[CPMD-list] Parallel compilation troubles

[Axel Kohlmeyer]

On Mon, 2 Feb 2004, pgyin wrote:

PY> Dear CPMDer, 
PY> 

hello!

PY> 	   I am beginner of CPMD program. I had meet a troubles when I compiled the CPMD parallel program. My cluster main information is as follows,
PY> 
PY>  Redhat Linux Advanced Workstation operation system 
PY>  mpich 1.2.5.2
PY>  PGI Fortran 5.01
PY>  CPMD 3.72
PY>  The erro message is as follows,
PY> 
PY> pgf90 -c -O4 -fast -tp px -Munroll -Mnoframe -I/Software/mpich-1.2.3.pgf/include  ./my_para.f -o  ./my_para.o
                                                 ^^^^^^^^^^^^^^^^^^^^^^^^^

this obviously does not match the version of mpich, that 
you are claiming to use. since there are no default or standard
locations for many additional software packages used on linux 
machines, you _have_ to adapt your makefile settings.

PY> PGF90-S-0017-Unable to open include file: mpif.h (./my_para.f: 19)
PY>   0 inform,   0 warnings,   1 severes, 0 fatal for my_start
PY> PGF90-S-0017-Unable to open include file: mpif.h (./my_para.f: 42)
PY>   0 inform,   0 warnings,   1 severes, 0 fatal for my_end

your compiler does not finde the mpif.h include file needed to
compile mpi applications.

you have to either, fix your FFLAGS definition or recompile your mpich 
installation to use your pgf90 compiler instead of g77 so that you
don't need the -I flag to boot.

alternatively you can try LAM-MPI. cpmd compatible LAM-MPI packages 
that are available at 
<http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux.html#mpi>

you may have to rebuild the package for your system from the SRPM file 
since i did not have an opportunity to rebuild the latest version
for redhat 9 / redhat EL3. 

[...]

hope this helps,
	axel kohlmeyer.

PY> 
PY>     What's wrong?
PY> 
PY>     Thank you for your help in advance
PY> ¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡Peng Gang Yin
PY> 
PY> ¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡pgyin at red.semi.ac.cn
PY> ¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡2004-02-02
PY> _______________________________________________
PY> CPMD-list mailing list
PY> CPMD-list at cpmd.org
PY> http://www.cpmd.org/mailman/listinfo/cpmd-list
PY> 
PY> 

-- 


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Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
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