Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
tsoc
openmm
Commits
f198f53f
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
Hide whitespace changes
Inline
Side-by-side
Showing
4 changed files
with
0 additions
and
8 deletions
+0
-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
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment