[CPMD-list] Compiling errors, help!

[Ari P Seitsonen]

Dear Shyma,

  Your implementation of the MPI library has been compiled with g77 as the 
fortran compiler. Even though this could be made working with the pgi 
compiler, I'd suggest you to recompile the MPI library (mpich?) with pgi 
and then try again to compile CPMD.

    Greetings from Sunny Paris,

       apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
 Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
 Indirizzo: Winterthurerstrasse 190, CH-8057 Zürich
 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland

On Tue, 25 Jan 2005, shyma wrote:

> Dear Sir:
>      I'm a newer on CPMD. The version of Linux I installed was Redhat 9.0 . I have compiled  a serial CPMD3.9 (the platform I chosen was PC-PGI) executable for an Intel4 processor with the pgf90, but when I tried to compiled a parallel CPMD3.9 with pgf90 (I chosen the PC-PGI-MPI platform), the error such as 
> " 
> rm -f cpmd.f
> /lib/cpp -P -C -traditional -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DPARALLEL
> -DMP_LIBRARY=__MPI -DMYRINET   /home/shyma/cpmd/P-CPMD-3.9.1/SOURCE/cpmd.F ./cpmd.f
> mpif77 -c -fast -I. -I/home/shyma/cpmd/P-CPMD-3.9.1/SOURCE -Mr8 -pc64   ./cpmd.f -o  ./cpmd.o
> g77: unrecognized option `-Mr8'
> g77: unrecognized option `-pc64'
> f771: unrecognized option `-fast'
> mpif77: No such file or directory
> make: *** [cpmd.o] Error 1    " displayed.
> 
> TO find a solution, I change the "Makefile"(in fact i didn't understand it clearly) as fellows
> "......
> #
> SHELL = /bin/sh
> #
> #--------------- Default Configuration for pc-pgi-mpi ---------------
> SRC  = .
> DEST = .
> BIN  = .
> #QMMM_FLAGS = -D__QMECHCOUPL
> #QMMM_LIBS  = -L. -lmm
> FFLAGS = -Mr8 -tp p7  
> LFLAGS = -Bstatic -L. -latlas $(QMMM_LIBS)
> CFLAGS = 
> CPP = /lib/cpp -P -C -traditional
> CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DPOINTER8 -D_pgf90\
>            -DPARALLEL -DMP_LIBRARY=__MPI -DMYRINET  
> NOOPT_FLAG = 
> CC = cc
> FC = mpipgf90 -c -fast
> LD = mpipgf90 -fast
> AR = 
> #----------------------------------------------------------------------------
>   
> #----------------------------------------------------------------------------
> # Personal Configuration
> #----------------------------------------------------------------------------
> SRC = /home/shyma/cpmd/P-CPMD-3.9.1/SOURCE
> FC = mpipgf90 -c -fast -I. -I$(SRC)
> "
> 
> the problem still exists, the end part of the complied process like this
> "......
> .o mm_mddiag.o mm_forces_diag.o mm_rho_forcedr.o vdwin.o vdw.o bs_forces_diag.o
> bswfo.o lsforce.o setbsstate.o wrccfl.o  sysdepend.o  -Bstatic -L. -latlas
> /usr/bin/ld: cannot find -laio
> make: *** [cpmd.x] Error 2
> "
> so what should I do to settle the problem and complie a parallel CPMD executable. And how change the script or Makefile to suit my computer( RedHat9.0,intel4 and 2.3G, pgi5.2, lam-mpi7.0.6).
> 
> I appreciate any help!
> 
> Best wishes!
> 
> yourse shyma