Re: [AMBER] error while installing AMBER for GPU

From: David A Case <>
Date: Mon, 12 Mar 2018 13:22:33 -0400

On Mon, Mar 12, 2018, malkeet singh Bahia wrote:
> I'm trying to install AMBER 14 below mentioned are the steps performed and
> errors. Please help to solve them.
> >./configure -cuda -mpi gnu

Wow: this is the most complex possible configure. And very few people
get much benefit from parallel GPU runs.

You shoud first configure with no -cuda or -parallel flags. Then (if
you need to), try -parallel or -cuda alone. Only once you are sure that
the cuda installation works should you try a combined MPI and CUDA
installation, and only if you think it will really help.

> /usr/local/bin/mpif90 -help
> Error: A license for FCompL could not be obtained
> Your license has expired.
> I presume, the error is due to some intel license issue. If I buy this
> license, will it assure the installation of AMBER package?

You are requesting gnu compilers, but then pointing to an mpif90 file
that looks like it is trying to use Intel compilers. You need to
install a version of MPI that uses the same compilers as for the serial
build. One way to do this is to cd to $AMBERHOME/AmberTools/src and run
the configure_mpich command (following its instructions). And be sure
that the mpif90 in your PATH is the not the intel one but the gnu one.

[You can also build with intel compilers, but that would require figuring
out the licensing issue. The speed benefit of Intel compilers vs. gnu ones
is relatively minor, so unless you know you will be running Amber many
hours every day, it may not be worth the hassle.]

....good luck....dac

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Received on Mon Mar 12 2018 - 10:30:02 PDT
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