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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
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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
+2
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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
...
@@ -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
.)
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
,
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
.
install
both
the
drivers
and
toolkit
.
4.
(
Optional
)
If
you
plan
to
use
the
CPU
platform
,
it
is
recommended
that
you
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
...
@@ -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
want
to
run
OpenMM
in
another
Terminal
window
,
you
must
type
the
above
command
in
the
new
window
.
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
:
7.
Verify
your
installation
by
typing
the
following
command
:
::
::
...
@@ -135,7 +126,7 @@ into a console window.
...
@@ -135,7 +126,7 @@ into a console window.
3.
(
Optional
)
If
you
want
to
run
OpenMM
on
a
GPU
,
install
CUDA
and
/
or
OpenCL
.
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
https
://
developer
.
nvidia
.
com
/
cuda
-
downloads
.
Be
sure
to
install
both
the
drivers
and
toolkit
.
OpenCL
is
included
with
the
CUDA
drivers
.
drivers
and
toolkit
.
OpenCL
is
included
with
the
CUDA
drivers
.
*
If
you
have
an
AMD
GPU
,
download
the
latest
version
of
the
Catalyst
driver
*
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
...
@@ -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
want
to
run
OpenMM
in
another
console
window
,
you
must
type
the
above
command
in
the
new
window
.
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
:
7.
Verify
your
installation
by
typing
the
following
command
:
::
::
...
@@ -199,10 +181,9 @@ Installing on Windows
...
@@ -199,10 +181,9 @@ Installing on Windows
*********************
*********************
1.
Download
the
pre
-
compiled
binary
of
OpenMM
for
Windows
,
then
double
click
the
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
.
zip
file
to
expand
it
.
Move
the
files
to
:
file
:`
C
:\\
Program
Files
\\
OpenMM
`.
Windows
,
use
:
file
:`
C
:\\
Program
Files
(
x86
)\\
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
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
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
window
will
indicate
the
version
you
have
,
as
well
as
whether
you
have
a
32
-
bit
...
@@ -216,7 +197,7 @@ and ignore it.)
...
@@ -216,7 +197,7 @@ and ignore it.)
4.
(
Optional
)
If
you
want
to
run
OpenMM
on
a
GPU
,
install
CUDA
and
/
or
OpenCL
.
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
https
://
developer
.
nvidia
.
com
/
cuda
-
downloads
.
Be
sure
to
install
both
the
drivers
and
toolkit
.
OpenCL
is
included
with
the
CUDA
drivers
.
drivers
and
toolkit
.
OpenCL
is
included
with
the
CUDA
drivers
.
*
If
you
have
an
AMD
GPU
,
download
the
latest
version
of
the
Catalyst
driver
*
If
you
have
an
AMD
GPU
,
download
the
latest
version
of
the
Catalyst
driver
...
@@ -225,9 +206,8 @@ and ignore it.)
...
@@ -225,9 +206,8 @@ and ignore it.)
5.
(
Optional
)
If
you
plan
to
use
the
CPU
platform
,
it
is
recommended
that
you
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
.
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
OpenMM
will
still
work
without
FFTW
,
but
the
performance
of
particle
mesh
Ewald
binary
is
32
-
bit
.
OpenMM
will
still
work
without
FFTW
,
but
the
performance
of
(
PME
)
will
be
much
worse
.
particle
mesh
Ewald
(
PME
)
will
be
much
worse
.
6.
Before
running
OpenMM
,
you
must
add
the
OpenMM
and
FFTW
libraries
to
your
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
PATH
environment
variable
.
You
may
also
need
to
add
the
Python
executable
to
...
@@ -266,7 +246,7 @@ your PATH.
...
@@ -266,7 +246,7 @@ your PATH.
If
you
installed
OpenMM
somewhere
other
than
the
default
location
,
you
must
also
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
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
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
:
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:
...
@@ -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
might
(
or
might
not
)
improve
performance
.
To
use
this
option
,
you
must
have
FFTW
(
single
precision
,
multithreaded
)
installed
,
and
your
CPU
must
support
SSE
FFTW
(
single
precision
,
multithreaded
)
installed
,
and
your
CPU
must
support
SSE
4.1
.
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
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
only
when
you
want
to
override
the
default
location
.
The
logic
used
to
pick
the
default
location
depends
on
the
operating
system
:
default
location
depends
on
the
operating
system
:
...
...
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