[molpro-user] Installation troubles with molpro

Tue Feb 25 16:45:48 GMT 2014

Benji,

I suspect it's the same issue that stops you using the binary versions, 
ancient glibc. Can just check using gcc doesn't solve the problem in 
case there's something strange with the icc install, i.e.:

./configure -batch -gcc -ifort

If it doesn't (I don't expect it will), please let me know directly and 
I'll send you an older version of the parse object which should 
hopefully get you running.

Best wishes,

Andy

On 25/02/14 00:35, Benji Wakely wrote:
> Greetings,
>
> We're trying to install molpro,
>
> Redhat/centos v5 machine,
>
> Intel c++/fortran compilers (v12.0.4)
>
> We've tried installing the binary version,
>
> It returns "Kernel Too Old"
>
> For the source-based install,
>
> Even simple 'configure' options fail, e.g.
>
> ./configure  -icc -ifort
>
> I'd rather get the parallel 'molprop' version compiled and installed,
>
> but at this point, I'm trying to get the serial version working first.
>
> Please help?
>
> I've included verbose text / output below for reference.
>
> --Benji
>
> Benji Wakely <b.wakely at latrobe.edu.au>
>
> Unix Systems Administrator
>
> La Trobe University
>
> +613 9479 5499
>
> +614 34 307 667
>
> ===========================================================
>
> ========== Screen output of attempted installation / STDOUT ==========
>
> ===========================================================
>
> ./configure  -icc -ifort
>
> machine type recognized as x86_64 (Generic 64-bit)
>
> kernel recognized as Linux
>
> user request compiler ifort
>
> Intel Fortran Compiler, Version 12.0.4
>
> FC=/usr/local/intel/composerxe-2011.4.191/bin/intel64/ifort
>
> user request compiler icc
>
> Intel C compiler, Version 12.0.4
>
> CC=/usr/local/intel/composerxe-2011.4.191/bin/intel64/icc
>
> Use BLAS library - Intel 64-bit Math Kernel Library (MKL) for Linux
>
> BLASLIB=-L/usr/local/intel/composerxe-2011.4.191/mkl/lib/intel64
> -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
>
> Enter BLAS linking flags or [Enter] for above
>
> Enter max number of atoms [200] :
>
> Enter max number of valence orbitals [300] :
>
> Enter max number of basis functions [4095] :
>
> Enter max number of states per symmmetry [20] :
>
> Enter max number of state symmetries [16] :
>
> Enter max number of records [512] :
>
> Enter max number of primitives = maxbfn x [2] :
>
> Installation directory [/usr/local/molpro] :
>
> bin directory (optional) [] :
>
> unable to link with parse object using:
>
> /usr/local/intel/composerxe-2011.4.191/bin/intel64/ifort  -i8 -r8 -pc64
> -auto -vec-report0 -warn nousage -cxxlib  -O0  -lpthread
> /usr/local/src/molpro/Molpro/src/boost-install/lib/libboost_system.a
> /usr/local/src/molpro/Molpro/src/boost-install/lib/libboost_thread.a -lrt
>
> Please check the compiler is working, flags are correct and all
> libraries are present
>
> failed to determine PARSE
>
