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tsoc
openmm
Commits
b53c0f10
Commit
b53c0f10
authored
Apr 12, 2019
by
Peter Eastman
Browse files
Minor optimizations to HIPPO
parent
1eec1e15
Changes
8
Hide whitespace changes
Inline
Side-by-side
Showing
8 changed files
with
101 additions
and
79 deletions
+101
-79
plugins/amoeba/platforms/cuda/src/kernels/hippoComputeField.cu
...ns/amoeba/platforms/cuda/src/kernels/hippoComputeField.cu
+10
-10
plugins/amoeba/platforms/cuda/src/kernels/hippoFixedField.cu
plugins/amoeba/platforms/cuda/src/kernels/hippoFixedField.cu
+12
-2
plugins/amoeba/platforms/cuda/src/kernels/hippoInteraction.cu
...ins/amoeba/platforms/cuda/src/kernels/hippoInteraction.cu
+1
-1
plugins/amoeba/platforms/cuda/src/kernels/hippoInteractionHeader.cu
...oeba/platforms/cuda/src/kernels/hippoInteractionHeader.cu
+48
-47
plugins/amoeba/platforms/cuda/src/kernels/hippoMutualField.cu
...ins/amoeba/platforms/cuda/src/kernels/hippoMutualField.cu
+12
-2
plugins/amoeba/platforms/cuda/tests/TestCudaHippoNonbondedForce.cpp
...oeba/platforms/cuda/tests/TestCudaHippoNonbondedForce.cpp
+3
-3
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceHippoNonbondedForce.cpp
...src/SimTKReference/AmoebaReferenceHippoNonbondedForce.cpp
+12
-11
plugins/amoeba/platforms/reference/tests/TestReferenceHippoNonbondedForce.cpp
...orms/reference/tests/TestReferenceHippoNonbondedForce.cpp
+3
-3
No files found.
plugins/amoeba/platforms/cuda/src/kernels/hippoComputeField.cu
View file @
b53c0f10
...
...
@@ -32,16 +32,16 @@ __device__ void computeMutualFieldDampingFactors(real alphaI, real alphaJ, real
real
aJ2
=
alphaJ
*
alphaJ
;
real
A
=
aJ2
/
(
aJ2
-
aI2
);
real
B
=
aI2
/
(
aI2
-
aJ2
);
real
A2
=
A
*
A
;
real
B2
=
B
*
B
;
fdamp3
=
1
-
A2
*
(
1
+
arI
+
arI2
*
(
one
/
2
))
*
expARI
-
B2
*
(
1
+
arJ
+
arJ2
*
(
one
/
2
))
*
expARJ
-
2
*
A2
*
B
*
(
1
+
arI
)
*
expARI
-
2
*
B2
*
A
*
(
1
+
arJ
)
*
expARJ
;
fdamp5
=
1
-
A2
*
(
1
+
arI
+
arI2
*
(
one
/
2
)
+
arI3
*
(
one
/
6
))
*
expARI
-
B2
*
(
1
+
arJ
+
arJ2
*
(
one
/
2
)
+
arJ3
*
(
one
/
6
))
*
expARJ
-
2
*
A2
*
B
*
(
1
+
arI
+
arI2
*
(
one
/
3
))
*
expARI
-
2
*
B2
*
A
*
(
1
+
arJ
+
arJ2
*
(
one
/
3
))
*
expARJ
;
real
A2
expARI
=
A
*
A
*
expARI
;
real
B2
expARJ
=
B
*
B
*
expARJ
;
fdamp3
=
1
-
(
1
+
arI
+
arI2
*
(
one
/
2
))
*
A2
expARI
-
(
1
+
arJ
+
arJ2
*
(
one
/
2
))
*
B2
expARJ
-
(
1
+
arI
)
*
2
*
B
*
A2
expARI
-
(
1
+
arJ
)
*
2
*
A
*
B2
expARJ
;
fdamp5
=
1
-
(
1
+
arI
+
arI2
*
(
one
/
2
)
+
arI3
*
(
one
/
6
))
*
A2
expARI
-
(
1
+
arJ
+
arJ2
*
(
one
/
2
)
+
arJ3
*
(
one
/
6
))
*
B2
expARJ
-
(
1
+
arI
+
arI2
*
(
one
/
3
))
*
2
*
B
*
A2
expARI
-
(
1
+
arJ
+
arJ2
*
(
one
/
3
))
*
2
*
A
*
B2
expARJ
;
}
}
...
...
plugins/amoeba/platforms/cuda/src/kernels/hippoFixedField.cu
View file @
b53c0f10
...
...
@@ -7,10 +7,20 @@ real invR7 = invR5*invR2;
// Calculate the error function damping terms.
real
ralpha
=
PME_ALPHA
*
r
;
real
bn0
=
erfc
(
ralpha
)
*
invR
;
real
exp2a
=
EXP
(
-
(
ralpha
*
ralpha
));
#ifdef USE_DOUBLE_PRECISION
const
real
erfcAlphaR
=
erfc
(
ralpha
);
#else
// This approximation for erfc is from Abramowitz and Stegun (1964) p. 299. They cite the following as
// the original source: C. Hastings, Jr., Approximations for Digital Computers (1955). It has a maximum
// error of 1.5e-7.
const
real
t
=
RECIP
(
1.0
f
+
0.3275911
f
*
ralpha
);
const
real
erfcAlphaR
=
(
0.254829592
f
+
(
-
0.284496736
f
+
(
1.421413741
f
+
(
-
1.453152027
f
+
1.061405429
f
*
t
)
*
t
)
*
t
)
*
t
)
*
t
*
exp2a
;
#endif
real
bn0
=
erfcAlphaR
*
invR
;
real
alsq2
=
2
*
PME_ALPHA
*
PME_ALPHA
;
real
alsq2n
=
1
/
(
SQRT_PI
*
PME_ALPHA
);
real
exp2a
=
EXP
(
-
(
ralpha
*
ralpha
));
alsq2n
*=
alsq2
;
real
bn1
=
(
bn0
+
alsq2n
*
exp2a
)
*
invR2
;
alsq2n
*=
alsq2
;
...
