[molpro-user] 0:Segmentation Violation error, status=: 11

Thu Dec 3 15:01:14 GMT 2009

Hi

I have spent many hours trying to get this software to run on our system
Redhat 5.4
Intel(R) Xeon(R) CPU           E5420  @ 2.50GHz
64Gb memory
Intel cluster tools compiler 11.1
ga-4-2 (compiled with intel compilers)

source = molpro.2009.1.tar
binary = molpro-mpp-2009-1.1-20.Linux_x86_64.sh

the binary files when run with

molpro <<!
        basis=vdz;
        geometry={angstrom;h1;h2,h1,.74}
        hf
        !

gives

0:Segmentation Violation error, status=: 11
(rank:0 hostname:naraku.open.ac.uk pid:798):ARMCI DASSERT fail. signaltrap.c:SigSegvHandler():301 cond:0
Last System Error Message from Task 0:: Inappropriate ioctl for device
[cli_0]: aborting job:
application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0

a recompile of the source code with the following config

Molpro CONFIG

# MOLPRO CONFIG generated at Thu Dec  3 14:34:59 GMT 2009, for host naraku.open.ac.uk<http://naraku.open.ac.uk>

CONFIGURE_OPTIONS="-mpp" "-mppbase" "/data/ga-4-2"

AR=ar
ARCHNAME=Linux/x86_64
ARFLAGS=-rS
AWK=awk
BIBTEX=/usr/bin/bibtex
BLASLIB=-L/opt/intel/mkl/10.2.0.013/lib/em64t -lmkl_intel_ilp64 -lmkl_sequential -lmk
l_core
BUILD=p
CAT=cat
CC=/opt/intel/Compiler/11.1/038/bin/intel64/icc
CCVERSION=11.1
CC_FRONT=
CDEBUG=-g
CDEFINE=-D
CFLAGS=-ftz -fPIC -vec-report0 -DMOLPROC_PAR -DINT64 -DZLIB
CLEARSPEEDLIB=
CMPPINCLUDE=/data/ga-4-2/include
COPT=-O2
COPT0=-O0
COPT1=-O1
COPT2=-O2
COPT3=-O3
CP=cp -p
CPROFILE=-p
CSCN=cscn
CSFLAGS=-O3 -I. --dynamic
C_OPT0=
C_OPT1=
C_OPT2=
C_OPT3=
DOXYGEN=/usr/bin/doxygen
ECHO=echo
EXPORT=export
F90FLAGS=
FC=/opt/intel/Compiler/11.1/038/bin/intel64/ifort
FCVERSION=11.1
FDEBUG=-g
FDEFINE=-D
FFLAGS=-i8 -r8 -pc64 -fPIC -auto -Vaxlib -vec-report0
FOPT=-O3
FOPT0=-O0
FOPT1=-O1
FOPT2=-O2
FOPT3=-O3
FPP=-fpp
FPROFILE=-p
FSTATIC=
FTCFLAGS=molpro unix unix-i8 Linux lapack ga sf eaf mpi-io mpp blas1 blas2 blas3
F_OPT0=
F_OPT1=nevpt2_optrpc.f explicit_util.f artwo2.f drv2el_l3ext_lmp2g.f drv2el_l3ext_cen.f
F_OPT2=integrals.f90 RL4gen1.f basis_integral_shells.f
F_OPT3=
GROUPPOS=4
HDF5=
HOSTFILE_FORMAT=%N
INSTBIN=/usr/local/bin
INSTHTML=/root/public_html/molpro/molpro2009.1
INSTLIB=/usr/local/lib/molprop_2009_1_Linux_x86_64_i8
INTEGER=8
LAPACKLIB=
LATEX2HTML=
LAUNCHER=/opt/intel/impi/3.2.1.009/bin64/mpiexec -n %n %x
LD_ENV=/opt/intel/Compiler/11.1/038/lib/intel64:/opt/intel/mkl/10.2.0.013/lib/em64t
LD_ENVNAME=LD_LIBRARY_PATH
LIBRARY_SUFFIX=a
LIBS=-lstdc++ -lz
