[gmx-users] Problem in installing MPI version of Gromacs-3.3B

[David van der Spoel]

Stéphane Teletchéa wrote:
> Shankar Prasad Kanaujia a écrit :
> 
>> Dear Gromacs Users,
>> I have problem in installing MPI version of Gromacs-3.3 on linux 
>> cluster. I have installed fftw-3.0.1 in the Path /hpc/fftw3 and then 
>> have exported the include and lib path of fftw in my .bashrc file 
>> before installing gromacs-3.3.
> 
> 
> Any chance you have made à typo ?
> 
>> Now I want to install gromacs in the directory /hpc/gromacs3.3 by 
>> giving the command $./confiugre --enable-mpi --prefix=/hpc/gromacs3.3
> 
> 
> confiugre should be configure
> 
>> But it is giving error while $make command. The error is as follows:
>>
>> CC1: error: to generate dependencies you must specify either -M or -MM
>> make[3]: *** [topio.o] Error 1
>> make[3]: Leaving directory '/hpc/gromacs-3.3/src/kernel'
>> make[2]: *** [all-recursive] Error 1
>> make[2]: Leaving directory '/hpc/groamcs-3.3/src'
> 
> 
> groamcs-3.3 should be gromacs-3.3
> 
>> make[1]: *** [all] Error 2
>> make[1]: Leaving directory '/hpc/gromacs-3.3/src'
>> make: *** [all-recursive] Error 1
>>
>> Could somebody suggest me the solution for this problem.
>> Thanking you all.
> 
> 
> Consider adding those parameters to your ./configure commande line, for 
> a better overall performance :
> 
> --enable-sse2
this is usually detected automatically

> --enable-fortran
fortran is only useful on platforms like dec-alpha or IBM

> --enable-mpi
> --disable-nice
> --with-gnu-ld
> 
> Last, since you're building everything now, you should consider using 
> latest fftw (version 3.1.1 of March, 19th) and latest gromacs (3.3.1 of 
> April, 5th).
> 
> Hoping it'll help !
> 
> Stéphane
> 


-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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