Re: [AMBER] parallelization of paramfit in ambertools12

From: Robin Betz <>
Date: Mon, 16 Apr 2012 15:13:05 -0700

Hi Francesco,

You need to re-run the configure script in $AMBERHOME with the -openmp
$AMBERHOME/configure -openmp gnu (or intel if you are using those

To only recompile paramfit with the openmp, go to
and run make install
Paramfit's header message will have a line saying something like:

                                Execution started at:
| Mon Apr 16 15:11:56 2012
| Running OpenMP version of code using 2 processors

if it has been compiled correctly with OpenMP support.

Hope this helps,

Robin Betz

On Mon, Apr 16, 2012 at 12:47 AM, Francesco Pietra <>wrote:

> Hello:
> I have installed without errors (after commenting out line 450 of
> "configure2" as Prof Case suggested)
> serial-ambertools12/serial-amber10 in Debian amd64 in a game machine
> with six CPU's and two GTX-580 cards. I would be much interested in
> having "paramfit" parallelized. I have an installation of OpenMPI.
> It is not clear to me when and where "Enable this by adding the
> -openmp option to configure and rebuilding paramfit" should be done. I
> can imagine on this particular code within ambertools12,nonetheless a
> bit of guideline would be helpful.
> Thanks
> francesco pietra
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Received on Mon Apr 16 2012 - 15:30:02 PDT
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