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From: Brock Palen (brockp_at_[hidden])
Date: 2007-08-07 10:54:16


That would be right, this is my NAMD_2.6_Source/arch/Linux-amd64-
MPI.arch:

NAMD_ARCH = Linux-amd64
CHARMARCH = mpi-linux-amd64

CXX = mpiCC
#CXXOPTS = -O3 -m64 -fexpensive-optimizations -ffast-math
CXXOPTS = -fastsse -O3 -Minfo -fPIC
#CC = gcc
CC = mpicc
#COPTS = -O3 -m64 -fexpensive-optimizations -ffast-math
COPTS = -fastsse -O3 -Minfo -fPIC

You will also want to edit:

NAMD_2.6_Source/arch/Linux-amd64.fftw

If you want it

Brock Palen
Center for Advanced Computing
brockp_at_[hidden]
(734)936-1985

On Aug 7, 2007, at 10:43 AM, Rainer Keller wrote:

> Hello dear Brock and Graham,
> we have had NAMD on our clusters with Open MPI. look for any file
> conv-mach.sh; for the configuration mpi-linux, or in Your case
> mpi-linux-amd64 this contains the superfluous -lmpich.
>
> With best regards,
> Rainer
>
> On Tuesday 07 August 2007 04:11, Graham Jenkins wrote:
>> Brock Palen wrote:
>>> I have done work before to make namd and charm++ work with openMPI I
>>> dont remember what but it is doable. Something like removing -
>>> lmpich
>>> was enough i think, maybe a hack to use mpiCC and -fPIC (pgi
>>> compilers).
>>>
>>> I could look more if you want.
>>
>> --
>>
>> I'd really appreciate that Brock, thanks! Where would one remove
>> "-lmpich" from? I've had some difficulty finding it.
>>
>> It actually builds OK using:
>> ./build charm++ mpi-linux-amd64 ifort \
>> --basedir /opt/sw/openmpi-1.2.3-i
>>
>> But if barfs when you try to do: "try out a sample program like
>> tests/charm++/simplearrayhello"
>>
>> You can actually make the test compile by doing:
>> cd /opt/sw/openmpi-1.2.3-i/lib ; ln -s libmpi.so.0.0.0 libmpich.so
>> .. but I'm not sure that it's legit! :)
>
> --
> ----------------------------------------------------------------
> Dipl.-Inf. Rainer Keller http://www.hlrs.de/people/keller
> High Performance Computing Tel: ++49 (0)711-685 6 5858
> Center Stuttgart (HLRS) Fax: ++49 (0)711-685 6 5832
> POSTAL:Nobelstrasse 19 email: keller_at_[hidden]
> ACTUAL:Allmandring 30, R.O.030 AIM:rusraink
> 70550 Stuttgart
>
>