[gmx-users] mdrun_mpi executable not found

[Justin A. Lemkul]

Justin Kat wrote:
> 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?
> 

The "no" was in response to the parenthetical.  The "make" command does not take 
an argument like --program-suffix=_mpi; it is specific to the configure script. 
  See ./configure --help for a complete list.

> 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.
> 

Those commands are correct.  I will work on clarifying the online help information.

-Justin

> 
> 
> 
> 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>
> 
> 
> 
> />/ <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> <http://vt.edu <http://vt.edu/>> | (540) 231-9080
> 
> 
> 
> />/     http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin />/ />/
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-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================