[CPMD-list] (no subject)

[Axel Kohlmeyer]

PE> Dear Jim and CPMD list members,

hi pierre,


PE>             I did what you suggested, but it seems that it still not
PE> working. Now I got problems with some pointers. My cluster has dual Athlons
PE> MP 2.0+ machines. Attached you can find my Makefile. Below you will find the
PE> error I got. Any suggestions? In any case, many thanks in advance for your
PE> help, both Jim and CPMD list members.

if you are not locked into using MPICH, you can try one of the
ready-to-use, CPMD compatible(TM) lam-mpi rpms i have put up for
download at:
<http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux.html#mpi>
they include proper mpi wrappers for intel ifc, portland pgf77 and pgf90.
to avoid collisions or confusion, you should remove all traces of the
existing MPICH installation first, though.

but let's take a closer look at you error messages.

PE> Best wishes to all,

PE> Prof. Pierre Mothé Esteves
PE> Department of Organic Chemistry
PE> Institute of Chemistry
PE> Universidade Federal do Rio de Janeiro (UFRJ)
PE> Cidade Universitária - Ilha do Fundão
PE> Centro de Tecnologia - Bloco A
PE> Rio de Janeiro - RJ       21949-900
PE> Brazil
PE> email: pesteves at iq.ufrj.br
PE> Tel.: 55-21-2562-7363
PE> FAX: 55-21-2562-7106

PE> ----------------------------------------------------------------------------
PE> ------------------------------------------------
PE> make: *** Warning: File `cpmd.F' has modification time in the future

you have unsynchronized system times between your compilation machine
and the NFS server. you should consider using a programm package like
NTP (cf. http://www.ntp.org/). there are ready to use packages included
in most linux distributions. this has _nothing_ to do with you problem, though.

PE> (2003-07-26 13:54:52 > 2000-07-29 07:15:37)
PE> rm -f cpmd.f
PE> /lib/cpp -P -C -traditional -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DPARAL
PE> LEL -DMP_LIBRARY=__MPI -DMYRINET   ./cpmd.F ./cpmd.f
PE> mpif77 -c -fast -Mr8 -byteswapio -Msignextend -Msecond_underscore
PE>  ./cpmd.f -o  ./cpmd.o
PE> f771: Unrecognized option `-fast'
PE> In file included from ./cpmd.f:11:
PE> system.h: In subroutine `cpmd':
PE> system.h:76:
PE>          POINTER        (IP_NKPBL,NKPBL),(IP_KPBEG,KPBEG)
PE>          1                              2
PE> Unrecognized statement name at (1) and invalid form for assignment or
PE> statement-function definition at (2)

^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

yep this is a clear indication, that you are still using an MPICH
installation that is configured to use the GNU g77 instead of pgf77.

[...]

PE> DEST = .
PE> BIN  = .
PE> #QMMM_FLAGS = -D__QMECHCOUPL
PE> #QMMM_LIBS  = -L. -lmm
PE> FFLAGS = -Mr8 -byteswapio -Msignextend -Msecond_underscore 
                                           ^^^^^^^^^^^^ you don't need
this, if you have compiled your MPICH package properly for pgf77/pgf90
(in fact you will get unresolved symbols on linking). you only need this
flag if your MPICH package was compiled for g77.

PE> LFLAGS = -llapack -lblas -byteswapio $(QMMM_LIBS)
                              ^^^^^^^ you only need this, if you wante 
to read restarts that were written on a big-endian machine (like an IBM
or SUN workstation).

instead of the PGI supplied lapack and blas libraries (which give a
horrible performance) you should try the atlas library.
ready-to-use binaries for several x86 platforms are at
<http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux.html#atlas>

PE> CFLAGS = 
PE> CPP = /lib/cpp -P -C -traditional
PE> CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT \
PE>                -DPARALLEL -DMP_LIBRARY=__MPI -DMYRINET  
PE> NOOPT_FLAG = 
PE> CC = mpicc -O2 -Wall
PE> FC = mpif77 -c -fast
PE> LD = mpif77 -fast

as a last resort, you may want to try :
FC=pgf77 -I/path/to/your/local/mpich/installation/include -Msecond_underscore
LD=pgf77 

LFLAGS = -L/path/to/your/local/mpich/installation/lib -lfmpich -lmpich -L. -latlas  $(QMMM_LIBS)

which will try to use a g77 configured mpich installation. i have not
tested this, but made an educated guess from looking at an old MPICH
installation.

hope this helps,
     axel kohlmeyer.



PE> ------=_NextPart_000_08F5_01C36BF5.4F8D5D90--

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--

=======================================================================
Axel Kohlmeyer       e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.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
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.