Commit 1c2c1700 authored by peastman's avatar peastman
Browse files

Updates to documentation for 6.3

parent 508dab43
...@@ -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:
:: ::
......
...@@ -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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