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tsoc
openmm
Commits
96cdfc0b
"plugins/vscode:/vscode.git/clone" did not exist on "61a908cd1cee1388e384b7fbdf26736285d86c2b"
Unverified
Commit
96cdfc0b
authored
Jun 14, 2021
by
Samarjeet
Committed by
GitHub
Jun 14, 2021
Browse files
fixing a small bug in langevin integrator delta (#3147)
parent
9d931c1b
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1
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platforms/common/src/kernels/langevin.cc
platforms/common/src/kernels/langevin.cc
+2
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platforms/common/src/kernels/langevin.cc
View file @
96cdfc0b
...
...
@@ -63,8 +63,8 @@ KERNEL void integrateLangevinPart2(int numAtoms, GLOBAL real4* RESTRICT posq, GL
vel
.
z
=
(
mixed
)
(
invStepSize
*
delta
.
z
);
#else
vel
.
x
=
invStepSize
*
delta
.
x
+
correction
*
delta
.
x
;
vel
.
y
=
invStepSize
*
delta
.
y
+
correction
*
delta
.
x
;
vel
.
z
=
invStepSize
*
delta
.
z
+
correction
*
delta
.
x
;
vel
.
y
=
invStepSize
*
delta
.
y
+
correction
*
delta
.
y
;
vel
.
z
=
invStepSize
*
delta
.
z
+
correction
*
delta
.
z
;
#endif
#ifdef USE_MIXED_PRECISION
posq
[
index
]
=
make_real4
((
real
)
pos
.
x
,
(
real
)
pos
.
y
,
(
real
)
pos
.
z
,
(
real
)
pos
.
w
);
...
...
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