Dear all:
I was struggling with siesta's parallelization for a long time. I compiled
siesta-2.0.2 using openmpi+intel compiler+MKL.
The arch.make is posted below.
The problem is that for single processor it works fine, but for
multi-processors it always fails with the error msg.
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"InitMesh: MESH = 48 x 36 x 36 = 62208
InitMesh: Mesh cutoff (required, used) = 100.000 108.450 Ry
* Maximum dynamic memory allocated = 4 MB
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libmpi.so.0 00002AC53876A750 Unknown Unknown Unknown
libmkl_blacs_inte 00002AC53718F983 Unknown Unknown Unknown
--------------------------------------------------------------------------
mpirun has exited due to process rank 1 with PID 5104 on
node sunray.mit.edu exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
--------------------------------------------------------------------------"
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Can anybody help me? Thanks.
Attachment: arch.make
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FC = mpif90 -Vaxlib
FC_ASIS = $(FC)
MPIROOT = /home/xuzp/bin/openmpi
MPI_INCLUDE = $(MPIROOT)/include
FFLAGS = -O2 -axW -W0 -I$(MPI_INCLUDE)
FFLAGS_DEBUG = -g -O0
LDFLAG = #-Vaxlib
RANLIB = echo
SYS = scalapack_extra
DEFS = -DMPI -DNODAT -DWXML_INIT_FIX -DHAS_DLAMC3
-DALLOC_SAVE_BUG
MPI_INTERFACE = libmpi_f90.a
MPI_LIBS = -L$(MPIROOT)/lib -lmpi #mpe -lfmpich -lmpich
LAPACK = -L/home/xuzp/bin/intel/mkl/10.1.2.024/lib/em64t \
-lmkl_lapack -lmkl_scalapack
-lmkl_blacs_intelmpi_lp64 -lmkl -lguide -lpthread
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Best,
Zhiping
