[gmx-users] GROMACS with MPICH on Sun Cluster

[Alok]

I tried mpirun mdrun_mpi -h but I got same error message

[0] MPI Abort by user Aborting program !
[0] Aborting program!
p0_29243:  p4_error: : 0

Thanks for your kind attention.

Regards,
Alok


----- Original Message ----- 
From: "David van der Spoel" <spoel at xray.bmc.uu.se>
To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
Sent: Thursday, June 08, 2006 8:14 PM
Subject: Re: [gmx-users] GROMACS with MPICH on Sun Cluster


> Alok wrote:
>> Hi,
>>
>>  I am trying to run GROMACS in parallel on a SUN Cluster with MPICH. I 
>> had installed FFTW 2.1.5 and Gromacs 3.2.1 without any error massage, but 
>> when i tried to use mdrun_mpi (or even mdrun_mpi -h) I got the following 
>> error message.
> how about
>
> mpirun mdrun -h
>
>>
>>
>> ######################################################################################## 
>> [0] MPI Abort by user Aborting program !
>>
>> [0] Aborting program!
>>
>> p0_1870:  p4_error: : 0
>>
>> ######################################################################################## 
>> I followed the follwing procedure for installing FFTW 2.1.5 and GROMACS 
>> 3.2.1.
>>
>> First of all I set the PATH for MPICH  files in my .profile file.
>> PATH=/opt/mpichdefault-1.2.6/bin:$PATH
>> PATH=/opt/mpichdefault-1.2.6/lib:$PATH
>> PATH=/opt/mpichdefault-1.2.6/include:$PATH
>>
>> ########################################### FFTW 2.1.5 
>> #########################################
>> export MPICC=mpicc
>>
>> export LIBS="-lmpich -lfmpich -lpmpich"
>>
>> export MPILIBS="-L/opt/mpichdefault-1.2.6/lib"
>>
>> export CPPFLAGS="-I/opt/mpichdefault-1.2.6/include"
>>
>> export LDFLAGS="-L/opt/mpichdefault-1.2.6/lib"
>>
>> ./configure --enable-float --prefix=/users/bsbe/phd/alokjain/install/fftw 
>>  --enable-mpi
>> make
>> make install
>>
>> ################################################################################################# 
>> ########################################## GROMACS 3.2.1 
>> ########################################
>>
>> export 
>> LDFLAGS="-L/opt/mpichdefault-1.2.6/lib -L/users/bsbe/phd/alokjain/install/fftw/lib"
>>
>> export 
>> CPPFLAGS="-I/opt/mpichdefault-1.2.6/include -I/users/bsbe/phd/alokjain/install/fftw/include"
>>
>> ./configure --enable-mpi --prefix=/users/bsbe/phd/alokjain/install/gromacs 
>>  --program-suffix=_mpi
>> make
>>
>> make install
>>
>> ################################################################################################# 
>> Any ideas regarding what is going wrong?
>>
>> Please let me know if you need more information...
>>
>> Thank you very much in advance,
>>
>> regards,
>> Alok jain
>>
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>
> -- 
> David.
> ________________________________________________________________________
> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596,  75124 Uppsala, Sweden
> phone: 46 18 471 4205 fax: 46 18 511 755
> spoel at xray.bmc.uu.se spoel at gromacs.org   http://folding.bmc.uu.se
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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