[gmx-users] Re: installation with intel compilers

[Alan Wilter Sousa da Silva]

Dear Sérgio:

Allow me a little contribuition here.

My full recipe for 'cooking' gmx is:

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Dowload such programmes below, untar/gunzig and go to respective folder then (all will gonna be installed at folder /usr/local):

#To FFTW source folder
# simple precision
make distclean
./configure --prefix=/usr/local --enable-type-prefix
make
make install

# double precision
make distclean
./configure --prefix=/usr/local --enable-type-prefix --enable-float
make
make install

#To GMX source folder
# simple precision
make distclean
./configure --prefix=/usr/local --exec-prefix=/usr/local --datadir=/usr/local/gromacs --without-x
make
make install

# double precision (suffix _d, e.g. mdrun_d)
make distclean
./configure --prefix=/usr/local --exec-prefix=/usr/local --datadir=/usr/local/gromacs --without-x --program-suffix=_d
--disable-float
make
make install

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Saudações/Cheers
--------------------------
Alan Wilter Sousa da Silva
--------------------------
B.Sc. - Dep. Física - UFPA
M.Sc. - Dep. Física - PUC/RJ
D.Sc. - IBCCF/UFRJ
Bolsista Pesquisador LAC-INPE
São José dos Campos (SP), Brasil
www.lac.inpe.br/~alan


1. Re: installation with intel compilers (Erik Lindahl)

>On Feb 2, 2004, at 5:48 PM, Sergio Modesto Vechi wrote:
>  
>
>>Hi All,
>>I'm new on Gromacs and did my installation #1 on a P4 running linux redhat 9.0 with intel compilers 8.0. The installation with gnu compilers was fine but it was't true for intel ones.
>>
>>I installed the packages fftw-2.1.3-2 and fftw-devel-2.1.3-2,paths and variables,
>>then selected the compilers CC=3Dicc and F77=3Difort and set the flag
>>    
>>
>CFLAGS="-O3 -axW -tpp7" (as I read on gmx-users list).
>
>After a "succesful" installation I ran the demo and got "Segmentation
>
>fault" error. I am sending the config.log=A0 for your reference. The installation
>  
>
>with gnu compilers was fine.
>Does anyone have experience with this subject? I appreciate any help 
>  
>