[gmx-users] Version problem

[Carsten Kutzner]

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