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

[Jian ZHOU]

Dear all,

Now I use the following make.sys. It works well for parallel pw.x.  I
changed the LIBS and DFLAGS tags.

# make.sys.  Generated from make.sys.in by configure.
CC             = mpicc
CCFLAGS        = -fast $(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__MPI -D__PARA  -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 $(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



On 6/29/05, Jian ZHOU <zjspam at gmail.com> wrote:
> 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
>