...
plugins/amoeba/platforms/cuda/src/kernels/hippoInteraction.cu
View file @
b53c0f10
...
...
@@ -168,7 +168,7 @@ real bn5 = (9*bn4+alsq2n*exp2a)*rInv2;
// Compute the force and torque.
real3
elecForce
=
-
scale
*
(
de
*
make_real3
(
0
,
0
,
r
)
+
term1
*
qiDipole1
+
term2
*
qiDipole2
+
real3
elecForce
=
-
scale
*
(
make_real3
(
0
,
0
,
de
*
r
)
+
term1
*
qiDipole1
+
term2
*
qiDipole2
+
term3
*
(
diqkTemp
-
dkqiTemp
)
+
term4
*
qi
+
term5
*
qk
+
term6
*
(
qikTemp
+
qkiTemp
));
real3
tI
=
scale
*
(
-
rr3ik
*
dikCross
+
term1
*
dirCross
+
term3
*
(
dqik
+
dkqirCross
)
+
term4
*
qirCross
-
term6
*
(
qikrCross
+
qikCross
));
real3
tK
=
scale
*
(
rr3ik
*
dikCross
+
term2
*
dkrCross
-
term3
*
(
dqik
+
diqkrCross
)
+
term5
*
qkrCross
-
term6
*
(
qkirCross
-
qikCross
));
...
...
plugins/amoeba/platforms/cuda/src/kernels/hippoInteractionHeader.cu
View file @
b53c0f10
...
...
@@ -96,35 +96,35 @@ __device__ void computeOverlapDampingFactors(real alphaI, real alphaJ, real r,
real
aJ2
=
alphaJ
*
alphaJ
;
real
A
=
aJ2
/
(
aJ2
-
aI2
);
real
B
=
aI2
/
(
aI2
-
aJ2
);
real
A2
=
A
*
A
;
real
B2
=
B
*
B
;
real
A2
expARI
=
A
*
A
*
expARI
;
real
B2
expARJ
=
B
*
B
*
expARJ
;
fdampJ1
=
1
-
(
1
+
arJ
*
(
one
/
2
))
*
expARJ
;
fdampJ3
=
1
-
(
1
+
arJ
+
arJ2
*
(
one
/
2
))
*
expARJ
;
fdampJ5
=
1
-
(
1
+
arJ
+
arJ2
*
(
one
/
2
)
+
arJ3
*
(
one
/
6
))
*
expARJ
;
fdampJ7
=
1
-
(
1
+
arJ
+
arJ2
*
(
one
/
2
)
+
arJ3
*
(
one
/
6
)
+
arJ4
*
(
one
/
30
))
*
expARJ
;
fdampJ9
=
1
-
(
1
+
arJ
+
arJ2
*
(
one
/
2
)
+
arJ3
*
(
one
/
6
)
+
4
*
arJ4
*
(
one
/
105
)
+
arJ5
*
(
one
/
210
))
*
expARJ
;
fdampIJ1
=
1
-
A2
*
(
1
+
2
*
B
+
arI
*
(
one
/
2
))
*
expARI
-
B2
*
(
1
+
2
*
A
+
arJ
*
(
one
/
2
))
*
expARJ
;
fdampIJ3
=
1
-
A2
*
(
1
+
arI
+
arI2
*
(
one
/
2
))
*
expARI
-
B2
*
(
1
+
arJ
+
arJ2
*
(
one
/
2
))
*
expARJ
-
2
*
A2
*
B
*
(
1
+
arI
)
*
expARI
-
2
*
B2
*
A
*
(
1
+
arJ
)
*
expARJ
;
fdampIJ5
=
1
-
A2
*
(
1
+
arI
+
arI2
*
(
one
/
2
)
+
arI3
*
(
one
/
6
))
*
expARI
-
B2
*
(
1
+
arJ
+
arJ2
*
(
one
/
2
)
+
arJ3
*
(
one
/
6
))
*
expARJ
-
2
*
A2
*
B
*
(
1
+
arI
+
arI2
*
(
one
/
3
))
*
expARI
-
2
*
B2
*
A
*
(
1
+
arJ
+
arJ2
*
(
one
/
3
))
*
expARJ
;
fdampIJ7
=
1
-
A2
*
(
1
+
arI
+
arI2
*
(
one
/
2
)
+
arI3
*
(
one
/
6
)
+
arI4
*
(
one
/
30
))
*
expARI
-
B2
*
(
1
+
arJ
+
arJ2
*
(
one
/
2
)
+
arJ3
*
(
one
/
6
)
+
arJ4
*
(
one
/
30
))
*
expARJ
-
2
*
A2
*
B
*
(
1
+
arI
+
arI2
*
(
two
/
5
)
+
arI3
*
(
one
/
15
))
*
expARI
-
2
*
B2
*
A
*
(
1
+
arJ
+
arJ2
*
(
two
/
5
)
+
arJ3
*
(
one
/
15
))
*
expARJ
;
fdampIJ9
=
1
-
A2
*
(
1
+
arI
+
arI2
*
(
one
/
2
)
+
arI3
*
(
one
/
6
)
+
arI4
*
4
*
(
one
/
105
)
+
arI5
*
(
one
/
210
))
*
expARI
-
B2
*
(
1
+
arJ
+
arJ2
*
(
one
/
2
)
+
arJ3
*
(
one
/
6
)
+
