[gmx-users] Version problem

[satya at physics.iisc.ernet.in]

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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>
> --
> 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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