On 5/10/2011 2:10 AM, 杜波 wrote:
i see the instructions on the web:
Installing
Download and unpack the binary package for the respective OS and
You are instructed to get a binary package. However, above this text is
an updated set of instructions that declares the binary packages are
deprecated. Whoever did the update to this page expected you to read all
of the text, unfortunately.
architecture. Copy the content of the package to your normal Gromacs
installation directory (or to a custom location). Note that the
distributed Gromacs-GPU packages do not contain the entire set of
tools and utilities included in a full Gromacs installation.
Therefore, it is recommended to have a ≥v4.5 standard Gromacs
installation along the GPU accelerated one.
Add the openmm/lib directory to your library path, e.g. in bash:
export LD_LIBRARY_PATH=path_to_gromacs/openmm/lib:$LD_LIBRARY_PATH
If there are other OpenMM versions installed, make sure that the
supplied libraries have preference when running mdrun-gpu. Also, make
sure that the CUDA libraries installed match the version of CUDA with
which Gromacs-GPU is compiled.
Set the OPENMM_PLUGIN_DIR environment variable to contain the path to
the openmm/lib/plugins directory, e.g. in bash:
export OPENMM_PLUGIN_DIR=path_to_gromacs/openmm/lib/plugins
At this point, running the command path_to_gromacs/bin/mdrun-gpu -h
should display the standard mdrun help which means that the binary
runs and all the necessary libraries are accessible.
and download the gromacs-4.5.5.tar.gz on the http://www.gromacs.org/Downloads,
This is a package of source code. If you read further on the page, there
are instructions for building from the source code. You will need to
consult the regular install-from-source instructions also.
Mark
and then unpack it, but i not find the file openmm!
how can i do, if i want to install gromacs-4.5.5 with the gpu on the
linux ?thanks!
Bo Du
Department of Polymer Science and Engineering,
School of Chemical Engineering and technology,
Tianjin University, Weijin Road 92, Nankai District 300072,
Tianjin City P. R. China
Tel/Fax: +86-22-27404303
E-mail: [email protected]
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