arJ4
*
4
*
(
one
/
105
)
+
arJ5
*
(
one
/
210
))
*
expARJ
-
2
*
A2
*
B
*
(
1
+
arI
+
arI2
*
(
three
/
7
)
+
arI3
*
(
two
/
21
)
+
arI4
*
(
one
/
105
))
*
expARI
-
2
*
B2
*
A
*
(
1
+
arJ
+
arJ2
*
(
three
/
7
)
+
arJ3
*
(
two
/
21
)
+
arJ4
*
(
one
/
105
))
*
expARJ
;
fdampIJ11
=
1
-
A2
*
(
1
+
arI
+
arI2
*
(
one
/
2
)
+
arI3
*
(
one
/
6
)
+
arI4
*
(
five
/
126
)
+
arI5
*
(
two
/
315
)
+
arI6
*
(
one
/
1890
))
*
expARI
-
B2
*
(
1
+
arJ
+
arJ2
*
(
one
/
2
)
+
arJ3
*
(
one
/
6
)
+
arJ4
*
(
five
/
126
)
+
arJ5
*
(
two
/
315
)
+
arJ6
*
(
one
/
1890
))
*
expARJ
-
2
*
A2
*
B
*
(
1
+
arI
+
arI2
*
(
four
/
9
)
+
arI3
*
(
one
/
9
)
+
arI4
*
(
one
/
63
)
+
arI5
*
(
one
/
945
))
*
expARI
-
2
*
B2
*
A
*
(
1
+
arJ
+
arJ2
*
(
four
/
9
)
+
arJ3
*
(
one
/
9
)
+
arJ4
*
(
one
/
63
)
+
arJ5
*
(
one
/
945
))
*
expARJ
;
fdampIJ1
=
1
-
(
1
+
2
*
B
+
arI
*
(
one
/
2
))
*
A2
expARI
-
(
1
+
2
*
A
+
arJ
*
(
one
/
2
))
*
B2
expARJ
;
fdampIJ3
=
1
-
(
1
+
arI
+
arI2
*
(
one
/
2
))
*
A2
expARI
-
(
1
+
arJ
+
arJ2
*
(
one
/
2
))
*
B2
expARJ
-
(
1
+
arI
)
*
2
*
B
*
A2
expARI
-
(
1
+
arJ
)
*
2
*
A
*
B2
expARJ
;
fdampIJ5
=
1
-
(
1
+
arI
+
arI2
*
(
one
/
2
)
+
arI3
*
(
one
/
6
))
*
A2
expARI
-
(
1
+
arJ
+
arJ2
*
(
one
/
2
)
+
arJ3
*
(
one
/
6
))
*
B2
expARJ
-
(
1
+
arI
+
arI2
*
(
one
/
3
))
*
2
*
B
*
A2
expARI
-
(
1
+
arJ
+
arJ2
*
(
one
/
3
))
*
2
*
A
*
B2
expARJ
;
fdampIJ7
=
1
-
(
1
+
arI
+
arI2
*
(
one
/
2
)
+
arI3
*
(
one
/
6
)
+
arI4
*
(
one
/
30
))
*
A2
expARI
-
(
1
+
arJ
+
arJ2
*
(
one
/
2
)
+
arJ3
*
(
one
/
6
)
+
arJ4
*
(
one
/
30
))
*
B2
expARJ
-
(
1
+
arI
+
arI2
*
(
two
/
5
)
+
arI3
*
(
one
/
15
))
*
2
*
B
*
A2
expARI
-
(
1
+
arJ
+
arJ2
*
(
two
/
5
)
+
arJ3
*
(
one
/
15
))
*
2
*
A
*
B2
expARJ
;
fdampIJ9
=
1
-
(
1
+
arI
+
arI2
*
(
one
/
2
)
+
arI3
*
(
one
/
6
)
+
arI4
*
4
*
(
one
/
105
)
+
arI5
*
(
one
/
210
))
*
A2
expARI
-
(
1
+
arJ
+
arJ2
*
(
one
/
2
)
+
arJ3
*
(
one
/
6
)
+
arJ4
*
4
*
(
one
/
105
)
+
arJ5
*
(
one
/
210
))
*
B2
expARJ
-
(
1
+
arI
+
arI2
*
(
three
/
7
)
+
arI3
*
(
two
/
21
)
+
arI4
*
(
one
/
105
))
*
2
*
B
*
A2
expARI
-
(
1
+
arJ
+
arJ2
*
(
three
/
7
)
+
arJ3
*
(
two
/
21
)
+
arJ4
*
(
one
/
105
))
*
2
*
A
*
B2
expARJ
;
fdampIJ11
=
1
-
(
1
+
arI
+
arI2
*
(
one
/
2
)
+
arI3
*
(
one
/
6
)
+
arI4
*
(
five
/
126
)
+
arI5
*
(
two
/
315
)
+
arI6
*
(
one
/
1890
))
*
A2
expARI
-
(
1
+
arJ
+
arJ2
*
(
one
/
2
)
+
arJ3
*
(
one
/
6
)
+
arJ4
*
(
five
/
126
)
+
arJ5
*
(
two
/
315
)
+
arJ6
*
(
one
/
1890
))
*
B2
expARJ
-
(
1
+
arI
+
arI2
*
(
four
/
9
)
+
arI3
*
(
one
/
9
)
+
arI4
*
(
one
/
63
)
+
arI5
*
(
one
/
945
))
*
2
*
B
*
A2
expARI
-
(
1
+
arJ
+
arJ2
*
(
four
/
9
)
+
arJ3
*
(
one
/
9
)
+
arJ4
*
(
one
/
63
)
+
arJ5
*
(
one
/
945
))
*
2
*
A
*
B2
expARJ
;
}
}
...
...
