void
post_force_respa
(
int
,
int
,
int
);
void
min_post_force
(
int
);
void
min_post_force
(
int
);
double
compute_scalar
();
double
compute_scalar
();
void
reset_dt
();
private:
private:
...
...
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