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multiscale
lammps
Commits
14588f62
Commit
14588f62
authored
6 years ago
by
Axel Kohlmeyer
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remove dead code and fix compilation for fix mscg
parent
88dca11b
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2
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2 changed files
src/MSCG/fix_mscg.cpp
+1
-2
1 addition, 2 deletions
src/MSCG/fix_mscg.cpp
src/USER-INTEL/dihedral_opls_intel.cpp
+0
-7
0 additions, 7 deletions
src/USER-INTEL/dihedral_opls_intel.cpp
with
1 addition
and
9 deletions
src/MSCG/fix_mscg.cpp
+
1
−
2
View file @
14588f62
...
...
@@ -21,6 +21,7 @@
#include
"fix_mscg.h"
#include
"mscg.h"
#include
"atom.h"
#include
"comm.h"
#include
"domain.h"
#include
"error.h"
#include
"force.h"
...
...
@@ -284,11 +285,9 @@ void FixMSCG::end_of_step()
if
(
domain
->
triclinic
==
1
)
error
->
all
(
FLERR
,
"Fix mscg does not yet support triclinic geometries"
);
int
natoms
=
atom
->
natoms
;
int
nlocal
=
atom
->
nlocal
;
tagint
*
tag
=
atom
->
tag
;
double
**
x
=
atom
->
x
;
double
*
prd_half
=
domain
->
prd_half
;
int
i
,
ii
,
j
;
// trajectory information
...
...
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src/USER-INTEL/dihedral_opls_intel.cpp
+
0
−
7
View file @
14588f62
...
...
@@ -185,13 +185,6 @@ void DihedralOPLSIntel::eval(const int vflag,
const
flt_t
vb3y
=
x
[
i4
].
y
-
x
[
i3
].
y
;
const
flt_t
vb3z
=
x
[
i4
].
z
-
x
[
i3
].
z
;
// 1-4
const
flt_t
delx
=
x
[
i1
].
x
-
x
[
i4
].
x
;
const
flt_t
dely
=
x
[
i1
].
y
-
x
[
i4
].
y
;
const
flt_t
delz
=
x
[
i1
].
z
-
x
[
i4
].
z
;
// c0 calculation
// 1st and 2nd angle
...
...
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