@@ -152,18 +152,18 @@ __device__ void computeDispersionDampingFactors(real alphaI, real alphaJ, real r
real
aJ2
=
alphaJ
*
alphaJ
;
real
A
=
aJ2
/
(
aJ2
-
aI2
);
real
B
=
aI2
/
(
aI2
-
aJ2
);
real
A2
=
A
*
A
;
real
B2
=
B
*
B
;
fdamp3
=
1
-
A2
*
(
1
+
arI
+
arI2
*
(
one
/
2
))
*
expARI
-
B2
*
(
1
+
arJ
+
arJ2
*
(
one
/
2
))
*
expARJ
-
2
*
A2
*
B
*
(
1
+
arI
)
*
expARI
-
2
*
B2
*
A
*
(
1
+
arJ
)
*
expARJ
;
fdamp5
=
1
-
A2
*
(
1
+
arI
+
arI2
*
(
one
/
2
)
+
arI3
*
(
one
/
6
))
*
expARI
-
B2
*
(
1
+
arJ
+
arJ2
*
(
one
/
2
)
+
arJ3
*
(
one
/
6
))
*
expARJ
-
2
*
A2
*
B
*
(
1
+
arI
+
arI2
*
(
one
/
3
))
*
expARI
-
2
*
B2
*
A
*
(
1
+
arJ
+
arJ2
*
(
one
/
3
))
*
expARJ
;
ddamp
=
(
A2
*
arI2
*
alphaI
*
expARI
*
(
r
*
alphaI
+
4
*
B
-
1
)
+
(
B2
*
arJ2
*
alphaJ
*
expARJ
*
(
r
*
alphaJ
+
4
*
A
-
1
)))
*
(
one
/
4
);
real
A2
expARI
=
A
*
A
*
expARI
;
real
B2
expARJ
=
B
*
B
*
expARJ
;
fdamp3
=
1
-
(
1
+
arI
+
arI2
*
(
one
/
2
))
*
A2
expARI
-
(
1
+
arJ
+
arJ2
*
(
one
/
2
))
*
B2
expARJ
-
(
1
+
arI
)
*
2
*
B
*
A2
expARI
-
(
1
+
arJ
)
*
2
*
A
*
B2
expARJ
;
fdamp5
=
1
-
(
1
+
arI
+
arI2
*
(
one
/
2
)
+
arI3
*
(
one
/
6
))
*
A2
expARI
-
(
1
+
arJ
+
arJ2
*
(
one
/
2
)
+
arJ3
*
(
one
/
6
))
*
B2
expARJ
-
(
1
+
arI
+
arI2
*
(
one
/
3
))
*
2
*
B
*
A2
expARI
-
(
1
+
arJ
+
arJ2
*
(
one
/
3
))
*
2
*
A
*
B2
expARJ
;
ddamp
=
(
arI2
*
alphaI
*
A2
expARI
*
(
r
*
alphaI
+
4
*
B
-
1
)
+
(
arJ2
*
alphaJ
*
B2
expARJ
*
(
r
*
alphaJ
+
4
*
A
-
1
)))
*
(
one
/
4
);
}
fdamp
=
1.5
f
*
fdamp5
-
0.5
f
*
fdamp3
;
}
...
...
@@ -210,21 +210,22 @@ __device__ void computeRepulsionDampingFactors(real pauliAlphaI, real pauliAlpha
real
aJ2_3
=
aJ2_2
*
aJ2
;
real
aJ2_4
=
aJ2_2
*
aJ2_2
;
real
aJ2_5
=
aJ2_3
*
aJ2_2
;
real
aJ2_6
=
aJ2_3
*
aJ2_3
;
real
scale
=
1
/
(
aI2_2
-
aJ2_2
);
real
aI2aJ2expI
=
aI2
*
aJ2
*
expI
;
real
aI2aJ2expJ
=
aI2
*
aJ2
*
expJ
;
pre
=
8192
*
aI2_3
*
aJ2_3
*
(
scale
*
scale
*
scale
*
scale
);
real
tmp
=
4
*
aI2
*
aJ2
*
scale
;
fexp
=
(
arI2
-
tmp
)
*
expJ
+
(
arJ2
+
tmp
)
*
expI
;
fexp1
=
(
aI2
*
aJ2
*
r2
-
4
*
a
I2
*
aJ2_2
*
r
*
scale
-
4
*
aI2
*
aJ2
*
scale
)
*
expJ
+
(
aI2
*
aJ2
*
r2
+
4
*
aI2
_2
*
aJ2
*
r
*
scale
+
4
*
aI2
*
aJ2
*
scale
)
*
expI
;
fexp2
=
(
aI2
*
aJ2
*
r2
*
(
one
/
3
)
+
a
I2
*
aJ2_
2
*
r3
*
(
one
/
3
)
-
(
four
/
3
)
*
aI2
*
aJ2_
3
*
r2
*
scale
-
4
*
aI2
*
aJ2_2
*
r
*
scale
-
4
*
aI2
*
aJ2
*
scale
)
*
expJ
+
(
aI2
*
aJ2
*
r2
*
(
one
/
3
)
+
aI2
_2
*
aJ2
*
r3
*
(
one
/
3
)
+
(
four
/
3
)
*
aI2_
3
*
aJ2
*
r2
*
scale
+
4
*
aI2_2
*
aJ2
*
r
*
scale
+
4
*
aI2
*
aJ2
*
scale
)
*
expI
;
fexp3
=
(
aI2
*
aJ2_
3
*
r4
*
(
one
/
15
)
+
a
I2
*
aJ2_
2
*
r3
*
(
one
/
5
)
+
aI2
*
aJ2
*
r2
*
(
one
/
5
)
-
(
four
/
15
)
*
aI2
*
aJ2_
4
*
r3
*
scale
-
(
eight
/
5
)
*
aI2
*
aJ2_
3
*
r2
*
scale
-
4
*
aI2
*
aJ2_2
*
r
*
scale
-
4
*
scale
*
aI2
*
aJ2
)
*
expJ
+
(
aI2_
3
*
aJ
2
*
r4
*
(
one
/
15
)
+
aI2
_2
*
aJ2
*
r3
*
(
one
/
5
)
+
aI2
*
aJ2
*
r2
*
(
one
/
5
)
+
(
four
/
15
)
*
aI2_
4
*
aJ2
*
r3
*
scale
+
(
eight
/
5
)
*
aI2_
3
*
aJ2
*
r2
*
scale
+
4
*
aI2_2
*
aJ2
*
r
*
scale
+
4
*
scale
*
aI2
*
aJ2
)
*
expI
;
fexp4
=
(
aI2
*
aJ2_
4
*
r5
*
(
one
/
105
)
+
(
two
/
35
)
*
aI2
*
aJ2_
3
*
r4
+
a
I2
*
aJ2_
2
*
r3
*
(
one
/
7
)
+
aI2
*
aJ2
*
r2
*
(
one
/
7
)
-
(
four
/
105
)
*
aI2
*
aJ2_
5
*
r4
*
