Re: Compiling NAMD on stampede 2.

From: Giacomo Fiorin (
Date: Wed Jul 19 2017 - 20:14:30 CDT

Hi Chitrak, I would specify manually only one of the compilers, or neither
one if possible. The architecture mpi-linux-x86_64 should already take
care of calling mpicxx, and you should load the relevant environment module
set the MPI library and wrapper to the Intel version.

Also, check this from the NAMD release notes:

*MPI-based SMP builds have worse performance than verbs or ibverbs and are
not recommended, particularly for GPU-accelerated builds.*

So, stick to plain MPI if you must use SMP (for example because you want to
communicate more efficiently with the GPU), or otherwise skip MPI use the
IBverbs option for Charm++.


On Wed, Jul 19, 2017 at 6:47 PM, Chitrak Gupta <> wrote:

> Hi NAMD users
> I am trying to compile the latest nightly build version of NAMD on
> Stampede 2. For building charm 6.8 beta2 I used the following command that
> was recommended by the interactive session
> ./build charm++ mpi-linux-x86_64 iccstatic mpicxx smp -j16
> --with-production
> However, I am getting the following error:
> Error> Tried to specify two compilers: iccstatic and mpicxx
> How should I fix this?
> Best regards,
> Chitrak.

Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD

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