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tsoc
openmm
Commits
21e03362
Commit
21e03362
authored
Oct 29, 2015
by
peastman
Browse files
Fixed some test failures on OpenCL with CPU device
parent
6a985cfd
Changes
3
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3 changed files
with
3 additions
and
1 deletion
+3
-1
platforms/opencl/src/kernels/customGBEnergyN2_cpu.cl
platforms/opencl/src/kernels/customGBEnergyN2_cpu.cl
+1
-0
platforms/opencl/src/kernels/customGBValueN2_cpu.cl
platforms/opencl/src/kernels/customGBValueN2_cpu.cl
+1
-0
tests/TestGBSAOBCForce.h
tests/TestGBSAOBCForce.h
+1
-1
No files found.
platforms/opencl/src/kernels/customGBEnergyN2_cpu.cl
View file @
21e03362
...
...
@@ -279,6 +279,7 @@ __kernel void computeN2Energy(
real4
force
=
0
;
DECLARE_ATOM1_DERIVATIVES
real4
posq1
=
posq[atom1]
;
APPLY_PERIODIC_TO_POS_WITH_CENTER
(
posq1,
blockCenterX
)
LOAD_ATOM1_PARAMETERS
for
(
unsigned
int
j
=
0
; j < TILE_SIZE; j++) {
real4
posq2
=
local_posq[j]
;
...
...
platforms/opencl/src/kernels/customGBValueN2_cpu.cl
View file @
21e03362
...
...
@@ -245,6 +245,7 @@ __kernel void computeN2Value(__global const real4* restrict posq, __local real4*
unsigned
int
atom1
=
x*TILE_SIZE+tgx
;
real
value
=
0
;
real4
posq1
=
posq[atom1]
;
APPLY_PERIODIC_TO_POS_WITH_CENTER
(
posq1,
blockCenterX
)
LOAD_ATOM1_PARAMETERS
for
(
unsigned
int
j
=
0
; j < TILE_SIZE; j++) {
real4
posq2
=
local_posq[j]
;
...
...
tests/TestGBSAOBCForce.h
View file @
21e03362
...
...
@@ -255,7 +255,7 @@ void testForce(int numParticles, NonbondedForce::NonbondedMethod method, GBSAOBC
State
state2
=
context
.
getState
(
State
::
Energy
);
context
.
setPositions
(
positions3
);
State
state3
=
context
.
getState
(
State
::
Energy
);
ASSERT_EQUAL_TOL
(
norm
,
(
state2
.
getPotentialEnergy
()
-
state3
.
getPotentialEnergy
()
)
/
delta
,
1e-
2
)
ASSERT_EQUAL_TOL
(
state2
.
getPotentialEnergy
()
,
state3
.
getPotentialEnergy
()
+
norm
*
delta
,
1e-
5
)
}
}
...
...
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