[gmx-users] Version problem

[Nizar Masbukhin]

try to find mdrun program by typing this command on terminal:
"which mdrun"
will show path of mdrun program where it located.
On Nov 6, 2014 4:01 PM, <satya at physics.iisc.ernet.in> wrote:

> Dear Dr. Carsten Kutzner,
>       I am unable to find the "gmx5/bin/GMXRC" in my machine,
> used 'locate' and 'find' to search the location.
> However I have source the following:
> source /usr/share/gromacs/shell-specific/GMXRC.bashrc
> Without this also mdrun is running. I am definitely missing something.
> Kindly help.
>
> With best regards,
>
> Satya
>
> > On 06 Nov 2014, at 07:15, satya at physics.iisc.ernet.in wrote:
> >
> >> Dear all,
> >> I am new to GROMACS, just finish installation of v5.0.2, started reading
> >> online manual, as instructed executed the command: mdrun -version and
> >> the
> >> printout pasted below.
> >>
> >> It is printing GROMACS version 4.6.5, however I have installed version
> >> 5.0.2. What is the problem?
> > Find the directory to where you have installed your GROMACS 5.0
> > executables
> > and then do
> >
> > source /path/to/gmx5/bin/GMXRC
> >
> > which mdrun
> >
> > should now give you the 5.0 mdrun
> >
> > Carsten
> >
> >>
> >> Regards,
> >> Satyabrata Das
> >>
> >> ======================================================================
> >> Program: mdrun
> >> Gromacs version:    VERSION 4.6.5
> >> Precision:          single
> >> Memory model:       64 bit
> >> MPI library:        thread_mpi
> >> OpenMP support:     enabled
> >> GPU support:        disabled
> >> invsqrt routine:    gmx_software_invsqrt(x)
> >> CPU acceleration:   SSE4.1
> >> FFT library:        fftw-3.3.3-sse2-avx
> >> Large file support: enabled
> >> RDTSCP usage:       enabled
> >> Built on:           Sun Dec 15 04:01:11 UTC 2013
> >> Built by:           buildd at panlong [CMAKE]
> >> Build OS/arch:      Linux 3.2.0-37-generic x86_64
> >> Build CPU vendor:   GenuineIntel
> >> Build CPU brand:    Intel(R) Xeon(R) CPU           E5620  @ 2.40GHz
> >> Build CPU family:   6   Model: 44   Stepping: 2
> >> Build CPU features: aes apic clfsh cmov cx8 cx16 htt lahf_lm mmx msr
> >> nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdtscp sse2 sse3
> >> sse4.1
> >> sse4.2 ssse3
> >> C compiler:         /usr/bin/x86_64-linux-gnu-gcc GNU gcc-4.8.real
> >> (Ubuntu/Linaro 4.8.2-10ubuntu1) 4.8.2
> >> C compiler flags:   -msse4.1    -Wextra -Wno-missing-field-initializers
> >> -Wno-sign-compare -Wall -Wno-unused -Wunused-value -Wno-unused-parameter
> >> -Wno-array-bounds -Wno-maybe-uninitialized -Wno-strict-overflow
> >> -fomit-frame-pointer -funroll-all-loops -fexcess-precision=fast  -O3
> >> -DNDEBUG
> >> satyabrata at satyabrata-desktop:~$
> >>
> >>
> >>
> >> --
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> >> believed to be clean.
> >>
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> >
> >
> > --
> > Dr. Carsten Kutzner
> > Max Planck Institute for Biophysical Chemistry
> > Theoretical and Computational Biophysics
> > Am Fassberg 11, 37077 Goettingen, Germany
> > Tel. +49-551-2012313, Fax: +49-551-2012302
> > http://www.mpibpc.mpg.de/grubmueller/kutzner
> > http://www.mpibpc.mpg.de/grubmueller/sppexa
> >
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>
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