[gmx-users] Re:Re: How to complie gromacs on sgi Altix450?

[Mark Abraham]

ʯ×Ó·ã wrote:
> Hello, Martin
>   
>  I complied fftw3.2.2 and gromacs4.0.5 on the Altix450 workstation again.
>  I use these commands:
>  not for parallel version
>  ;for fftw3;
>  ./configure --prefix=/opt/fftw3
>  make
>  make install
>  make distclean
>  export CPPFLAGS=-I/opt/fftw3/include
>  epxort LDFLAGS=-L/opt/fftw3/lib
>  for gromacs:
>  ./configure --enable-float --prefix=/opt/fftw3
>  make
>  make install
>  ;for gromacs;
>  ./configure --disable-float --prefix=/opt/gmx
>  make 
>  make install
>  =============================================
>  Have not briefed on mistake this time.

You've just ignored advice from at least three posts. FFTW and GROMACS 
need to be compiled using the same float-vs-double precision. This a 
great way to get people to ignore you in future :-)

That said, Carsten's advice for trying --enable-fortran for Altix is sound.

Mark

>  But the procedure still can't produce the output files .
>   
>  The both the size of '*.trr' and '*.edr' are 0 bit.
>   
>  And the md.log file end is:
>  =============================================
> ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
> U. Essman, L. Perela, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
> A smooth particle mesh Ewald method
> J. Chem. Phys. 103 (1995) pp. 8577-8592
> -------- -------- --- Thank You --- -------- --------
>  =============================================
>  The nohup.out file end in:
>  =============================================
>  Back Off! I just backed up md.log to ./#md.log.1#
> Reading file sysion_em.tpr, VERSION 4.0.5 (double precision)
>  
> Back Off! I just backed up emtest.trr to ./#emtest.trr.1#
>  
> Back Off! I just backed up ener.edr to ./#ener.edr.1#
> Steepest Descents:
>    Tolerance (Fmax)   =  6.00000e+02
>    Number of steps    =        50000
>   =============================================
>   
>  This problem is really too strange.
>   
>  I have been perplexed for a long time by this question.
>   
>  Who can help me ?
>   
>   
>  Best wishs
>   
>  Wenping Lv
> 
> 
> ------------------------------------------------------------------------
> 
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