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Re: [ESPResSo-users] hermit


From: Jiajia Zhou
Subject: Re: [ESPResSo-users] hermit
Date: Wed, 14 Mar 2012 21:43:06 +0100

Thanks Axel. I didn't quite get the need to active one short-range
interaction and ELECTROSTATICS. I was using the default setting.
Aren't ELECTROSTATICS and LENNARD_JONES already in the
myconfig-default.h?

Before I had the trouble to link the libtcl*. With the help from HLRS,
I was able to finish the configure and make, and seems there are no
errors. The strange thing is that no Espresso binary is created after
the make. Could anyone help?

I used the following to configure
#! /bin/bash
export CC=cc
export CXX=CC
export LDFLAGS='-L$FFTW_ROOT
-L/univ_1/ws1/ws/hpcaespo-espresso-0/GNU/tcl8.5.11-build/lib -ldl'
export CPPFLAGS='-I$FFTW_INC'
export MPICC=cc
export MPIEXEC=aprun
./configure --with-mpi --with-mympiexec=aprun --with-tcl="tcl8.5 -ldl"

The output after ./configure and make are in the attached files.

Thanks a lot!
Jiajia


On Tue, Mar 13, 2012 at 3:32 PM, Axel Arnold
<address@hidden> wrote:
> On Monday 12 March 2012 17:42:42 Jiajia Zhou wrote:
>> Dear Espresso Users,
>>
>> Sorry for the spam. This email is intended for the users of HLRS Stuttgart.
>>
>> Did anyone successfully compile Espresso on the new Cray XE6 (Hermit)
>> machine?
>
> Hi,
>
> yes, a guest of our institute used it when it was still experimemtal. Espresso
> compiles with the standard settings (Cray parallel compiler, but I forgot its
> name). However, you need to active at least one short range interaction and
> ELECTROSTATICS, otherwise this results in empty structs which the Cray
> compiler does not allow.
>
> Many regards,
> Axel
>
> --
> JP Dr. Axel Arnold
> ICP, Universit├Ąt Stuttgart
> Pfaffenwaldring 27
> 70569 Stuttgart, Germany
> Email: address@hidden
> Tel: +49 711 685 67609
>

Attachment: configure.txt
Description: Text document

Attachment: make.txt
Description: Text document


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