[gmx-users] How to call an external LAPACK function in gromacs

Mark Abraham mark.j.abraham at gmail.com
Tue Apr 14 10:56:42 CEST 2015


When you ran cmake originally, what did it report about which LAPACK it
found and will use? (You may need to clean your build tree and start again
in order to find this out.) What is the linker command line now (e.g. make


On Mon, Apr 13, 2015 at 11:30 PM, qian wang <qq.wang630 at gmail.com> wrote:

> Dear All,
> I am a new user of gromacs 5.0. For my own purposes I made small changes in
> a gromacs source code where I called a function named "DPOTRF". This is a
> standard function in LAPACK library but not in the gromacs internal LAPACK
> library.
> Now I have a problem of compiling. What I did is:
> -DCMAKE_PREFIX_PATH=/usr/lib64 (this is the path of my extenal LAPACK
> library)
> this step is ok
> but next when I "make", the error I got is:
> Linking CXX executable ../../bin/template
> ../../lib/libgromacs.so.0.0.0: undefined reference to `dpotrf'
> collect2: error: ld returned 1 exit status
> make[2]: *** [bin/template] Error 1
> make[1]: *** [share/template/CMakeFiles/template.dir/all] Error 2
> Could anyone help me with this problem? Thanks a lot.
> Sincerely,
> Qian
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