scale
-
(
eight
/
21
)
*
aI2
*
aJ2_
4
*
r3
*
scale
-
(
twelve
/
7
)
*
aI2
*
aJ2_
3
*
r2
*
scale
-
4
*
aI2
*
aJ2_2
*
r
*
scale
-
4
*
aI2
*
aJ2
*
scale
)
*
expJ
+
(
aI2_
4
*
aJ2
*
r5
*
(
one
/
105
)
+
(
two
/
35
)
*
aI2_
3
*
aJ
2
*
r4
+
aI2
_2
*
aJ2
*
r3
*
(
one
/
7
)
+
aI2
*
aJ2
*
r2
*
(
one
/
7
)
+
(
four
/
105
)
*
aI2_
5
*
aJ2
*
r4
*
scale
+
(
eight
/
21
)
*
aI2_
4
*
aJ2
*
r3
*
scale
+
(
twelve
/
7
)
*
aI2_
3
*
aJ2
*
r2
*
scale
+
4
*
aI2_2
*
aJ2
*
r
*
scale
+
4
*
aI2
*
aJ2
*
scale
)
*
expI
;
fexp5
=
(
aI2
*
aJ2_
5
*
r6
*
(
one
/
945
)
+
(
two
/
189
)
*
aI2
*
aJ2_
4
*
r5
+
aI2
*
aJ2_
3
*
r4
*
(
one
/
21
)
+
aI2
*
aJ2
_2
*
r3
*
(
one
/
9
)
+
aI2
*
aJ2
*
r2
*
(
one
/
9
)
-
(
four
/
945
)
*
aI2
*
aJ2_
6
*
r5
*
scale
-
(
four
/
63
)
*
aI2
*
aJ2_
5
*
r4
*
scale
-
(
four
/
9
)
*
aI2
*
aJ2_
4
*
r3
*
scale
-
(
sixteen
/
9
)
*
aI2
*
aJ2_
3
*
r2
*
scale
-
4
*
aI2
*
aJ2_2
*
r
*
scale
-
4
*
aI2
*
aJ2
*
scale
)
*
expJ
+
(
aI2_
5
*
aJ2
*
r6
*
(
one
/
945
)
+
(
two
/
189
)
*
aI2_
4
*
aJ2
*
r5
+
aI2_
3
*
aJ
2
*
r4
*
(
one
/
21
)
+
aI2
_2
*
aJ2
*
r3
*
(
one
/
9
)
+
aI2
*
aJ2
*
r2
*
(
one
/
9
)
+
(
four
/
945
)
*
aI2_
6
*
aJ2
*
r5
*
scale
+
(
four
/
63
)
*
aI2_
5
*
aJ2
*
r4
*
scale
+
(
four
/
9
)
*
aI2_
4
*
aJ2
*
r3
*
scale
+
(
sixteen
/
9
)
*
aI2_
3
*
aJ2
*
r2
*
scale
+
4
*
aI2_2
*
aJ2
*
r
*
scale
+
4
*
aI2
*
aJ2
*
scale
)
*
expI
;
fexp1
=
(
r2
-
(
4
*
a
J2
*
r
+
4
)
*
scale
)
*
aI2aJ2expJ
+
(
r2
+
(
4
*
aI2
*
r
+
4
)
*
scale
)
*
aI2aJ2expI
;
fexp2
=
(
r2
*
(
one
/
3
)
+
a
J
2
*
r3
*
(
one
/
3
)
-
(
(
four
/
3
)
*
aJ2_
2
*
r2
+
4
*
aJ2
*
r
+
4
)
*
scale
)
*
aI2aJ2expJ
+
(
r2
*
(
one
/
3
)
+
aI2
*
r3
*
(
one
/
3
)
+
(
(
four
/
3
)
*
aI2_
2
*
r2
+
4
*
aI2
*
r
+
4
)
*
scale
)
*
aI2aJ2expI
;
fexp3
=
(
aJ2_
2
*
r4
*
(
one
/
15
)
+
a
J
2
*
r3
*
(
one
/
5
)
+
r2
*
(
one
/
5
)
-
(
(
four
/
15
)
*
aJ2_
3
*
r3
+
(
eight
/
5
)
*
aJ2_
2
*
r2
+
4
*
aJ2
*
r
+
4
)
*
scale
)
*
aI2aJ2expJ
+
(
aI2_2
*
r4
*
(
one
/
15
)
+
aI2
*
r3
*
(
one
/
5
)
+
r2
*
(
one
/
5
)
+
(
(
four
/
15
)
*
aI2_
3
*
r3
+
(
eight
/
5
)
*
aI2_
2
*
r2
+
4
*
aI2
*
r
+
4
)
*
scale
)
*
aI2aJ2expI
;
fexp4
=
(
aJ2_
3
*
r5
*
(
one
/
105
)
+
(
two
/
35
)
*
aJ2_
2
*
r4
+
a
J
2
*
r3
*
(
one
/
7
)
+
r2
*
(
one
/
7
)
-
(
(
four
/
105
)
*
aJ2_
4
*
r4
+
(
eight
/
21
)
*
aJ2_
3
*
r3
+
(
twelve
/
7
)
*
aJ2_
2
*
r2
+
4
*
aJ2
*
r
+
4
)
*
scale
)
*
aI2aJ2expJ
+
(
aI2_
3
*
r5
*
(
one
/
105
)
+
(
two
/
35
)
*
aI2_2
*
r4
+
aI2
*
r3
*
(
one
/
7
)
+
r2
*
(
one
/
7
)
+
(
(
four
/
105
)
*
aI2_
4
*
r4
+
(
eight
/
21
)
*
aI2_
3
*
r3
+
(
twelve
/
7
)
*
aI2_
2
*
r2
+
4
*
aI2
*
r
+
4
)
*
scale
)
*
aI2aJ2expI
;
fexp5
=
(
aJ2_
4
*
r6
*
(
one
/
945
)
+
(
two
/
189
)
*
aJ2_
3
*
r5
+
aJ2_
2
*
r4
*
(
one
/
21
)
+
aJ2
*
r3
*
(
one
/
9
)
+
r2
*
(
one
/
9
)
-
(
(
four
/
945
)
*
aJ2_
5
*
r5
+
(
four
/
63
)
*
aJ2_
4
*
r4
+
(
four
/
9
)
*
aJ2_
3
*
r3
+
(
sixteen
/
9
)
*
aJ2_
2
*
r2
+
4
*
aJ2
*
r
+
4
)
*
scale
)
*
aI2aJ2expJ
+
(
aI2_
4
*
r6
*
(
one
/
945
)
+
(
two
/
189
)
*
aI2_
3
*
r5
+
aI2_2
*
r4
*
(
one
/
21
)
+
aI2
*
r3
*
(
one
/
9
)
+
r2
*
(
one
/
9
)
+
(
(
four
/
945
)
*
aI2_
5
*
r5
+
(
four
/
63
)
*
aI2_
4
*
r4
+
(
four
/
9
)
*
aI2_
3
*
r3
+
(
sixteen
/
9
)
*
aI2_
2
*
r2
+
4
*
aI2
*
r
+
4
)
*
scale
)
*
aI2aJ2expI
;
}
fexp
=
fexp
/
r
;
fexp1
=
fexp1
/
r3
;
...
