[gmx-users] how to install the gromacs-4.5.5 with the gpu on the linux
2008dubo at gmail.com
Tue Oct 4 17:10:41 CEST 2011
i see the instructions on the web:
Download and unpack the binary package for the respective OS and
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:
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:
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,
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
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
E-mail: 2008dubo at gmail.com
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