[gmx-users] mdrun_mpi executable not found
justin.kat at mail.mcgill.ca
Wed Jan 26 18:53:17 CET 2011
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
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
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
No. See http://www.gromacs.org/Downloads/Installation_Instructions
*>* On Mon, Jan 24, 2011 at 8:08 PM, Justin A. Lemkul <jalemkul at
- 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
*>* > executable at this point?
*>* I see it now. When you configured with --enable-mpi, you didn't
*>* --program-suffix=_mpi, so the installation procedure over-wrote
*>* your existing
*>* (serial) mdrun with an MPI-enabled one simply called "mdrun." The
*>* 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 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
>* gmx-users mailing list gmx-users at gromacs.org <http://lists.gromacs.org/mailman/listinfo/gmx-users>
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