...
plugins/amoeba/platforms/cuda/src/kernels/hippoMutualField.cu
View file @
b53c0f10
...
...
@@ -8,10 +8,20 @@ real invR2 = invR*invR;
real
invR3
=
invR
*
invR2
;
#if USE_EWALD
real
ralpha
=
PME_ALPHA
*
r
;
real
bn0
=
erfc
(
ralpha
)
*
invR
;
real
exp2a
=
EXP
(
-
(
ralpha
*
ralpha
));
#ifdef USE_DOUBLE_PRECISION
const
real
erfcAlphaR
=
erfc
(
ralpha
);
#else
// This approximation for erfc is from Abramowitz and Stegun (1964) p. 299. They cite the following as
// the original source: C. Hastings, Jr., Approximations for Digital Computers (1955). It has a maximum
// error of 1.5e-7.
const
real
t
=
RECIP
(
1.0
f
+
0.3275911
f
*
ralpha
);
const
real
erfcAlphaR
=
(
0.254829592
f
+
(
-
0.284496736
f
+
(
1.421413741
f
+
(
-
1.453152027
f
+
1.061405429
f
*
t
)
*
t
)
*
t
)
*
t
)
*
t
*
exp2a
;
#endif
real
bn0
=
erfcAlphaR
*
invR
;
real
alsq2
=
2
*
PME_ALPHA
*
PME_ALPHA
;
real
alsq2n
=
1
/
(
SQRT_PI
*
PME_ALPHA
);
real
exp2a
=
EXP
(
-
(
ralpha
*
ralpha
));
alsq2n
*=
alsq2
;
real
bn1
=
(
bn0
+
alsq2n
*
exp2a
)
*
invR2
;
alsq2n
*=
alsq2
;
...
...
plugins/amoeba/platforms/cuda/tests/TestCudaHippoNonbondedForce.cpp
View file @
b53c0f10
...
...
@@ -95,8 +95,8 @@ void checkForceEnergyConsistency(Context& context) {
for
(
int
i
=
0
;
i
<
numParticles
;
++
i
)
{
Vec3
p
=
state
.
getPositions
()[
i
];
Vec3
f
=
state
.
getForces
()[
i
];
positions2
[
i
]
=
Vec3
(
p
[
0
]
-
f
[
0
]
*
step
,
p
[
1
]
-
f
[
1
]
*
step
,
p
[
2
]
-
f
[
2
]
*
step
)
;
positions3
[
i
]
=
Vec3
(
p
[
0
]
+
f
[
0
]
*
step
,
p
[
1
]
+
f
[
1
]
*
step
,
p
[
2
]
+
f
[
2
]
*
step
)
;
positions2
[
i
]
=
p
-
f
*
step
;
positions3
[
i
]
=
p
+
f
*
step
;
}
context
.
setPositions
(
positions2
);
State
state2
=
context
.
getState
(
State
::
Energy
);
...
...
@@ -136,7 +136,7 @@ void testWaterDimer() {
for
(
int
i
=
0
;
i
<
system
.
getNumParticles
();
i
++
)
ASSERT_EQUAL_VEC
(
-
expectedForces
[
i
],
state
.
getForces
()[
i
],
forceTol
);
// Compare the
induced
dipoles to reference values computed with Tinker.
// Compare the
permanent
dipoles to reference values computed with Tinker.
vector
<
Vec3
>
expectedLabDipoles
=
{
Vec3
(
-
1.3999971343167967e-3
,
0.0
,
2.5377493339976591e-3
),
...
...
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceHippoNonbondedForce.cpp
View file @
b53c0f10
...
...
