[Pw_forum] problem in compiling with mpi

Mahmoud Payami mpayami at aeoi.org.ir
Sat Aug 28 15:35:48 CEST 2004

Dear PWSCF Users,

Kindly, I am trying to find out how to compile PWSCF for parallel execution. 
My system is RedHat10+ifort8+mkl70. The MPI package is already installed so that the "lamboot" command works well.
However, running the "./configure" script does not find suitable conditions for parallel processing.
I added "-lmpi" in LIBS and did other changes in  "make.sys":
# make.sys.  Generated from make.sys.in by configure.
CC             = icc
CCFLAGS        = -O3 $(DFLAGS) $(IFLAGS)
# See include/machine.h.README for a list of precompilation options
# (possible arguments to -D or -U) and their meaning
IFLAGS         = -I. -I../include -I../Modules -I../PW -I../PH -I/usr/local/include
CPP            = icc -E
F77            = ifort
F90            = ifort
FFLAGS         = -Vaxlib -O2 -tpp7 -assume byterecl $(IFLAGS)
F77FLAGS       = $(FFLAGS)
F90FLAGS       = $(FFLAGS) -nomodule -fpp $(DFLAGS)
LD             = ifort
LDFLAGS        = -Vaxlib $(LIBOBJS) $(LIBS)
LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a
# LIBS must contain the location of all needed external libraries
LIBS           =  -lmpi -lfftw -L/opt/intel/mkl70/lib/32 -lmkl_lapack -lmkl_ia32 -lguide 
# MYLIB can be one of the following (depending on LIBS):
# blas       : compile the local copy of blas routines
# lapack     : compile the local copy of lapack routines
# blas_and_lapack : all of the above - use this for a quick test
#              or if you don't have an optimized blas/lapack library
# lapack_ibm : compile only lapack routines not present in IBM ESSL
#              use this together with IBM ESSL
# lapack_t3e : compile only lapack routines not present in T3E scilib
#              use this together with T3E scilib
# lapack_mkl : compile only lapack routines not present in Intel MKL
#              use this together with Intel MKL
MYLIB          = lapack_mkl
AR             = ar
ARFLAGS        = ruv

The compilation is done without any errors. I have also changed the "environment" file in the examples subdirectory:
PARA_PREFIX=mpirun -np 10
PARA_POSTFIX=-npool 5.

When I try to run example1,  it complains for the added parameter "-np" and the system hangs up.
I would highly appreciate any comments to refine my procedure.
With best regards,
Mahmoud Payami
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