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tsoc
openmm
Commits
2270a28a
Unverified
Commit
2270a28a
authored
Feb 28, 2020
by
Andy Simmonett
Browse files
Response to an excellent catch by @peastman
parent
90f0d823
Changes
1
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1 changed file
with
4 additions
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4 deletions
+4
-4
platforms/common/src/kernels/velocityVerlet.cc
platforms/common/src/kernels/velocityVerlet.cc
+4
-4
No files found.
platforms/common/src/kernels/velocityVerlet.cc
View file @
2270a28a
...
@@ -163,7 +163,7 @@ KERNEL void integrateVelocityVerletPart3(int numAtoms, int numPairs, int paddedN
...
@@ -163,7 +163,7 @@ KERNEL void integrateVelocityVerletPart3(int numAtoms, int numPairs, int paddedN
#endif
#endif
){
){
mixed2
stepSize
=
dt
[
0
];
mixed2
stepSize
=
dt
[
0
];
#if
n
def SUPPORTS_DOUBLE_PRECISION
#ifdef SUPPORTS_DOUBLE_PRECISION
double
oneOverDt
=
1.0
/
stepSize
.
y
;
double
oneOverDt
=
1.0
/
stepSize
.
y
;
#else
#else
float
oneOverDt
=
1.0
f
/
stepSize
.
y
;
float
oneOverDt
=
1.0
f
/
stepSize
.
y
;
...
@@ -182,7 +182,7 @@ KERNEL void integrateVelocityVerletPart3(int numAtoms, int numPairs, int paddedN
...
@@ -182,7 +182,7 @@ KERNEL void integrateVelocityVerletPart3(int numAtoms, int numPairs, int paddedN
velocity
.
x
+=
scale
*
force
[
atom
]
*
velocity
.
w
+
(
deltaXconstrained
.
x
-
velocity
.
x
*
stepSize
.
y
)
*
oneOverDt
;
velocity
.
x
+=
scale
*
force
[
atom
]
*
velocity
.
w
+
(
deltaXconstrained
.
x
-
velocity
.
x
*
stepSize
.
y
)
*
oneOverDt
;
velocity
.
y
+=
scale
*
force
[
atom
+
paddedNumAtoms
]
*
velocity
.
w
+
(
deltaXconstrained
.
y
-
velocity
.
y
*
stepSize
.
y
)
*
oneOverDt
;
velocity
.
y
+=
scale
*
force
[
atom
+
paddedNumAtoms
]
*
velocity
.
w
+
(
deltaXconstrained
.
y
-
velocity
.
y
*
stepSize
.
y
)
*
oneOverDt
;
velocity
.
z
+=
scale
*
force
[
atom
+
paddedNumAtoms
*
2
]
*
velocity
.
w
+
(
deltaXconstrained
.
z
-
velocity
.
z
*
stepSize
.
y
)
*
oneOverDt
;
velocity
.
z
+=
scale
*
force
[
atom
+
paddedNumAtoms
*
2
]
*
velocity
.
w
+
(
deltaXconstrained
.
z
-
velocity
.
z
*
stepSize
.
y
)
*
oneOverDt
;
#ifdef SUPPORTS_DOUBLE_PRECISION
#if
n
def SUPPORTS_DOUBLE_PRECISION
velocity
.
x
+=
(
deltaXconstrained
.
x
-
velocity
.
x
*
stepSize
.
y
)
*
correction
;
velocity
.
x
+=
(
deltaXconstrained
.
x
-
velocity
.
x
*
stepSize
.
y
)
*
correction
;
velocity
.
y
+=
(
deltaXconstrained
.
y
-
velocity
.
y
*
stepSize
.
y
)
*
correction
;
velocity
.
y
+=
(
deltaXconstrained
.
y
-
velocity
.
y
*
stepSize
.
y
)
*
correction
;
velocity
.
z
+=
(
deltaXconstrained
.
z
-
velocity
.
z
*
stepSize
.
y
)
*
correction
;
velocity
.
z
+=
(
deltaXconstrained
.
z
-
velocity
.
z
*
stepSize
.
y
)
*
correction
;
...
@@ -237,7 +237,7 @@ KERNEL void integrateVelocityVerletPart3(int numAtoms, int numPairs, int paddedN
...
