Re: [AMBER] mpi installation problem

From: Prabir Khatua <>
Date: Mon, 4 Feb 2019 22:36:12 +0530

Dear Sir,

Thank you very much for your reply. It is to be noted that the server where
I am trying to install amber has openmpi enabled mpi.
mpicc is located in
/opt/oscer/software/openmpi/1.10.3/intel/avx-shm-mxm/bin. I am loading this
module before configuring amber
with mpi. I am trying to install amber in the following $AMBERHOME directory
mpicc is in the $PATH as per my understanding. However, I am not sure
whether compiler used for serial version is same as that
of mpi version. Can you please tell me the command to check it. I tried to
check it by typing "mpicc -show". However, it showed that
this commad does not exist. I am sharing the log file. I really did not
understand the error from this log file. Please advice me to fix
this problem.

Thank you,


On Sat, Feb 2, 2019 at 10:38 PM David Case <> wrote:

> On Fri, Feb 01, 2019, Prabir Khatua wrote:
> >
> >I am experiencing a problem in installing Amber 14 with Amber15Tools with
> >mpi. Following is the error that I am getting while I was trying to
> >configure it with mpi
> >
> >Error: FFTW configure returned 1
> > FFTW configure failed! Check the fftw3_config.log file
> > in the /home/prabir/SOFTWARE/AMBER/AMBER14/amber14/AmberTools/src
> >directory.
> So: what was the result of looking at the log file described above?
> That will tell you what the problem is. Be sure that files like mpicc
> are in your $PATH, and that the compilers used match those you used of
> the serial installation--type "mpicc -show" to find this out.
> But this is all guesswork: look at the log file and see if that helps.
> If you still have problems, please let us know what is in that file.
> ...good luck....dac
> p.s. Amber14 is five years old, which is a long time in software terms.
> Consider upgrading to AmberTools18.
> _______________________________________________
> AMBER mailing list

*Prabir Khatua*
*Postdoctoral Research Associate*
*Department of Chemistry & Biochemistry*
*University of Oklahoma*
*Norman, Oklahoma 73019*
*U. S. A.*

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Received on Mon Feb 04 2019 - 09:30:02 PST
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