[molpro-user] Molpro 2010 installation problem

[Jyh-Shyong]

Hi dear Molpro users,

I am trying to install Molpro 2010.01.25 on our Linux system, but
without success. The CONFIG file I used is

# MOLPRO CONFIG generated at Wed Dec 28 08:40:44 CST 2011, for host alps5

CONFIGURE_OPTIONS="-i8" "-icc" "-ifort" "-mpp" "-mppbase"
"/pkg/chem/Molpro/src/ga-install" "-var"
"MPPLIB=-L/pkg/chem/Molpro/src/ga-install/lib -lga -larmci" "-var"
"PREFIX=/pkg/chem/Molpro/" "-var" "INSTBIN=/pkg/chem/Molpro/bin"

AR=ar
ARCHNAME=Linux/x86_64
ARFLAGS=-rS
AWK=awk
BIBTEX=/usr/bin/bibtex
BLASLIB=-L/pkg/intel/12/composer_xe_2011_sp1.7.256/mkl/lib/intel64
-lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
BUILD=p
CAT=cat
CC=/pkg/intel/12/composer_xe_2011_sp1.7.256/bin/intel64/icc
CCVERSION=12.1.0
CC_FRONT=
CDEBUG=-g $(addprefix $(CDEFINE),_DEBUG)
CDEFINE=-D
CFLAGS=-ftz -vec-report0
CLEAN=echo 'target clean only available with git cloned versions, please
unpack the tarball again'
CLEARSPEEDLIB=
CMPPINCLUDE=
COPT=-O2
COPT0=-O0
COPT1=-O1
COPT2=-O2
COPT3=-O3
CP=cp -p
CPROFILE=-p
CSCN=cscn
CSFLAGS=-O3 -I. --dynamic
CUDACC=
CUDACCVERSION=
CUDACDEBUG=-g $(addprefix $(CUDACDEFINE),_DEBUG)
CUDACDEFINE=-D
CUDACFLAGS=
CUDACOPT=
CUDACOPT0=-O0
CUDACOPT1=-O1
CUDACOPT2=-O2
CUDACOPT3=-O3
CUDACPROFILE=-p
CXX=/pkg/intel/12/composer_xe_2011_sp1.7.256/bin/intel64/icpc
CXXFLAGS=$(CFLAGS)
DOXYGEN=
ECHO=echo
EXPORT=export
F90FLAGS=-stand f03
FC=/pkg/intel/12/composer_xe_2011_sp1.7.256/bin/intel64/ifort
FCVERSION=12.1.0
FDEBUG=-g $(addprefix $(FDEFINE),_DEBUG)
FDEFINE=-D
FFLAGS=-i8 -r8 -pc64 -auto -vec-report0 -warn nousage -cxxlib -static-intel
FOPT=-O3
FOPT0=-O0
FOPT1=-O1
FOPT2=-O2
FOPT3=-O3
FPP=-fpp
FPROFILE=-p
FSTATIC=
FTCFLAGS=molpro unix unix-i8 Linux mpp
HDF5INCLUDE=
HDF5LIB=
HOSTFILE_FORMAT=
INSTBIN=/pkg/chem/Molpro/bin
INST_PL=0
INTEGER=8
LAPACKLIB=
LATEX2HTML=/usr/bin/latex2html -noinfo -link 1 -show_section_numbers
-toc_stars
LAUNCHER=
LD_ENV=/pkg/intel/12/composer_xe_2011_sp1.7.256/compiler/lib/intel64:/pkg/intel/12/composer_xe_2011_sp1.7.256/mkl/lib/intel64
LD_ENVNAME=LD_LIBRARY_PATH
LIBRARY_SUFFIX=a
LIBS=
LIBS_FRONT=
LINKOPT=
LINKOPT_FRONT=
LN=ln -s
MACROS=MOLPRO MOLPRO_ifort MOLPRO_f2003 _I8_ BLAS_INT=8 LAPACK_INT=8
MOLPRO_FORCE_VECTOR MOLPRO_NEXTSCALAR MOLPRO_NO_RECURRENCE
MOLPRO_NOVECTOR MOLPRO_SHORTLOOP _MOLCAS_MPP_ MOLPRO_BLAS MOLPRO_LAPACK
MAKEDEPEND_OPTIONS=
MAKEINDEX=/usr/bin/makeindex
MAPLE=
MKDIR=mkdir -p
MODULE_FLAG=-I
MODULE_SUFFIX=mod
MPILIB=
MPPLIB=-L/pkg/chem/Molpro/src/ga-install/lib -lga -larmci
OBJECT_SUFFIX=o
OPT0=
OPT1=explicit_util.F cclocal.F utlmar.F matrix1.F
OPT2=
OPT3=
PAPER=a4paper
PARSE=parse-Linux-x86_64-i8.o
PDFLATEX=/usr/bin/pdflatex -halt-on-error
PNAME=molprop_2010_1_Linux_x86_64_i8
PREFIX=/pkg/chem/Molpro//molprop_2010_1_Linux_x86_64_i8
PTSIZE=11
RANLIB=ranlib
RM=rm -rf
SHELL=/bin/sh
STRIP=strip
SUFFIXES=F F90 c cpp
TAR=tar -cf
UNTAR=tar -xf
VERBOSE=@
VERSION=2010.1
XSD=/usr/bin/xmllint --noout --schema
XSLT=/usr/bin/xsltproc
YACC=bison -b y

.SUFFIXES:
MAKEFLAGS+=-r
ifneq ($(LD_ENVNAME),)
$(LD_ENVNAME):=$(LD_ENV):$($(LD_ENVNAME))
endif


I tried ga-5-0-1 and ga-5-0-2, and both gave me the same error.  The
compilation was completed without error,
but failed to run all test cases with the same error message:

  ?ERROR IN GLOBAL_CREATE_INT FOR ARRAY   gltskl     LEN=      15

  GLOBAL ERROR fehler on processor   0


Something is wrong in Molpro-Global Array,  any suggestions?
Thanks


Jyh-Shyong Ho, Ph.D.
Research Scientist
National Center for High Performance Computing
Hsinchu, Taiwan, ROC