[gmx-users] How can I determine how Gromacs was compiled?

Szilárd Páll pall.szilard at gmail.com
Wed Apr 15 19:46:40 CEST 2015


With version 4.5 extracting the some of information you want is a bit
tricky. Note that starting with GROMACS 4.6 all you need is present in
the  "-version" output of any GROMACS tool including compiler
version(s), flags used, options enabled at compilation, etc.

With v4.5 this information is more sparse, but it still tells you a few things:

/mdrun -version 2>&1 | tail -n6
Program: programs/gromacs-4.5.7/bin/mdrun
Version:          VERSION 4.5.7-dev-20130419-e28dc81
GIT SHA1 hash:    e28dc810a0091e701ba35ac2bc2b917708703156
Precision:        single
Parallellization: thread_mpi
FFT Library:      fftw3

Your version string, if a release code was used to compile will not
contain the "-dev-DATE-HASH" suffix. This will also tell you what FFT
library was used (although not the version).

For the compiler, you can look at the .comment section of the ELF binary:
objdump -s --section .comment mdrun

mdrun:     file format elf64-x86-64

Contents of section .comment:
 0000 4743433a 20285562 756e7475 2f4c696e  GCC: (Ubuntu/Lin
 0010 61726f20 342e362e 332d3175 62756e74  aro 4.6.3-1ubunt
 0020 75352920 342e362e 3300               u5) 4.6.3.

If your binary is not dynamically linked against e.g. FFTW (case in
which you can find out which library is it linked against with ldd),
I'm not sure there is an easy way to figure out the FFTW version. You
can try to dig in the symbols with objdump/readelf of strings in the


On Wed, Apr 15, 2015 at 6:41 PM, Andrew DeYoung <adeyoung at andrew.cmu.edu> wrote:
> Hi,
> I'm running Gromacs 4.5.5.  Is there a way to determine how Gromacs was
> compiled on my system?  I would like to know whether the person who
> compiled Gromacs used gcc or icc (both compilers are available and were
> presumably available when the compilation occurred) and, if possible, what
> version of FFTW they used.  Is there a file or a command that has this
> information?
> Thank you so much!
> Andrew DeYoung
> Carnegie Mellon University
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