[gmx-users] Problem Compiling mdrun parallel version for GROMACS 4.5.6

Agnivo Gosai agnivogromacs14 at gmail.com
Sat Sep 13 00:10:15 CEST 2014

Dr. Lemkul

Thanks for your valuable suggestion. I used make distclean and could
successfully install the serial version of GROMACS 4.5.6 in my university

After that I used "make distclean" again and proceeded with compiling the
parallel version of mdrun in a separate directory

However when I tried to install the parallel version using the following
command :-

*./configure --enable-mpi
--prefix=/home/agosai/GROMACS/gromacs-4.5.6-double-mpi --disable-float
--program-suffix=-4.5.6-double-mpi --with-fft=fftw3*

followed by

*make mdrun*

I get the below mentioned error message :-

4.5.6/src/mdlib/.libs/libmd_mpi_d.so: undefined reference to
undefined reference to `_intel_fast_memset'
undefined reference to `_intel_fast_memcpy'
undefined reference to `__svml_sincos2'
collect2: ld returned 1 exit status
make[1]: *** [mdrun] Error 1
make[1]: Leaving directory `/home/agosai/GROMACS/gromacs-4.5.6/src/kernel'

Kindly advise on any further corrections for installing the parallel
version. I have checked the official GROMACS site suggested in your last
reply but could not find the mistake in my approach.

Best Regards

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