[gmx-users] mdrun_mpi executable not found

[Justin Kat]

Thank you, I have been to that page probably a good 100 times by now.

Was the 'No.' response with regards to my primary question? Or to the
one within the parentheses?

Suppose I remove my existing installation and reinstall, I am hoping
to figure out when/where exactly should I specify
--program-suffix=_mpi so as to not overwrite the pre-existing serial
mdrun as I have mistakenly done so with my current installation.


*./configure --enable-mpi --program-suffix=_mpi
**make mdrun
**make install-mdrun
**make links*

Lastly, if the above set of commands are incorrect, or will not carry
out what I intend (to build a separate mdrun_mpi executable apart from
the existing mdrun after a normal build), I am kindly requesting for a
suitable revision.



Thanks,
Justin


On 26/01/2011 8:50 AM, Justin Kat wrote:
>* Alright. So meaning I should have instead issued:
*>*
*>* ./configure --enable-mpi --program-suffix=_mpi


*>* make mdrun
*>* make install-mdrun
*>* make links
*>*
*>* to have installed an MPI-enabled executable called mdrun_mpi apart
*>* from the existing mdrun executable? (Would I also need to append the


*>* _mpi suffix when issuing the first two make and make install commands
*>* above?
*
No. See http://www.gromacs.org/Downloads/Installation_Instructions



Mark

>*
*>* Thanks,
*>* Justin
*>*
*>* On Mon, Jan 24, 2011 at 8:08 PM, Justin A. Lemkul <jalemkul at
vt.edu <http://lists.gromacs.org/mailman/listinfo/gmx-users>


*
- Show quoted text -
>* <mailto:jalemkul at vt.edu <http://lists.gromacs.org/mailman/listinfo/gmx-users>>> wrote:
*>*
*>*
*>*
*>*     Justin Kat wrote:

*>*     > Thank you for the reply!

*>*     >
*>*     > hmm mdrun_mpi does not appear in the list of executables in
*>*     > /usr/local/gromacs/bin (and well therefore not in /usr/local/bin).
*>*     >


*>*     > Which set of installation commands that I used should have
*>*     compiled the
*>*     > mdrun_mpi executable? And how should I go about getting the
*>*     mdrun_mpi


*>*     > executable at this point?
*>*     >
*>*
*>*     I see it now.  When you configured with --enable-mpi, you didn't
*>*     specify
*>*     --program-suffix=_mpi, so the installation procedure over-wrote


*>*     your existing
*>*     (serial) mdrun with an MPI-enabled one simply called "mdrun."  The
*>*     configure
*>*     output should have warned you about this.  You could, in theory,


*>*     simply re-name
*>*     your existing executable "mdrun_mpi" and then re-install a serial
*>*     mdrun, if you
*>*     need it.
*>*
*>*     -Justin


*>*
*>*     --
*>*     ========================================
*>*
*>*     Justin A. Lemkul
*>*     Ph.D. Candidate
*>*     ICTAS Doctoral Scholar


*>*     MILES-IGERT Trainee
*>*     Department of Biochemistry
*>*     Virginia Tech
*>*     Blacksburg, VA
*
>*     jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080


*
>*     http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
*>*
*>*     ========================================


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