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

qian wang qq.wang630 at gmail.com
Mon Apr 13 23:30:58 CEST 2015

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

Now I have a problem of compiling. What I did is:

-DCMAKE_PREFIX_PATH=/usr/lib64 (this is the path of my extenal LAPACK
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.


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