@@ -522,21 +522,22 @@ void AmoebaReferenceHippoNonbondedForce::computeRepulsionDampingFactors(const Mu
double
aJ2_3
=
aJ2_2
*
aJ2
;
double
aJ2_4
=
aJ2_2
*
aJ2_2
;
double
aJ2_5
=
aJ2_3
*
aJ2_2
;
double
aJ2_6
=
aJ2_3
*
aJ2_3
;
double
scale
=
1
/
(
aI2_2
-
aJ2_2
);
double
aI2aJ2expI
=
aI2
*
aJ2
*
expI
;
double
aI2aJ2expJ
=
aI2
*
aJ2
*
expJ
;
pre
=
8192
*
aI2_3
*
aJ2_3
*
(
scale
*
scale
*
scale
*
scale
);
double
tmp
=
4
*
aI2
*
aJ2
*
scale
;
fexp
=
(
arI2
-
tmp
)
*
expJ
+
(
arJ2
+
tmp
)
*
expI
;
fexp1
=
(
aI2
*
aJ2
*
r2
-
4
*
a
I2
*
aJ2_2
*
r
*
scale
-
4
*
aI2
*
aJ2
*
scale
)
*
expJ
+
(
aI2
*
aJ2
*
r2
+
4
*
aI2
_2
*
aJ2
*
r
*
scale
+
4
*
aI2
*
aJ2
*
scale
)
*
expI
;
fexp2
=
(
aI2
*
aJ2
*
r2
*
(
1.0
/
3
)
+
a
I2
*
aJ2_
2
*
r3
*
(
1.0
/
3
)
-
(
4.0
/
3
)
*
aI2
*
aJ2_
3
*
r2
*
scale
-
4
*
aI2
*
aJ2_2
*
r
*
scale
-
4
*
aI2
*
aJ2
*
scale
)
*
expJ
+
(
aI2
*
aJ2
*
r2
*
(
1.0
/
3
)
+
aI2
_2
*
aJ2
*
r3
*
(
1.0
/
3
)
+
(
4.0
/
3
)
*
aI2_
3
*
aJ2
*
r2
*
scale
+
4
*
aI2_2
*
aJ2
*
r
*
scale
+
4
*
aI2
*
aJ2
*
scale
)
*
expI
;
fexp3
=
(
aI2
*
aJ2_
3
*
r4
*
(
1.0
/
15
)
+
a
I2
*
aJ2_
2
*
r3
*
(
1.0
/
5
)
+
aI2
*
aJ2
*
r2
*
(
1.0
/
5
)
-
(
4.0
/
15
)
*
aI2
*
aJ2_
4
*
r3
*
scale
-
(
8.0
/
5
)
*
aI2
*
aJ2_
3
*
r2
*
scale
-
4
*
aI2
*
aJ2_2
*
r
*
scale
-
4
*
scale
*
aI2
*
aJ2
)
*
expJ
+
(
aI2_
3
*
aJ
2
*
r4
*
(
1.0
/
15
)
+
aI2
_2
*
aJ2
*
r3
*
(
1.0
/
5
)
+
aI2
*
aJ2
*
r2
*
(
1.0
/
5
)
+
(
4.0
/
15
)
*
aI2_
4
*
aJ2
*
r3
*
scale
+
(
8.0
/
5
)
*
aI2_
3
*
aJ2
*
r2
*
scale
+
4
*
aI2_2
*
aJ2
*
r
*
scale
+
4
*
scale
*
aI2
*
aJ2
)
*
expI
;
fexp4
=
(
aI2
*
aJ2_
4
*
r5
*
(
1.0
/
105
)
+
(
2.0
/
35
)
*
aI2
*
aJ2_
3
*
r4
+
a
I2
*
aJ2_
2
*
r3
*
(
1.0
/
7
)
+
aI2
*
aJ2
*
r2
*
(
1.0
/
7
)
-
(
4.0
/
105
)
*
aI2
*
aJ2_
5
*
r4
*
scale
-
(
8.0
/
21
)
*
aI2
*
aJ2_
4
*
r3
*
scale
-
(
12.0
/
7
)
*
aI2
*
aJ2_
3
*
r2
*
scale
-
4
*
aI2
*
aJ2_2
*
r
*
scale
-
4
*
aI2
*
aJ2
*
scale
)
*
expJ
+
(
aI2_
4
*
aJ2
*
r5
*
(
1.0
/
105
)
+
(
2.0
/
35
)
*
aI2_
3
*
aJ
2
*
r4
+
aI2
_2
*
aJ2
*
r3
*
(
1.0
/
7
)
+
aI2
*
aJ2
*
r2
*
(
1.0
/
7
)
+
(
4.0
/
105
)
*
aI2_
5
*
aJ2
*
r4
*
scale
+
(
8.0
/
21
)
*
aI2_
4
*
aJ2
*
r3
*
scale
+
(
12.0
/
7
)
*
aI2_
3
*
aJ2
*
r2
*
scale
+
4
*
aI2_2
*
aJ2
*
r
*
scale
+
4
*
aI2
*
aJ2
*
scale
)
*
expI
;
fexp5
=
(
aI2
*
aJ2_
5
*
r6
*
(
1.0
/
945
)
+
(
2.0
/
189
)
*
aI2
*
aJ2_
4
*
r5
+
aI2
*
aJ2_
3
*
r4
*
(
1.0
/
21
)
+
aI2
*
aJ2
_2
*
r3
*
(
1.0
/
9
)
+
aI2
*
aJ2
*
r2
*
(
1.0
/
9
)
-
(
4.0
/
945
)
*
aI2
*
aJ2_
6
*
r5
*
scale
-
(
4.0
/
63
)
*
aI2
*
aJ2_
5
*
r4
*
scale
-
(
4.0
/
9
)
*
aI2
*
aJ2_
4
*
r3
*
scale
-
(
16.0
/
9
)
*
aI2
*
aJ2_
3
*
r2
*
scale
-
4
*
aI2
*
aJ2_2
*
r
*
scale
-
4
*
aI2
*
aJ2
*
scale
)
*
expJ
+
(
aI2_
5
*
aJ2
*
r6
*
(
1.0
/
945
)
+
(
2.0
/
189
)
*
aI2_
4
*
aJ2
*
r5
+
aI2_
3
*
aJ
2
*
r4
*
(
1.0
/
21
)
+
aI2
_2
*
aJ2
*
r3
*
(
1.0
/
9
)
+
aI2
*
aJ2
*
r2
*
(
1.0
/
9
)
+
(
4.0
/
945
)
*
aI2_
6
*
aJ2
*
r5
*
scale
+
(
4.0
/
63
)
*
aI2_
5
*
aJ2
*
r4
*
scale
+
(
4.0
/
9
)
*
aI2_
4
*
aJ2
*
r3
*
scale
+
(
16.0
/
9
)
*
aI2_
3
*
aJ2
*
r2
*
scale
+
4
*
aI2_2
*
aJ2
*
r
*
scale
+
4
*
aI2
*
aJ2
*
scale
)
*
expI
;
