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tsoc
openmm
Commits
d2453d1b
Commit
d2453d1b
authored
Oct 27, 2015
by
peastman
Browse files
Increased a tolerance that was too small on some devices in single precision mode
parent
61ab8cb4
Changes
1
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1 changed file
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1 deletion
+2
-1
tests/TestLocalEnergyMinimizer.h
tests/TestLocalEnergyMinimizer.h
+2
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tests/TestLocalEnergyMinimizer.h
View file @
d2453d1b
...
@@ -78,7 +78,7 @@ void testLargeSystem() {
...
@@ -78,7 +78,7 @@ void testLargeSystem() {
const
int
numParticles
=
numMolecules
*
2
;
const
int
numParticles
=
numMolecules
*
2
;
const
double
cutoff
=
2.0
;
const
double
cutoff
=
2.0
;
const
double
boxSize
=
4.0
;
const
double
boxSize
=
4.0
;
const
double
tolerance
=
1
0
;
const
double
tolerance
=
1
5
;
System
system
;
System
system
;
system
.
setDefaultPeriodicBoxVectors
(
Vec3
(
boxSize
,
0
,
0
),
Vec3
(
0
,
boxSize
,
0
),
Vec3
(
0
,
0
,
boxSize
));
system
.
setDefaultPeriodicBoxVectors
(
Vec3
(
boxSize
,
0
,
0
),
Vec3
(
0
,
boxSize
,
0
),
Vec3
(
0
,
0
,
boxSize
));
NonbondedForce
*
nonbonded
=
new
NonbondedForce
();
NonbondedForce
*
nonbonded
=
new
NonbondedForce
();
...
@@ -127,6 +127,7 @@ void testLargeSystem() {
...
@@ -127,6 +127,7 @@ void testLargeSystem() {
forceNorm
+=
f
.
dot
(
f
);
forceNorm
+=
f
.
dot
(
f
);
}
}
forceNorm
=
sqrt
(
forceNorm
/
(
5
*
numMolecules
));
forceNorm
=
sqrt
(
forceNorm
/
(
5
*
numMolecules
));
cout
<<
forceNorm
<<
" "
<<
2
*
tolerance
<<
endl
;
ASSERT
(
forceNorm
<
2
*
tolerance
);
ASSERT
(
forceNorm
<
2
*
tolerance
);
}
}
...
...
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