[CPMD-list] Help on Compiling PC-PGI-MPI(again)

[Axel Kohlmeyer]

On Tue, 14 Aug 2007, anucha yangthaisong wrote:

AY> Dear all,
AY> 
AY> 
AY> I have a problem on compiling the parallel PC-PGI-MPI. Everything seems to
AY> go well when I type "make". Anyway, I got just two errors like :
AY> 
AY> 
AY> ***********************************************************************
AY> 
AY> /opt/mpich/ch-p4/lib64//libmpich.a(farg.o): In function `mpir_iargc_':
AY> (.text+0x9): undefined reference to `_gfortran_iargc'
AY> /opt/mpich/ch-p4/lib64//libmpich.a(farg.o): In function `mpir_getarg_':
AY> (.text+0x34): undefined reference to `_gfortran_getarg_i4'
AY> make: *** [cpmd.x] Error 2
AY> 
AY> **********************************************************************
AY> 
AY> I would be grateful for any help/advice. By the way,  some part of  Makefile

dear anucha,
this indicates, that your MPI library was built with gfortran.
fortran libraries are generally not compatible between different
fortran compiles, so if your MPI is built with gfortran, you also 
have to use gfortran to compile CPMD (or compile your MPI with
PGI which i do not recommend. in general, i recommend using OpenMPI
instead of MPICH regardless).

also, with PGI compilers -fastsse will in general overoptimize
your code and thus give worse performance than with less aggressive
optimization. those aggressive optimization flags generally work
best with very small codes, on large package programs they only 
slow down compilationa and introduce the risk of miscompilation.
after all, you first want to get _correct_ results and then want 
to get them faster, right? ;-)

cheers,
  axel.

AY> 
AY> SRC  = .
AY> DEST = .
AY> BIN  = .
AY> FFLAGS = -r8 -pc=64  -I/opt/mpich/include \
AY> LFLAGS =   -L/usr/lib64 -lg2c -lm\
AY>          -L/programs/pgi/linux86-64/6.1/lib  -lacml -lpgc -lnspgc
AY> -lpgftnrtl\
AY>          -L/opt/mpich/ch-p4/lib64/ -lmpich
AY> CFLAGS =
AY> CPP = /lib/cpp -P -C -traditional
AY> CPPFLAGS = -D__Linux -D__PGI -DFFT_DEFAULT -DPOINTER8 -D__GNU -D__pgf90 \
AY>                -DPARALLEL -DMYRINET
AY> NOOPT_FLAG =
AY> #
AY> #CC = mpicc -O2 -Wall -m64
AY> #FC = mpif90 -c -fastsse -tp k8-64
AY> #LD = mpif90 -fastsse -tp k8-64
AY> #AR = ar
AY> #
AY> CC = pgcc -O -Wall -m64
AY> FC = pgf90 -c -fastsse -tp k8-64
AY> LD = pgf90 -fastsse -tp k8-64
AY> AR = ar
AY> #
AY> #----------------------------------------------------------------------------
AY> # Personal Configuration
AY> #----------------------------------------------------------------------------
AY> #----------------------------------------------------------------------------
AY> # End of Personal Configuration
AY> #----------------------------------------------------------------------------
AY> CFGDEST = .
AY> CFGMACH = PGI-AMD64-MPI
AY> 
AY> 
AY> 
AY> ---------------------------------------------------------------------------------
AY> 
AY> Dr Anucha Yangthaisong
AY> Department of Physics,
AY> Ubonrajathanee University,
AY> THAILAND 34190.
AY> 
AY> --------------------------------------------------------------------------------
AY> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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If you make something idiot-proof, the universe creates a better idiot.