[Pw_forum] about parallel calculation under opteron linux cluster with mpich

[Jian ZHOU]

Dear all,

I download the last version 2.1.4 of pwscf, and compile with the
following the make.sys:

# make.sys.  Generated from make.sys.in by configure.
CC             = mpicc
CCFLAGS        = -tp k8-64 -fast -r8 $(DFLAGS) $(IFLAGS)
# See include/defs.h.README for a list of precompilation options
# (possible arguments to -D or -U) and their meaning
DFLAGS         =  -D__LINUX64 -D__PGI -D__FFTW -D__USE_INTERNAL_FFTW
FDFLAGS        = $(DFLAGS)
IFLAGS         = -I. -I../include -I../Modules -I../PW -I../PH
CPP            = cpp
CPPFLAGS       = -P -traditional $(DFLAGS) $(IFLAGS)
F77            = mpif77
F90            = mpif90
FFLAGS         = -fast -r8 -tp k8-64 $(IFLAGS)
F77FLAGS       = $(FFLAGS)
F90FLAGS       = $(FFLAGS) $(FDFLAGS)
F77FLAGS_NOOPT = -O0
LD             = mpif90
LDFLAGS        =  $(LIBOBJS) $(LIBS)
LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a
# LIBS must contain the location of all needed external libraries
LIBS           =  -llapack  -lblas
# 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          =
AR             = ar
ARFLAGS        = ruv
RANLIB         = echo


For the serial version(replace the mpif90 to pgf90), it works well.
However, when I use this parallel version, it only created one thread
even if I told it to run with 2 thread.

I am using a pgi compiler(version 5.2) and mpich under an amd opteron cluster. 

When I use defaut make.sys file created by ./configure script, it
shows a "Segmentation fault" error. So, I make some changes in the
make.sys.

Does anybody have run the parallel pwscf under opteron linux cluster with mpich?

Thank you in advance.

Best wishes,

Jian