[gmx-users] Version problem

[Chandan Choudhury]

Dear Satya,

GMXRC is present in the installation directory. You need to find where you
have installed the gromacs 5.0.2.
Then locate the bin directory. GMXRC is generally present there.

Chandan

On Thu, Nov 6, 2014 at 2:00 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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> >> dangerous content by MailScanner, and is
> >> 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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> >
> >
>
>
>
> --
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> dangerous content by MailScanner, and is
> believed to be clean.
>
> --
> Gromacs Users mailing list
>
> * Please search the archive at
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> posting!
>
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>
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>



-- 

--
Chandan Kumar Choudhury
National Chemical Laboratory, Pune
India

*"All work and no play makes Jack a dull boy...”*