[Pw_forum] Compiling problems on AMD opteron64 under Linux using MPI

[Axel Kohlmeyer]

On Tue, 12 Oct 2004, Adrain Zhou wrote:

AZ> Dear all,

hello (again) adrain,

AZ>  
AZ> I tried to load pwscf on AMD opteron 64 machine under linux. I have obtained a serial executable successfully. But I met the following problems when using MPI.

it would help A LOT, if you could state, _which_ version 
of PWScf you are trying to compile.

AZ> pgf90-Warning-Unknown switch: -pthread

                                 ^^^^^^^^^
this indicates, that you are using LAM-MPI and your lam binaries
were compiled with threading, but also with g77 as the default compiler
and not the pgi compiler, but are using export LAMHF77=pgf90 to use
pgi instead of g77. am i right?

so it would probably be better to use either a lam-mpi package
which uses pgf90 (not pgf77!!) as fortran compiler or recompile
with threading disabled and FFLAGS=-fno-second-underscore 
so that you can link properly. ready to use RPMS, that are compiled
that way (but also a source RPM) with added wrapper scripts to 
automatically pick up the corresponding compiler are at: 
http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux.html#mpi

AZ> PGF90-S-0038-Symbol, mpi_real8, has not been explicitly declared (broadcast.F90)
AZ>   0 inform,   0 warnings,   1 severes, 0 fatal for broadcast
AZ> make[1]: *** [broadcast.o] Error 2

ok, it seems that you are using pwscf 2.0.x. try putting

#include "machine.h"

as the first line into the file PW/broadcast.f90
you may also want to try new version 2.1 instead.

axel.

AZ> Here is the make.sys I used,
AZ> CPPFLAGS = -D__LINUX64 -D__PGI -D__PARA -D_MPI -D_LAM -D__FFTW -D__USE_INTERNAL_FFTW \
AZ>   -I$(OSHOME)/include -I./
AZ> #
AZ> # Fortran compiler:
AZ> F90 = mpif90
AZ> F77 = mpif77
AZ> CC =  mpicc
AZ> #
AZ> # Please note: -r8 is necessary for numerical stability ..
AZ> #
AZ> F90FLAGS =  -fast -r8
AZ> F77FLAGS =  -fast -r8
AZ> CCFLAGS  =  $(CPPFLAGS)
AZ> 
AZ> Many thanks in advance.
AZ>  
AZ> Regards,
AZ> Adrain
AZ> 
AZ> 
AZ> 
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-- 


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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/
=======================================================================