Re: [AMBER] Amber11 using MPICH (parallel install problem)

From: Ross Walker <ross.rosswalker.co.uk>
Date: Wed, 6 Jul 2011 11:32:25 -0700

Hi Mish,

> cpp -traditional -P -DBINTRAJ -DMPI
> -I/home/sushil/Softwares/mpich2-install/include constants.f >
> _constants.f
> mpif90 -c -O3 -mtune=generic -ffree-form -o constants.o _constants.f
> No Fortran 90 compiler specified when mpif90 was created,
> or configuration file does not specify a compiler.
> make[1]: *** [constants.o] Error 1
> make[1]: Leaving directory `/home/sushil/Softwares/amber11/src/sander'
> make: *** [parallel] Error 2

The error message here is VERY explicit I believe:

> No Fortran 90 compiler specified when mpif90 was created,
> or configuration file does not specify a compiler.

This is your problem. You need to enable Fortran 90 support when you build
mpich or mpich2. You can normally do this by setting the environment
variables:

export FC=gfortran
export F90=gfortran

Then run the configure script and build mpich2 again and you should have a
mpif90 script present.
 
> I tried to replace mpif90 by mpif77 in ./configue but in that case it
> has
> errr like :
> make[1]: Entering directory `/home/sushil/Softwares/amber11/src/sander'
> cpp -traditional -P -DBINTRAJ -DMPI
> -I/home/sushil/Softwares/mpich2-install/include constants.f >
> _constants.f
> mpif77 -c -O3 -mtune=generic -ffree-form -o constants.o _constants.f
> Error on line 89: illegal continuation card (starts "module")
> Error on line 93: illegal continuation card (starts "double")
> Error on line 94: illegal continuation card (starts "double")
>

You cannot use a fortran 77 compiler to compile fortran 90 code. Rebuild
mpich2 making sure it include F90 support and you should be good. Note this
assumes you have gfortran installed and working.

All the best
Ross

/\
\/
|\oss Walker

---------------------------------------------------------
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
| http://www.rosswalker.co.uk | http://www.wmd-lab.org/ |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
---------------------------------------------------------

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Received on Wed Jul 06 2011 - 12:00:03 PDT
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