[gmx-users] installating GROMACS on windows 7 64 bit system

[Mark Abraham]

On Thu, Apr 4, 2013 at 7:57 AM, imsharmanitin <k.nitin.sharma at gmail.com>wrote:

> i followed the following steps to install gromacs :
>
> 1. Download cygwin from http://www.cygwin.com/ .Installed packages
> including
> "gdb", "make" and "tcsh"
> NOTE : i was not able to find package "gdn"
>
> 2. Downloaded GROMACS (gromacs-4.0.7) source code.
>
> 3. Downloaded fftw-3.2.1.tar.gz
>
> 4. Extracted to C:\fftw-3.2.1
>
> 5. start cygwin and change the directory to your FFTW folder: cd
> c:\fftw-3.2.1
>
> 6. ./configure --enable-threads --enable-sse --enable-float
>
> 7. make
>
> 8. make install
>
> 9. make distclean
>
> 10. Extracted gromacs to C:\gromacs-4.0.7 and in the cygwin console,
> changed
> directory to the gromacs folder: cd C:\gromacs-4.0.7
>
> 11.  ./configure --enable-shared LDFLAGS='-L/usr/local/lib'
>
> 12.  make
>
> 13. make install
>
> 14. make links
>
> 15. make clean
>
> 16. i downloaded the test set gmxtest-4.0.4 and extracted it to C:\gmxtest
>

That's not a valid test of anything, unfortunately, per
http://www.gromacs.org/Downloads/Test-Set. If you want a testable
installation, you need at least GROMACS 4.5.something, and 4.6 makes
testing available through the build mechanism.

Mark


> 17. in the cygwin console, changed directory to the gmxtest folder: cd
> C:\gmxtest
>
> 18. source /usr/local/gromacs/bin/GMXRC
>
> 19. ./gmxtest.pl all
>
> Got the following result
>
> "$ ./gmxtest.pl all
> All 16 simple tests PASSED
> FAILED. Check files in aminoacids
> FAILED. Check files in field
> FAILED. Check files in tip4p
> FAILED. Check files in water
> 4 out of 14 complex tests FAILED
> FAILED. Check files in kernel020
> FAILED. Check files in kernel120
> FAILED. Check files in kernel121
> FAILED. Check files in kernel122
> FAILED. Check files in kernel123
> FAILED. Check files in kernel124
> FAILED. Check files in kernel220
> FAILED. Check files in kernel221
> FAILED. Check files in kernel222
> FAILED. Check files in kernel223
> FAILED. Check files in kernel224
> FAILED. Check files in kernel320
> FAILED. Check files in kernel321
> FAILED. Check files in kernel322
> FAILED. Check files in kernel323
> FAILED. Check files in kernel324
> 16 out of 63 kernel tests FAILED
> N      Reference   This test
>   10    -33.9883    -29.5518
>   11    -33.9883    -29.5518
> There were 2 differences in final energy with the reference file
> All 45 pdb2gmx tests PASSED
> pdb2gmx tests FAILED "
>
> what is the error and how can i eliminate it ?
>
>
>
>
> --
> View this message in context:
> http://gromacs.5086.n6.nabble.com/installating-GROMACS-on-windows-7-64-bit-system-tp5006901.html
> Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
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