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tsoc
openmm
Commits
f9148a09
Commit
f9148a09
authored
Jun 12, 2015
by
peastman
Browse files
Merge pull request #961 from peastman/docs
Updates to documentation for 6.3
parents
1d6f8b1e
1c2c1700
Changes
2
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docs-source/usersguide/application.rst
docs-source/usersguide/application.rst
+8
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docs-source/usersguide/library.rst
docs-source/usersguide/library.rst
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docs-source/usersguide/application.rst
View file @
f9148a09
...
...
@@ -61,7 +61,7 @@ and tell it to install the command line tools. With Xcode 4.2 and earlier, the
command
line
tools
are
automatically
installed
when
you
install
Xcode
.)
3.
(
Optional
)
If
you
have
an
Nvidia
GPU
and
want
to
use
the
CUDA
platform
,
download
CUDA
6.5
from
https
://
developer
.
nvidia
.
com
/
cuda
-
downloads
.
Be
sure
to
download
CUDA
7.0
from
https
://
developer
.
nvidia
.
com
/
cuda
-
downloads
.
Be
sure
to
install
both
the
drivers
and
toolkit
.
4.
(
Optional
)
If
you
plan
to
use
the
CPU
platform
,
it
is
recommended
that
you
...
...
@@ -96,15 +96,6 @@ This will affect only the particular Terminal window you type it into. If you
want
to
run
OpenMM
in
another
Terminal
window
,
you
must
type
the
above
command
in
the
new
window
.
If
you
plan
to
use
the
CUDA
platform
,
OpenMM
also
needs
to
locate
the
CUDA
kernel
compiler
(:
program
:`
nvcc
`).
By
default
it
looks
for
it
in
the
location
:
file
:`/
usr
/
local
/
cuda
/
bin
/
nvcc
`.
If
you
have
installed
the
CUDA
toolkit
in
a
different
location
,
you
can
set
:
envvar
:`
OPENMM_CUDA_COMPILER
`
to
tell
OpenMM
where
to
find
it
.
For
example
,
::
export
OPENMM_CUDA_COMPILER
=/
opt
/
CUDA
/
cuda
-
6.0
/
bin
/
nvcc
7.
Verify
your
installation
by
typing
the
following
command
:
::
...
...
@@ -135,7 +126,7 @@ into a console window.
3.
(
Optional
)
If
you
want
to
run
OpenMM
on
a
GPU
,
install
CUDA
and
/
or
OpenCL
.
*
If
you
have
an
Nvidia
GPU
,
download
CUDA
6.5
from
*
If
you
have
an
Nvidia
GPU
,
download
CUDA
7.0
from
https
://
developer
.
nvidia
.
com
/
cuda
-
downloads
.
Be
sure
to
install
both
the
drivers
and
toolkit
.
OpenCL
is
included
with
the
CUDA
drivers
.
*
If
you
have
an
AMD
GPU
,
download
the
latest
version
of
the
Catalyst
driver
...
...
@@ -175,15 +166,6 @@ This will affect only the particular console window you type it into. If you
want
to
run
OpenMM
in
another
console
window
,
you
must
type
the
above
command
in
the
new
window
.
If
you
plan
to
use
the
CUDA
platform
,
OpenMM
also
needs
to
locate
the
CUDA
kernel
compiler
(:
program
:`
nvcc
`).
By
default
it
looks
for
it
in
the
location
:
file
:`/
usr
/
local
/
cuda
/
bin
/
nvcc
`.
If
you
have
installed
the
CUDA
toolkit
in
a
different
location
,
you
can
set
:
envvar
:`
OPENMM_CUDA_COMPILER
`
to
tell
OpenMM
where
to
find
it
.
For
example
,
::
export
OPENMM_CUDA_COMPILER
=/
opt
/
CUDA
/
cuda
-
6.0
/
bin
/
nvcc
7.
Verify
your
installation
by
typing
the
following
command
:
::
...
...
@@ -199,10 +181,9 @@ Installing on Windows
*********************
1.
Download
the
pre
-
compiled
binary
of
OpenMM
for
Windows
,
then
double
click
the
.
zip
file
to
expand
it
.
Move
the
files
to
:
file
:`
C
:\\
Program
Files
\\
OpenMM
`.
