[gmx-users] installing 3.2 with icc

Erik Lindahl lindahl at csb.stanford.edu
Tue Feb 3 22:54:01 CET 2004

You will need to set the variable 'CC' to icc too.

Gromacs needs a non-mpi compiler for building the program that is run 
to create the inner loops during the compile.

This needs to be a non-mpi compiler, since many supercomputing centers 
won't allow you to execute code linked with the MPI libraries on the 
login node (where you are compiling).

The flags are detected automatically for MPICC, but then make tries to 
use the same ones for 'CC', which fails because of the different 

I might try to work around it in the future, but since you have the 
compiler it should be trivial to just set the environment variable :-)



On Feb 3, 2004, at 10:25 PM, Pim Schravendijk wrote:

> After a long struggle, I managed to find the right mpich version to
> install fftw-2.1.5 with (it didn't seem to work with mpich- but 
> it
> did work with mpich-1.2.4 The install that worked was with icc (don't 
> know
> if gcc also works, this was the first one I tried with 1.2.4 and was 
> glad
> enough that it worked)).
> My MPICC variable was therefore "icc" when I started installing 
> gromacs.
> configure went fine, but during make, the ./gmxlib/Makefile seems to 
> use
> the wrong compiler and fall back on gcc again, while the other 
> directories
> all compile fine, having icc as the compilername in the makefile.
> schraven at bc-d1:~/bin/gromacs-3.2> make
> Making all in src
> make[1]: Entering directory
> `/afs/home/s/schraven/bin/gromacs-3.2/src'
> make  all-recursive
> make[2]: Entering directory
> `/afs/home/s/schraven/bin/gromacs-3.2/src'
> Making all in gmxlib
> make[3]: Entering directory
> `/afs/home/s/schraven/bin/gromacs-3.2/src/gmxlib'
> gcc -DHAVE_CONFIG_H -I. -I. -I../../src  -I../../include
> -DGMXLIBDIR=\"/afs/home/s/schraven/bin/gromacs32/share/top\"
> -I/afs/home/s/schraven/bin/fftw215mpi/include
> -I/afs/@cell/@sys/soft/mpich-1.2.4/icc/include -I/usr/local/include   
> -O3
> -tpp6 -axK -ip  -c ./mkinl.c
> gcc: unrecognized option `-tpp6'
> cc1: unrecognized option `-ip'
> cc1: unrecognized option `-axK'
> make[3]: *** [mkinl.o] Error 1
> make[3]: Leaving directory
> `/afs/home/s/schraven/bin/gromacs-3.2/src/gmxlib'
> make[2]: *** [all-recursive] Error 1
> make[2]: Leaving directory
> `/afs/home/s/schraven/bin/gromacs-3.2/src'
> make[1]: *** [all] Error 2
> make[1]: Leaving directory
> `/afs/home/s/schraven/bin/gromacs-3.2/src'
> make: *** [all-recursive] Error 1
> schraven at bc-d1:~/bin/gromacs-3.2>
> I guess I'd better try installing the whole thing with gcc again, since
> there's no real reason to use icc in the first place, but could you 
> say if
> there's a way around this if I just want to finish this icc install?
> Greetings, Pim
> --
> Pim Schravendijk - PhD Student
> Max Planck Institute for Polymer Research
> http://www.mpip-mainz.mpg.de/~schraven/
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