<font face="arial">Hi Team,<br><br>Thanks for your reply.<br><br>I had tried following method to install gromacs-4.0.7 -<br><span style="text-decoration: underline;"></span><br>$ module load intel_all/impi/default<br><br>$
./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<br><br>$ make<br>$ make install<br><br>Following the command to submit the job in queue:<br><br>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<br>
<br></font><font face="arial"><span style="text-decoration: underline;"></span></font><font face="arial"><br>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..<br><br>Thanks & Regards,</font><br><br><div class="gmail_quote">On Tue, May 3, 2011 at 2:40 PM, Saikat Banerjee <span dir="ltr"><<a href="mailto:banskt.saikat@gmail.com">banskt.saikat@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi,<br><br>Have you checked the error log? Please post the error log.<br><br>Have you configured GROMACS using --enable-mpi?<br>
<br>Thanks,<br>Saikat<br><br><div class="gmail_quote"><div><div></div><div class="h5">On Tue, May 3, 2011 at 2:35 PM, Bharati Singh <span dir="ltr"><<a href="mailto:bharati0307@gmail.com" target="_blank">bharati0307@gmail.com</a>></span> wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div><div></div><div class="h5"><font face="arial">Hi Team,<br><br>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) ,</font><font face="arial">when I submit the job for more than one processors in queue, it gets terminated immediately.Can you suggest me something about it, please<br>
<br>Thanks & Regards,</font><br clear="all"><br>-- <br>Bharati Singh<br>System Administrator<br>Centre for Computational Materials Science(CCMS)<br>Jawaharlal Nehru Centre for Advanced Scientific Research(JNCASR),<br>
Bangalore - 560 064 <br>
India.<br>mob. : 08970898515<br>Phone : +91 80 2208 2944 + Ext. 26 & 28<br>Fax : +91 80 2208 2906<br>Email : <a href="mailto:amit@jncasr.ac.in" target="_blank">bharati_singh@jncasr.ac.in</a><br><br><br><a href="http://www.jncasr.ac.in/ccms" target="_blank">http://www.jncasr.ac.in/ccms</a><br>
<a href="http://www.jncasr.ac.in/" target="_blank">http://www.jncasr.ac.in/</a><br>
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Saikat Banerjee<br>Integrated Ph.D student<br>Prof B. Bagchi's group<br>Room no. 210<br>Solid State and Structural Chemistry Unit (SSCU)<br>Indian Institute of Science<br>Bangalore-560012<br> <br> Ph: +91-80-22933305 (lab)<br>
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Centre for Computational Materials Science(CCMS)<br>Jawaharlal Nehru Centre for Advanced Scientific Research(JNCASR),<br>Bangalore - 560 064 <br>
India.<br>mob. : 08970898515<br>Phone : +91 80 2208 2944 + Ext. 26 & 28<br>Fax : +91 80 2208 2906<br>Email : <a href="mailto:amit@jncasr.ac.in" target="_blank">bharati_singh@jncasr.ac.in</a><br><br><br><a href="http://www.jncasr.ac.in/ccms" target="_blank">http://www.jncasr.ac.in/ccms</a><br>
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