[gmx-users] GMX-3.1.3 ../bin and ../lib

[Erik Lindahl]

Alan Wilter Sousa da Silva wrote:

>Hi,
>
>	To compile GMX-3.1.3 (with mpi, X, double precision etc.) was
>simple as it used to be.
>
>	My doubt is, since I'm compiling GMX with different options with
>respectively suffix, if I want to move the binary compiled files from
>../gmx-3.1.3/i686-pc-linux-gnu/bin (f. ex.:  mdrun, mdrun_d, mdrun_mpi,
>mdrun_mpi_d, grompp... etc) to /usr/local/bin, can I make just a simple
>link?  And what about files in ../gmx-3.1.3/i686-pc-linux-gnu/lib?
>Besides, I can understand the use of folders man/ and share/ but what
>about include/?
>
Hi,

It should work if you just make links of the binaries. If you use shared 
libraries (*.so files in lib) these need to be found at execution time. 
The path you installed to will be hardcoded in the binaries, but you can 
also move them to an arbitrary directory and include it in 
LD_LIBRARY_PATH. The static libraries (*.a in lib) and include files are 
only necessary if you want to compile your own utility programs and link 
with the Gromacs libraries.

The share/top directory contains a lot of data that is needed by many of 
the programs, but the code is quite intelligent about locating i 
automatically, so you can just let it stay where it is.

An alternative is to have a couple of different GMXRC files that source 
the correct GMXRC in one of the binary directories. This way you will 
get filename and options completion too.

Cheers,

Erik