(
On
64
bit
Windows
,
use
:
file
:`
C
:\\
Program
Files
(
x86
)\\
OpenMM
`).
.
zip
file
to
expand
it
.
Move
the
files
to
:
file
:`
C
:\\
Program
Files
\\
OpenMM
`.
2.
Make
sure
you
have
the
32
-
bit
version
of
Python
3.3
(
other
versions
will
not
2.
Make
sure
you
have
the
64
-
bit
version
of
Python
3.3
or
3.4
(
other
versions
will
not
work
)
installed
on
your
computer
.
To
do
this
,
launch
the
Python
program
(
either
the
command
line
version
or
the
GUI
version
).
The
first
line
in
the
Python
window
will
indicate
the
version
you
have
,
as
well
as
whether
you
have
a
32
-
bit
...
...
@@ -216,7 +197,7 @@ and ignore it.)
4.
(
Optional
)
If
you
want
to
run
OpenMM
on
a
GPU
,
install
CUDA
and
/
or
OpenCL
.
*
If
you
have
an
Nvidia
GPU
,
download
CUDA
6.5
from
*
If
you
have
an
Nvidia
GPU
,
download
CUDA
7.0
from
https
://
developer
.
nvidia
.
com
/
cuda
-
downloads
.
Be
sure
to
install
both
the
drivers
and
toolkit
.
OpenCL
is
included
with
the
CUDA
drivers
.
*
If
you
have
an
AMD
GPU
,
download
the
latest
version
of
the
Catalyst
driver
...
...
@@ -225,9 +206,8 @@ and ignore it.)
5.
(
Optional
)
If
you
plan
to
use
the
CPU
platform
,
it
is
recommended
that
you
install
FFTW
.
Precompiled
binaries
are
available
from
http
://
www
.
fftw
.
org
.
Even
on
64
-
bit
machines
you
should
use
the
32
-
bit
version
since
the
OpenMM
binary
is
32
-
bit
.
OpenMM
will
still
work
without
FFTW
,
but
the
performance
of
particle
mesh
Ewald
(
PME
)
will
be
much
worse
.
OpenMM
will
still
work
without
FFTW
,
but
the
performance
of
particle
mesh
Ewald
(
PME
)
will
be
much
worse
.
6.
Before
running
OpenMM
,
you
must
add
the
OpenMM
and
FFTW
libraries
to
your
PATH
environment
variable
.
You
may
also
need
to
add
the
Python
executable
to
...
...
@@ -266,7 +246,7 @@ your PATH.
If
you
installed
OpenMM
somewhere
other
than
the
default
location
,
you
must
also
set
:
envvar
:`
OPENMM_PLUGIN_DIR
`
to
point
to
the
plugins
directory
.
If
this
variable
is
not
set
,
it
will
assume
plugins
are
in
the
default
location
(:
file
:`
C
:\\
Program
Files
\\
OpenMM
\\
lib
\\
plugins
`
or
:
file
:`
C
:\\
Program
Files
(
x86
)\\
OpenMM
\\
lib
\\
plugins
`
).
Files
\\
OpenMM
\\
lib
\\
plugins
`).
7.
Verify
your
installation
by
typing
the
following
command
:
::
...
...
docs-source/usersguide/library.rst
View file @
f9148a09
...
...
@@ -1850,7 +1850,8 @@ The CUDA Platform recognizes the following Platform-specific properties:
might
(
or
might
not
)
improve
performance
.
To
use
this
option
,
you
must
have
FFTW
(
single
precision
,
multithreaded
)
installed
,
and
your
CPU
must
support
SSE
4.1
.
*
CudaCompiler
:
This
specifies
the
path
to
the
CUDA
kernel
compiler
.
If
you
do
*
CudaCompiler
:
This
specifies
the
path
to
the
CUDA
kernel
compiler
.
Versions
of
CUDA
before
7.0
require
a
separate
compiler
executable
.
If
you
do
not
specify
this
,
OpenMM
will
try
to
locate
the
compiler
itself
.
Specify
this
only
when
you
want
to
override
the
default
location
.
The
logic
used
to
pick
the
default
location
depends
on
the
operating
system
:
...
...
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