[gmx-users] compilation of gromacs 2016.3 or 4 with C compiler flag -fdebug-prefix-map=/build/gromacs-GTZ9iZ/gromacs-2016.1=.

[Claire Loison]

Thank you James for your quick reply !

I indeed call the executable obtained by compiling the gromacs2016.3
files.  Calling with the explicit path give me the same results (see
below)

Since, as you,  I first suspected that I had some mixing between path
definitions, I reinstalled gromacs2016.3 separatedly once more, but
the problem remains.

Moreover, the error at the end of mdrun execution indicates me that
I do not use the version2016,1. 

In fact, when I compile and use the version 2016.1 with the very same
inputs, I have no errors, and the regression tests are all ok.
(This is why at the moment I use version 2016.1) 

 Claire
--------------------------------------------------------------------------------------
>> /home/cloison/Softwares/GROMACS2016/gromacs-2016.3/gromacs-2016.3/build_ilmfixe160/./bin/gmx
>> --version 

:-) GROMACS - gmx, 2016.1 (-:

                            GROMACS is written by:
     Emile Apol      Rossen Apostolov  Herman J.C. Berendsen    Par
                            Bjelkmar Aldert van Buuren   Rudi van
                            Drunen     Anton Feenstra    Gerrit
                            Groenhof Christoph Junghans   Anca
                            Hamuraru    Vincent Hindriksen Dimitrios
                            Karkoulis Peter Kasson        Jiri
                            Kraus      Carsten Kutzner      Per Larsson
                            Justin A. Lemkul   Magnus Lundborg   Pieter
                            Meulenhoff    Erik Marklund Teemu
                            Murtola       Szilard Pall       Sander
                            Pronk      Roland Schulz Alexey
                            Shvetsov     Michael Shirts     Alfons
                            Sijbers     Peter Tieleman Teemu
                            Virolainen  Christian Wennberg    Maarten
                            Wolf and the project leaders: Mark Abraham,
                            Berk Hess, Erik Lindahl, and David van der
                            Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2015, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx, version 2016.1
Executable:   /home/cloison/Softwares/GROMACS2016/gromacs-2016.3/gromacs-2016.3/build_ilmfixe160/./bin/gmx
Data prefix:  /home/cloison/Softwares/GROMACS2016
Working dir:  /home/cloison
Command line:
  gmx --version

GROMACS version:    2016.1
Precision:          single
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 32)
GPU support:        disabled
SIMD instructions:  SSE2
FFT library:        fftw-3.3.5-sse2-avx
RDTSCP usage:       disabled
TNG support:        enabled
Hwloc support:      hwloc-1.11.0
Tracing support:    disabled
Built on:           
Built by:           buildd at debian [CMAKE]
Build OS/arch:      Linux x86_64
Build CPU vendor:   AMD
Build CPU brand:    AMD Opteron 23xx (Gen 3 Class Opteron)
Build CPU family:   15   Model: 6   Stepping: 1
Build CPU features: apic clfsh cmov cx8 cx16 lahf misalignsse mmx msr
popcnt pse sse2 sse3 sse4a x2apic C compiler:         /usr/bin/cc GNU
6.2.0 C compiler flags:    -msse2   -g -O2
-fdebug-prefix-map=/build/gromacs-GTZ9iZ/gromacs-2016.1=.
-fstack-protector-strong -Wformat -Werror=format-security -Wdate-time
-D_FORTIFY_SOURCE=2   -O3 -DNDEBUG -funroll-all-loops
-fexcess-precision=fast C++ compiler:       /usr/bin/c++ GNU 6.2.0 C++
compiler flags:  -msse2   -g -O2
-fdebug-prefix-map=/build/gromacs-GTZ9iZ/gromacs-2016.1=.
-fstack-protector-strong -Wformat -Werror=format-security -Wdate-time
-D_FORTIFY_SOURCE=2  -std=c++0x   -O3 -DNDEBUG -funroll-all-loops
-fexcess-precision=fast