@@ -237,7 +237,7 @@ KERNEL void integrateVelocityVerletPart3(int numAtoms, int numPairs, int paddedN
v1
.
x
=
comVel
.
x
-
relVel
.
x
*
mass2fract
+
(
deltaXconstrained
.
x
-
v1
.
x
*
stepSize
.
y
)
*
oneOverDt
;
v1
.
x
=
comVel
.
x
-
relVel
.
x
*
mass2fract
+
(
deltaXconstrained
.
x
-
v1
.
x
*
stepSize
.
y
)
*
oneOverDt
;
v1
.
y
=
comVel
.
y
-
relVel
.
y
*
mass2fract
+
(
deltaXconstrained
.
y
-
v1
.
y
*
stepSize
.
y
)
*
oneOverDt
;
v1
.
y
=
comVel
.
y
-
relVel
.
y
*
mass2fract
+
(
deltaXconstrained
.
y
-
v1
.
y
*
stepSize
.
y
)
*
oneOverDt
;
v1
.
z
=
comVel
.
z
-
relVel
.
z
*
mass2fract
+
(
deltaXconstrained
.
z
-
v1
.
z
*
stepSize
.
y
)
*
oneOverDt
;
v1
.
z
=
comVel
.
z
-
relVel
.
z
*
mass2fract
+
(
deltaXconstrained
.
z
-
v1
.
z
*
stepSize
.
y
)
*
oneOverDt
;
#ifdef SUPPORTS_DOUBLE_PRECISION
#if
n
def SUPPORTS_DOUBLE_PRECISION
v1
.
x
+=
(
deltaXconstrained
.
x
-
v1
.
x
*
stepSize
.
y
)
*
correction
;
v1
.
x
+=
(
deltaXconstrained
.
x
-
v1
.
x
*
stepSize
.
y
)
*
correction
;
v1
.
y
+=
(
deltaXconstrained
.
y
-
v1
.
y
*
stepSize
.
y
)
*
correction
;
v1
.
y
+=
(
deltaXconstrained
.
y
-
v1
.
y
*
stepSize
.
y
)
*
correction
;
v1
.
z
+=
(
deltaXconstrained
.
z
-
v1
.
z
*
stepSize
.
y
)
*
correction
;
v1
.
z
+=
(
deltaXconstrained
.
z
-
v1
.
z
*
stepSize
.
y
)
*
correction
;
...
@@ -249,7 +249,7 @@ KERNEL void integrateVelocityVerletPart3(int numAtoms, int numPairs, int paddedN
...
@@ -249,7 +249,7 @@ KERNEL void integrateVelocityVerletPart3(int numAtoms, int numPairs, int paddedN
v2
.
x
=
comVel
.
x
+
relVel
.
x
*
mass1fract
+
(
deltaXconstrained
.
x
-
v2
.
x
*
stepSize
.
y
)
*
oneOverDt
;
v2
.
x
=
comVel
.
x
+
relVel
.
x
*
mass1fract
+
(
deltaXconstrained
.
x
-
v2
.
x
*
stepSize
.
y
)
*
oneOverDt
;
v2
.
y
=
comVel
.
y
+
relVel
.
y
*
mass1fract
+
(
deltaXconstrained
.
y
-
v2
.
y
*
stepSize
.
y
)
*
oneOverDt
;
v2
.
y
=
comVel
.
y
+
relVel
.
y
*
mass1fract
+
(
deltaXconstrained
.
y
-
v2
.
y
*
stepSize
.
y
)
*
oneOverDt
;
v2
.
z
=
comVel
.
z
+
relVel
.
z
*
mass1fract
+
(
deltaXconstrained
.
z
-
v2
.
z
*
stepSize
.
y
)
*
oneOverDt
;
v2
.
z
=
comVel
.
z
+
relVel
.
z
*
mass1fract
+
(
deltaXconstrained
.
z
-
v2
.
z
*
stepSize
.
y
)
*
oneOverDt
;
#ifdef SUPPORTS_DOUBLE_PRECISION
#if
n
def SUPPORTS_DOUBLE_PRECISION
v2
.
x
+=
(
deltaXconstrained
.
x
-
v2
.
x
*
stepSize
.
y
)
*
correction
;
v2
.
x
+=
(
deltaXconstrained
.
x
-
v2
.
x
*
stepSize
.
y
)
*
correction
;
v2
.
y
+=
(
deltaXconstrained
.
y
-
v2
.
y
*
stepSize
.
y
)
*
correction
;
v2
.
y
+=
(
deltaXconstrained
.
y
-
v2
.
y
*
stepSize
.
y
)
*
correction
;
v2
.
z
+=
(
deltaXconstrained
.
z
-
v2
.
z
*
stepSize
.
y
)
*
correction
;
v2
.
z
+=
(
deltaXconstrained
.
z
-
v2
.
z
*
stepSize
.
y
)
*
correction
;
...
...
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