Hi,
GROMACS 5.1 is out, please don't install 5.1-rc1 any more. There's a little
bit of advice about using custom linear algebra libraries at
http://manual.gromacs.org/documentation/5.1/install-guide/index.html#linear-algebra-libraries
but
you don't need to bother with such libraries unless you
Hello Mark!
Thank you for your advice!
I'm now using Gromacs-5.1.
I've added -DGMX_BUILD_MDRUN_ONLY=ON on the previous cmake configuration.
Here's my cmake and error log now:
export TPREFIX=/home/ibm/softwares/gromacs/xlc/vsx/omp1/flagO0/
export flags1=-qnoinline -O0 -qsmp=omp
export
Hi,
Using -DGMX_FFT_LIBRARY=essl is not meaningful (per install guide), and
frankly it's a build-system bug if it doesn't give a fatal error :-) That's
likely the reason for the undefined symbols for the GROMACS wrapper
functions that call the underlying FFT library (and that the conditional
Helo guys!
I'm trying to compile Gromacs-5.1-rc1 with XLC 13.1.2 ESSL 5.3 and I'm
facing
an undefined reference error.
Here's what I got:
$ cd /home/ibm/crash/gromacs-agosto/2/gromacs-5.1-rc1/single/share/template
/usr/bin/cmake -E cmake_link_script CMakeFiles/template.dir/link.txt
--verbose=1