fexp1
=
(
r2
-
(
4
*
a
J2
*
r
+
4
)
*
scale
)
*
aI2aJ2expJ
+
(
r2
+
(
4
*
aI2
*
r
+
4
)
*
scale
)
*
aI2aJ2expI
;
fexp2
=
(
r2
*
(
1.0
/
3
)
+
a
J
2
*
r3
*
(
1.0
/
3
)
-
(
(
4.0
/
3
)
*
aJ2_
2
*
r2
+
4
*
aJ2
*
r
+
4
)
*
scale
)
*
aI2aJ2expJ
+
(
r2
*
(
1.0
/
3
)
+
aI2
*
r3
*
(
1.0
/
3
)
+
(
(
4.0
/
3
)
*
aI2_
2
*
r2
+
4
*
aI2
*
r
+
4
)
*
scale
)
*
aI2aJ2expI
;
fexp3
=
(
aJ2_
2
*
r4
*
(
1.0
/
15
)
+
a
J
2
*
r3
*
(
1.0
/
5
)
+
r2
*
(
1.0
/
5
)
-
(
(
4.0
/
15
)
*
aJ2_
3
*
r3
+
(
8.0
/
5
)
*
aJ2_
2
*
r2
+
4
*
aJ2
*
r
+
4
)
*
scale
)
*
aI2aJ2expJ
+
(
aI2_2
*
r4
*
(
1.0
/
15
)
+
aI2
*
r3
*
(
1.0
/
5
)
+
r2
*
(
1.0
/
5
)
+
(
(
4.0
/
15
)
*
aI2_
3
*
r3
+
(
8.0
/
5
)
*
aI2_
2
*
r2
+
4
*
aI2
*
r
+
4
)
*
scale
)
*
aI2aJ2expI
;
fexp4
=
(
aJ2_
3
*
r5
*
(
1.0
/
105
)
+
(
2.0
/
35
)
*
aJ2_
2
*
r4
+
a
J
2
*
r3
*
(
1.0
/
7
)
+
r2
*
(
1.0
/
7
)
-
(
(
4.0
/
105
)
*
aJ2_
4
*
r4
+
(
8.0
/
21
)
*
aJ2_
3
*
r3
+
(
12.0
/
7
)
*
aJ2_
2
*
r2
+
4
*
aJ2
*
r
+
4
)
*
scale
)
*
aI2aJ2expJ
+
(
aI2_
3
*
r5
*
(
1.0
/
105
)
+
(
2.0
/
35
)
*
aI2_2
*
r4
+
aI2
*
r3
*
(
1.0
/
7
)
+
r2
*
(
1.0
/
7
)
+
(
(
4.0
/
105
)
*
aI2_
4
*
r4
+
(
8.0
/
21
)
*
aI2_
3
*
r3
+
(
12.0
/
7
)
*
aI2_
2
*
r2
+
4
*
aI2
*
r
+
4
)
*
scale
)
*
aI2aJ2expI
;
fexp5
=
(
aJ2_
4
*
r6
*
(
1.0
/
945
)
+
(
2.0
/
189
)
*
aJ2_
3
*
r5
+
aJ2_
2
*
r4
*
(
1.0
/
21
)
+
aJ2
*
r3
*
(
1.0
/
9
)
+
r2
*
(
1.0
/
9
)
-
(
(
4.0
/
945
)
*
aJ2_
5
*
r5
+
(
4.0
/
63
)
*
aJ2_
4
*
r4
+
(
4.0
/
9
)
*
aJ2_
3
*
r3
+
(
16.0
/
9
)
*
aJ2_
2
*
r2
+
4
*
aJ2
*
r
+
4
)
*
scale
)
*
aI2aJ2expJ
+
(
aI2_
4
*
r6
*
(
1.0
/
945
)
+
(
2.0
/
189
)
*
aI2_
3
*
r5
+
aI2_2
*
r4
*
(
1.0
/
21
)
+
aI2
*
r3
*
(
1.0
/
9
)
+
r2
*
(
1.0
/
9
)
+
(
(
4.0
/
945
)
*
aI2_
5
*
r5
+
(
4.0
/
63
)
*
aI2_
4
*
r4
+
(
4.0
/
9
)
*
aI2_
3
*
r3
+
(
16.0
/
9
)
*
aI2_
2
*
r2
+
4
*
aI2
*
r
+
4
)
*
scale
)
*
aI2aJ2expI
;
}
fexp
=
fexp
/
r
;
fexp1
=
fexp1
/
r3
;
...
...
plugins/amoeba/platforms/reference/tests/TestReferenceHippoNonbondedForce.cpp
View file @
b53c0f10
...
...
@@ -93,8 +93,8 @@ void checkForceEnergyConsistency(Context& context) {
for
(
int
i
=
0
;
i
<
numParticles
;
++
i
)
{
Vec3
p
=
state
.
getPositions
()[
i
];
Vec3
f
=
state
.
getForces
()[
i
];
positions2
[
i
]
=
Vec3
(
p
[
0
]
-
f
[
0
]
*
step
,
p
[
1
]
-
f
[
1
]
*
step
,
p
[
2
]
-
f
[
2
]
*
step
)
;
positions3
[
i
]
=
Vec3
(
p
[
0
]
+
f
[
0
]
*
step
,
p
[
1
]
+
f
[
1
]
*
step
,
p
[
2
]
+
f
[
2
]
*
step
)
;
positions2
[
i
]
=
p
-
f
*
step
;
positions3
[
i
]
=
p
+
f
*
step
;
}
context
.
setPositions
(
positions2
);
State
state2
=
context
.
getState
(
State
::
Energy
);
...
...
@@ -134,7 +134,7 @@ void testWaterDimer() {
for
(
int
i
=
0
;
i
<
system
.
getNumParticles
();
i
++
)
ASSERT_EQUAL_VEC
(
-
expectedForces
[
i
],
state
.
getForces
()[
i
],
1e-5
);
// Compare the
induced
dipoles to reference values computed with Tinker.
// Compare the
permanent
dipoles to reference values computed with Tinker.
vector
<
Vec3
>
expectedLabDipoles
=
{
Vec3
(
-
1.3999971343167967e-3
,
0.0
,
2.5377493339976591e-3
),
...
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