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tsoc
openmm
Commits
f198f53f
"wrappers/vscode:/vscode.git/clone" did not exist on "064cee2fb0dd5108badcdfd2791f0fb50d32c0d3"
Commit
f198f53f
authored
Sep 27, 2011
by
Peter Eastman
Browse files
Removed obsolete comments about energy not being computed on the GPU
parent
c9d448c6
Changes
4
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4 changed files
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8 deletions
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-8
examples/HelloSodiumChloride.cpp
examples/HelloSodiumChloride.cpp
+0
-2
examples/HelloSodiumChlorideInC.c
examples/HelloSodiumChlorideInC.c
+0
-2
examples/HelloSodiumChlorideInFortran.f90
examples/HelloSodiumChlorideInFortran.f90
+0
-3
examples/HelloWaterBox.cpp
examples/HelloWaterBox.cpp
+0
-1
No files found.
examples/HelloSodiumChloride.cpp
View file @
f198f53f
...
@@ -32,8 +32,6 @@ static const double StepSizeInFs = 2; // integration step size (fs)
...
@@ -32,8 +32,6 @@ static const double StepSizeInFs = 2; // integration step size (fs)
static
const
double
ReportIntervalInFs
=
50
;
// how often to issue PDB frame (fs)
static
const
double
ReportIntervalInFs
=
50
;
// how often to issue PDB frame (fs)
static
const
double
SimulationTimeInPs
=
100
;
// total simulation time (ps)
static
const
double
SimulationTimeInPs
=
100
;
// total simulation time (ps)
// Currently energy calculation is not available in the GPU kernels so asking
// for it requires slow Reference Platform computation at reporting intervals.
static
const
bool
WantEnergy
=
true
;
static
const
bool
WantEnergy
=
true
;
...
...
examples/HelloSodiumChlorideInC.c
View file @
f198f53f
...
@@ -32,8 +32,6 @@ static const double StepSizeInFs = 2; /*integration step size (fs)
...
@@ -32,8 +32,6 @@ static const double StepSizeInFs = 2; /*integration step size (fs)
static
const
double
ReportIntervalInFs
=
50
;
/*how often for PDB frame (fs)*/
static
const
double
ReportIntervalInFs
=
50
;
/*how often for PDB frame (fs)*/
static
const
double
SimulationTimeInPs
=
100
;
/*total simulation time (ps) */
static
const
double
SimulationTimeInPs
=
100
;
/*total simulation time (ps) */
/* Currently energy calculation is not available in the GPU kernels so asking
for it requires slow Reference Platform computation at reporting intervals. */
static
const
int
WantEnergy
=
1
;
static
const
int
WantEnergy
=
1
;
...
...
examples/HelloSodiumChlorideInFortran.f90
View file @
f198f53f
...
@@ -38,9 +38,6 @@ MODULE MyAtomInfo
...
@@ -38,9 +38,6 @@ MODULE MyAtomInfo
parameter
(
ReportIntervalInFs
=
50
)
!how often for PDB frame (fs)
parameter
(
ReportIntervalInFs
=
50
)
!how often for PDB frame (fs)
parameter
(
SimulationTimeInPs
=
100
)
!total simulation time (ps)
parameter
(
SimulationTimeInPs
=
100
)
!total simulation time (ps)
! Currently energy calculation is not available in the GPU kernels so
! asking for it requires slow Reference Platform computation at
! reporting intervals. If you have a big system you'll want this off.
logical
,
parameter
::
WantEnergy
=
.true.
logical
,
parameter
::
WantEnergy
=
.true.
! Atom and force field information
! Atom and force field information
...
...
examples/HelloWaterBox.cpp
View file @
f198f53f
...
@@ -355,7 +355,6 @@ static void
...
@@ -355,7 +355,6 @@ static void
myGetOpenMMState
(
MyOpenMMData
*
omm
,
double
&
timeInPs
,
myGetOpenMMState
(
MyOpenMMData
*
omm
,
double
&
timeInPs
,
std
::
vector
<
double
>&
atomPositionsInAng
)
std
::
vector
<
double
>&
atomPositionsInAng
)
{
{
// We don't calculate energy in this example because it would take most of the time
const
OpenMM
::
State
state
=
omm
->
context
->
getState
(
OpenMM
::
State
::
Positions
,
true
);
const
OpenMM
::
State
state
=
omm
->
context
->
getState
(
OpenMM
::
State
::
Positions
,
true
);
timeInPs
=
state
.
getTime
();
// OpenMM time is in ps already
timeInPs
=
state
.
getTime
();
// OpenMM time is in ps already
...
...
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