[molpro-user] Molpro 2010 installation problem

[Andy May]

Jyh-Shyong,

We have discovered several files which require deoptimization with Intel 
12.1 compiler compared to version 12.0. If you download a copy of the 
'nightly' build, it will include these fixes, and hopefully fix your 
problem.

Best wishes,

Andy

On 30/12/11 06:02, Jyh-Shyong wrote:
> 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
>
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