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tsoc
openmm
Commits
b089a3a1
Commit
b089a3a1
authored
Jan 25, 2011
by
Mark Friedrichs
Browse files
Fixed problem w/ setting of bond offsets
parent
a82b4e4a
Changes
3
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3 changed files
with
7 additions
and
3 deletions
+7
-3
plugins/amoeba/platforms/cuda/src/kernels/amoebaCudaGpu.cpp
plugins/amoeba/platforms/cuda/src/kernels/amoebaCudaGpu.cpp
+2
-2
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaMutualInducedAndGkFields.cu
...c/kernels/kCalculateAmoebaCudaMutualInducedAndGkFields.cu
+1
-1
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaRotateFrame.cu
...forms/cuda/src/kernels/kCalculateAmoebaCudaRotateFrame.cu
+4
-0
No files found.
plugins/amoeba/platforms/cuda/src/kernels/amoebaCudaGpu.cpp
View file @
b089a3a1
...
@@ -1125,12 +1125,13 @@ void gpuSetAmoebaBondOffsets(amoebaGpuContext amoebaGpu )
...
@@ -1125,12 +1125,13 @@ void gpuSetAmoebaBondOffsets(amoebaGpuContext amoebaGpu )
{
{
// make sure only flip once
// make sure only flip once
/*
static int flipped = 0;
static int flipped = 0;
if( amoebaGpu && flipped ){
if( amoebaGpu && flipped ){
return;
return;
}
}
flipped = 1;
flipped = 1;
*/
_gpuContext
*
gpu
=
amoebaGpu
->
gpuContext
;
_gpuContext
*
gpu
=
amoebaGpu
->
gpuContext
;
amoebaGpu
->
amoebaSim
.
amoebaBond_offset
=
amoebaGpu
->
psAmoebaBondParameter
?
amoebaGpu
->
psAmoebaBondParameter
->
_stride
:
0
;
amoebaGpu
->
amoebaSim
.
amoebaBond_offset
=
amoebaGpu
->
psAmoebaBondParameter
?
amoebaGpu
->
psAmoebaBondParameter
->
_stride
:
0
;
...
@@ -1270,7 +1271,6 @@ void gpuSetAmoebaBondOffsets(amoebaGpuContext amoebaGpu )
...
@@ -1270,7 +1271,6 @@ void gpuSetAmoebaBondOffsets(amoebaGpuContext amoebaGpu )
}
}
}
}
}
}
/**---------------------------------------------------------------------------------------
/**---------------------------------------------------------------------------------------
...
...
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaMutualInducedAndGkFields.cu
View file @
b089a3a1
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaRotateFrame.cu
View file @
b089a3a1
...
@@ -677,9 +677,13 @@ void kCalculateAmoebaMultipoleForces(amoebaGpuContext amoebaGpu, bool hasAmoebaG
...
@@ -677,9 +677,13 @@ void kCalculateAmoebaMultipoleForces(amoebaGpuContext amoebaGpu, bool hasAmoebaG
// calculate electrostatic forces
// calculate electrostatic forces
if
(
amoebaGpu
->
multipoleNonbondedMethod
==
AMOEBA_NO_CUTOFF
){
if
(
amoebaGpu
->
multipoleNonbondedMethod
==
AMOEBA_NO_CUTOFF
){
cudaComputeAmoebaElectrostatic
(
amoebaGpu
);
cudaComputeAmoebaElectrostatic
(
amoebaGpu
);
// map torques to forces
// map torques to forces
cudaComputeAmoebaMapTorquesAndAddTotalForce
(
amoebaGpu
,
amoebaGpu
->
psTorque
,
amoebaGpu
->
psForce
,
amoebaGpu
->
gpuContext
->
psForce4
);
cudaComputeAmoebaMapTorquesAndAddTotalForce
(
amoebaGpu
,
amoebaGpu
->
psTorque
,
amoebaGpu
->
psForce
,
amoebaGpu
->
gpuContext
->
psForce4
);
}
else
{
}
else
{
cudaComputeAmoebaPmeElectrostatic
(
amoebaGpu
);
cudaComputeAmoebaPmeElectrostatic
(
amoebaGpu
);
}
}
...
...
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