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tsoc
openmm
Commits
efe4025d
Commit
efe4025d
authored
Oct 25, 2011
by
Mark Friedrichs
Browse files
Temp fix for tempBuffers used w/ cutoffs
parent
b9d12c46
Changes
3
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3 changed files
with
6 additions
and
3 deletions
+6
-3
plugins/freeEnergy/platforms/cuda/src/kernels/kCalculateCDLJObcGbsaSoftcoreForces1.h
...s/cuda/src/kernels/kCalculateCDLJObcGbsaSoftcoreForces1.h
+2
-1
plugins/freeEnergy/platforms/cuda/src/kernels/kCalculateGBVISoftcoreForces2.h
...latforms/cuda/src/kernels/kCalculateGBVISoftcoreForces2.h
+2
-1
plugins/freeEnergy/platforms/cuda/src/kernels/kCalculateObcGbsaSoftcoreForces2.h
...forms/cuda/src/kernels/kCalculateObcGbsaSoftcoreForces2.h
+2
-1
No files found.
plugins/freeEnergy/platforms/cuda/src/kernels/kCalculateCDLJObcGbsaSoftcoreForces1.h
View file @
efe4025d
...
...
@@ -65,7 +65,8 @@ void METHOD_NAME(kCalculateCDLJObcGbsaSoftcore, Forces1_kernel)(unsigned int* wo
float
CDLJObcGbsa_energy
;
float
energy
=
0
.
0
f
;
#ifdef USE_CUTOFF
float
*
tempBuffer
=
(
float
*
)
&
sA
[
cSim
.
nonbond_threads_per_block
];
//float* tempBuffer = (float*) &sA[cSim.nonbond_threads_per_block];
float
*
tempBuffer
=
(
float
*
)
&
sA
[
blockDim
.
x
];
#endif
unsigned
int
lasty
=
-
0xFFFFFFFF
;
...
...
plugins/freeEnergy/platforms/cuda/src/kernels/kCalculateGBVISoftcoreForces2.h
View file @
efe4025d
...
...
@@ -58,7 +58,8 @@ void METHOD_NAME(kCalculateGBVISoftcore, Forces2_kernel)(unsigned int* workUnit
unsigned
int
pos
=
warp
*
numWorkUnits
/
totalWarps
;
unsigned
int
end
=
(
warp
+
1
)
*
numWorkUnits
/
totalWarps
;
#ifdef USE_CUTOFF
float3
*
tempBuffer
=
(
float3
*
)
&
sA
[
cSim
.
bornForce2_threads_per_block
];
//float3* tempBuffer = (float3*) &sA[cSim.bornForce2_threads_per_block];
float3
*
tempBuffer
=
(
float3
*
)
&
sA
[
blockDim
.
x
];
#endif
unsigned
int
lasty
=
-
0xFFFFFFFF
;
...
...
plugins/freeEnergy/platforms/cuda/src/kernels/kCalculateObcGbsaSoftcoreForces2.h
View file @
efe4025d
...
...
@@ -186,7 +186,8 @@ void METHOD_NAME(kCalculateObcGbsaSoftcore, Forces2_kernel)(unsigned int* workUn
{
// No interactions in this block.
}
else
if
(
flags
==
0xFFFFFFFF
)
//else if (flags == 0xFFFFFFFF)
else
if
(
flags
)
#endif
{
// Compute all interactions within this block.
...
...
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