Re: [AMBER] AMBER16 parallelisation and fftw3 error

From: David A Case <>
Date: Fri, 6 Oct 2017 08:08:24 -0400

On Fri, Oct 06, 2017, Shirin Jamshidi wrote:
> I could go forward successfully as below, but finally
> I still couldn't run sander.MPI

?? I don't see any error messages in the rest of your email.

> ./configure -mpi -cuda -openmp gnu
> make install

Note: with the -cuda switch, you only make pmemd.cuda.MPI (which you will
probably never use.) This command will not build sander.MPI. Get rid
of the -cuda and -openmp flags, and run configure and make install again.


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Received on Fri Oct 06 2017 - 05:30:03 PDT
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