Re: [AMBER] Install problems fftw for AMBER16

From: David A Case <>
Date: Wed, 27 Jun 2018 11:34:43 -0400

On Tue, Jun 26, 2018, Seibold, Steve Allan wrote:
> I am running on an ubuntu 16.04 system.
> I first installed mpich by:
> ./configure --prefix=/usr/local/mpich-3.1.4
> make -j8
> make install

Notice that you are putting mpich into /usr/local, which is not a
standard location. The "-mpi" flag of Amber's configure assumes that
needed mpi components will be in the user's path or a standard system

The *simplest* approach is to go the the "Installation" tab at, and follow the suggestion there, which is this:

   sudo apt-get install mpich libmpich-dev

> I saw "on-line" that this is a problem that might be solved by:
> cd $AMBERHOME/AmberTools/src
> ./configure_mpich gnu "

This is the "second simplest" solution. It keeps everything everything
related to MPI inside the AMBERHOME tree, so reduces the chance that you
would interfere with other MPI programs you might have on your machine.

> I then installed fftw3.3 by:
> sudo apt-get install fftw3.3

This is not needed, but should not hurt, either. The Amber installation
routines build FFTW from source.
> Error: FFTW configure returned 1
> FFTW configure failed! Check the fftw3_config.log file
> in the /usr/local/amber16/AmberTools/src directory.
> Configure failed due to the errors above!
> I checked into log file and found:
> "configure: error: could not find mpi library for --enable-mpi"..

This is because FFTW configuration (using sources in the AMBERHOME tree)
could not find the mpi libraries. Maybe someone on the list knows the
trick to get fftw's configure script to look in /usr/local, but one of
the two solutions listed above is what we recommend.

....hope this helps....dac

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Received on Wed Jun 27 2018 - 09:00:03 PDT
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