Re: [AMBER] General question

From: <hannes.loeffler.stfc.ac.uk>
Date: Mon, 4 Apr 2016 12:27:05 +0000

> I checked "fftw3_config.log" file. It is showing (last few lines)
>
>"checking for mpicc... no
>checking for hcc... no
>checking for mpcc... no
>checking for mpcc_r... no
>checking for mpxlc... no
>checking for cmpicc... no
>checking for MPI_Init... no
>checking for MPI_Init in -lmpi... no
>checking for MPI_Init in -lmpich... no
>configure: error: could not find mpi library for --enable-mpi"
>
>my system has mpi/openmpi-x86_64 installed in it.

FFTW's configure script can't find those libraries. Have they been installed in a non-standard location?

You could try configure's -nofftw3 flag after installing your own versions of fftw3 and fftw3_mpi libraries (I assume Fedora has those packages). But this will not build other components: as configure --help says but should build sander I believe.
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Received on Mon Apr 04 2016 - 05:30:04 PDT
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