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tsoc
openmm
Commits
6f7c46b4
Commit
6f7c46b4
authored
Mar 25, 2013
by
Peter Eastman
Browse files
Fixed error in mixed precision mode
parent
abf9bd6b
Changes
1
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platforms/opencl/src/kernels/andersenThermostat.cl
platforms/opencl/src/kernels/andersenThermostat.cl
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platforms/opencl/src/kernels/andersenThermostat.cl
View file @
6f7c46b4
...
...
@@ -4,8 +4,8 @@
__kernel
void
applyAndersenThermostat
(
float
collisionFrequency,
float
kT,
__global
mixed4*
velm,
__global
const
mixed2*
restrict
stepSize,
__global
const
float4*
restrict
random,
unsigned
int
randomIndex,
__global
const
int*
restrict
atomGroups
)
{
float
collisionProbability
=
1.0f-
EXP
(
-collisionFrequency*stepSize[0].y
)
;
float
randomRange
=
erf
(
collisionProbability/
SQRT
(
2.0f
))
;
float
collisionProbability
=
(
float
)
(
1.0f-
exp
(
-collisionFrequency*stepSize[0].y
)
)
;
float
randomRange
=
(
float
)
erf
(
collisionProbability/
exp
(
2.0f
))
;
for
(
int
index
=
get_global_id
(
0
)
; index < NUM_ATOMS; index += get_global_size(0)) {
mixed4
velocity
=
velm[index]
;
float4
selectRand
=
random[randomIndex+atomGroups[index]]
;
...
...
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