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

[Stéphane Teletchéa]

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
--enable-fortran
--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

-- 
Stéphane Téletchéa, PhD.                  http://www.steletch.org
Unité Mathématique Informatique et Génome http://migale.jouy.inra.fr/mig
INRA, Domaine de Vilvert                  Tél : (33) 134 652 891
78352 Jouy-en-Josas cedex, France         Fax : (33) 134 652 901