On 3/05/2011 7:37 PM, Bharati Singh wrote:
Hi Team,
Thanks for your reply.
I had tried following method to install gromacs-4.0.7 -
$ module load intel_all/impi/default
$ ./configure --enable-mpi --with-fft=fftw2
LDFLAGS="-L/sfs1/lib/sfftw-2.1.5/lib/"
CPPFLAGS="-I/sfs1/lib/sfftw-2.1.5/include" LIBS="-lsfftw" F77=mpif77
--prefix=/sfs3/home/bharati/gromacs
$ make
$ make install
Following the command to submit the job in queue:
bsub -q normal4c -n 4 mpirun -srun
/sfs3/home/bharati/gromacs/bin/mdrun -pd -v -s Ag6A12_equil.tpr -o
Ag6A12_equil.trr -c Ag6A12_equil.gro -e Ag6A12_equil.edr -g
Ag6A12_equil.log
When I submit the job for more than one processors in queue, it gets
terminated immediately without error. It is not creating any file etc..
That set of commands should create mdrun_mpi. Why are you not using it?
If this mdrun really is the one produced by the above configuration, the
symptoms suggest some kind of (dynamic) linking problem, but we have no
way to be more specific. It's not GROMACS-related.
Mark
Thanks & Regards,
On Tue, May 3, 2011 at 2:40 PM, Saikat Banerjee
<[email protected] <mailto:[email protected]>> wrote:
Hi,
Have you checked the error log? Please post the error log.
Have you configured GROMACS using --enable-mpi?
Thanks,
Saikat
On Tue, May 3, 2011 at 2:35 PM, Bharati Singh
<[email protected] <mailto:[email protected]>> wrote:
Hi Team,
I have LSF in my cluster ,I have installed gromacs-4.0.7 on
Sampige. It is working fine as a serial(on 1 processor) ,when
I submit the job for more than one processors in queue, it
gets terminated immediately.Can you suggest me something about
it, please
Thanks & Regards,
--
Bharati Singh
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Bharati Singh
System Administrator
Centre for Computational Materials Science(CCMS)
Jawaharlal Nehru Centre for Advanced Scientific Research(JNCASR),
Bangalore - 560 064
India.
mob. : 08970898515
Phone : +91 80 2208 2944 + Ext. 26 & 28
Fax : +91 80 2208 2906
Email : [email protected] <mailto:[email protected]>
http://www.jncasr.ac.in/ccms
http://www.jncasr.ac.in/
--
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http://lists.gromacs.org/mailman/listinfo/gmx-users
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