LIBS_FRONT=
LINKOPT=
LINKOPT_FRONT=
LN=ln -s
LSFULL=ls -l
MACROS=MOLPRO MOLPRO_ifort GA_TOOLS GA_TCGMSG_MPI _I8_ LAPACK_INT=8 _MOLCAS_MPP_
MAKEDEPEND_OPTIONS=
MAKEINDEX=/usr/bin/makeindex
MAPLE=
MKDIR=mkdir -p
MODULE_FLAG=-I
MODULE_SUFFIX=mod
MOLPRO_CACHE=
MOLPRO_FLOPDGM=
MOLPRO_FLOPDGV=
MOLPRO_FLOPMXM=
MOLPRO_FLOPMXV=
MOLPRO_MINDGC=
MOLPRO_MINDGL=
MOLPRO_MINDGM=
MOLPRO_MINDGR=
MOLPRO_MINDGV=
MOLPRO_MXMBLK=
MOLPRO_MXMBLN=
MOLPRO_SHAREDLIB=1
MOLPRO_UNROLL=
MPILIB=-I/opt/intel/impi/3.2.1.009/include64 -I/opt/intel/impi/3.2.1.009/include64 -L/opt/inte
l/impi/3.2.1.009/lib64 -Xlinker --enable-new-dtags -Xlinker -rpath -Xlinker $libdir -Xlinker -
rpath -Xlinker /opt/intel/mpi-rt/3.2.1 -lmpi -lmpiif -lmpigi -lrt -lpthread -ldl
MPPLIB=-L/data/ga-4-2/lib/LINUX64 -ltcgmsg-mpi -lglobal -lma -lpario -larmci
OBJECT_SUFFIX=o
OWNERPOS=3
PAPER=a4paper
PARSE=parse-Linux-x86_64-i8.o
PATCHER=patcher.exe
PDFLATEX=/usr/bin/pdflatex -halt-on-error
PNAME=molprop_2009_1_Linux_x86_64_i8
PTSIZE=11
RANLIB=ranlib
RM=rm -rf
SHAREDLIBFLAGS=-shared --whole-archive ../lib/libmolpro.a --no-whole-archive -rpath-link . -L/
opt/intel/Compiler/11.1/038/lib/intel64 -lsvml
SHAREDLIBSUFFIX=so
SHELL=/bin/sh
STRIP=strip
TAR=tar -cf
UNTAR=tar -xf
VERSION=2009.1
XSD=/usr/bin/xmllint --noout --schema
XSLT=/usr/bin/xsltproc
YACC=bison -b y

.SUFFIXES:
MAKEFLAGS+=-r

running make runs fine but make test gives the following errors again

make[1]: Entering directory `/data/molpro/src/molpro2009.1/testjobs'
Running job Cs_DKH10.test
0:Segmentation Violation error, status=: 11
(rank:0 hostname:naraku.open.ac.uk pid:24518):ARMCI DASSERT fail. signaltrap.c:SigSegvHandler():301 cond:0
rank 0 in job 38  naraku.open.ac.uk_37166   caused collective abort of all ranks
  exit status of rank 0: return code 0
**** PROBLEMS WITH JOB Cs_DKH10.test
**** For further information, look in the output file
**** /data/molpro/src/molpro2009.1/testjobs/Cs_DKH10.errout

for every job and the log file Cs_DKH10.errout is a 0 length file
i have compiled it in all sort of different ways but i am still getting the same result

any help would be appreciated  or anyone who has a working version for RedHat 5.4
i have multipul versions of mpi including mpich1, 2 and openmpi each compiled with intel and gcc compilers
in different areas   as well as intel mpi

________________________________

The Open University is incorporated by Royal Charter (RC 000391), an exempt charity in England & Wales and a charity registered in Scotland (SC 038302).