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, sa...@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@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@satyabrata-desktop:~$ >> >> >> >> -- >> This message has been scanned for viruses and >> dangerous content by MailScanner, and is >> believed to be clean. >> >> -- >> Gromacs Users mailing list >> >> * Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before >> posting! >> >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> >> * For (un)subscribe requests visit >> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or >> send a mail to gmx-users-requ...@gromacs.org. > > > -- > 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 > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send > a mail to gmx-users-requ...@gromacs.org. > > -- > This message has been scanned for viruses and > dangerous content by MailScanner, and is > believed to be clean. > > -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.