> Result so far of configure written to CONFIG.errout
>
> ===========================================================
>
> ========== Contents of
> CONFIG.errout                                               ==========
>
> ===========================================================
>
> # MOLPRO CONFIG generated at Tue Feb 25 11:28:20 EST 2014, for host
> mumblemumble.latrobe.edu.au, SHA1=6bd356935ff1944eb5ed2fa83068fc06e9d3b7e1
>
> CONFIGURE_OPTIONS="-icc" "-ifort"
>
> AR=ar
>
> ARCHNAME=Linux/x86_64
>
> ARFLAGS=-rS
>
> AWK=awk
>
> BIBTEX=
>
> BLASLIB=-L/usr/local/intel/composerxe-2011.4.191/mkl/lib/intel64
> -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
>
> BUILD=s
>
> CAT=cat
>
> CC=/usr/local/intel/composerxe-2011.4.191/bin/intel64/icc
>
> CCVERSION=12.0.4
>
> CC_FRONT=
>
> CDEBUG=-g $(addprefix $(CDEFINE),_DEBUG)
>
> CDEFINE=-D
>
> CFLAGS=-ftz -vec-report0
>
> CLDFLAGS=
>
> CLEAN=echo 'target clean only available with git cloned versions, please
> unpack the tarball again'
>
> CMPPINCLUDE=
>
> COPT=-O2
>
> COPT0=-O0
>
> COPT1=-O1
>
> COPT2=-O2
>
> COPT3=-O3
>
> CP=cp -p
>
> CPROFILE=-p
>
> CUDACC=
>
> CUDACCVERSION=
>
> CUDACDEBUG=-g $(addprefix $(CUDACDEFINE),_DEBUG)
>
> CUDACDEFINE=-D
>
> CUDACFLAGS=
>
> CUDACOPT=
>
> CUDACOPT0=-O0
>
> CUDACOPT1=-O1
>
> CUDACOPT2=-O2
>
> CUDACOPT3=-O3
>
> CUDACPROFILE=-p
>
> CXX=/usr/local/intel/composerxe-2011.4.191/bin/intel64/icpc
>
> CXXFLAGS=$(CFLAGS)
>
> DOXYGEN=
>
> ECHO=/bin/echo
>
> EXPORT=export
>
> F90FLAGS=-stand f03 -diag-disable 5268
>
> FC=/usr/local/intel/composerxe-2011.4.191/bin/intel64/ifort
>
> FCVERSION=12.0.4
>
> FDEBUG=-g $(addprefix $(FDEFINE),_DEBUG)
>
> FDEFINE=-D
>
> FFLAGS=-i8 -r8 -pc64 -auto -vec-report0 -warn nousage -cxxlib
>
> FLDFLAGS=
>
> FOPT=-O3
>
> FOPT0=-O0
>
> FOPT1=-O1
>
> FOPT2=-O2
>
> FOPT3=-O3
>
> FPROFILE=-p
>
> FSTATIC=
>
> HOSTFILE_FORMAT=
>
> INSTALL_FILES_EXTRA=
>
> INSTBIN=
>
> INST_PL=0
>
> INTEGER=8
>
> LAPACKLIB=
>
> LATEX2HTML=
>
> LAUNCHER=
>
> LD_ENV=/usr/local/intel/composerxe-2011.4.191/compiler/lib/intel64
> /usr/local/intel/composerxe-2011.4.191/mkl/lib/intel64
>
> LD_ENVNAME=LD_LIBRARY_PATH
>
> LIBRARY_SUFFIX=a
>
> LIBS=-lpthread
> /usr/local/src/molpro/Molpro/src/boost-install/lib/libboost_system.a
> /usr/local/src/molpro/Molpro/src/boost-install/lib/libboost_thread.a -lrt
>
> LN=ln -s
>
> MACROS=MOLPRO NDEBUG MOLPRO_f2003 HAVE_BOOST_THREADS HAVE_SSE2 _I8_
> MOLPRO_INT=8 BLAS_INT=8 LAPACK_INT=8 MOLPRO_AIMS MOLPRO_NECI MOLPRO_BLAS
> MOLPRO_LAPACK
>
> MAKEDEPEND_OPTIONS=
>
> MAKEINDEX=
>
> MAPLE=
>
> MAX_INCREMENT_LIBRARY=0
>
> MKDIR=mkdir -p
>
> MODULE_FLAG=-I
>
> MODULE_SUFFIX=mod
>
> MPILIB=
>
> MPPLIB=
>
> OBJECT_SUFFIX=o
>
> OPT0=copyc6.F
>
> OPT1=explicit_util.F
>
> OPT2=
>
> OPT3=
>
> PAPER=a4paper
>
> PARSE=
>
> PDFLATEX=
>
> PNAME=molpros_2012_1_Linux_x86_64_i8
>
> PREFIX=/usr/local/molpro/molpros_2012_1_Linux_x86_64_i8
>
> PTSIZE=11
>
> PYTHON=/usr/bin/python
>
> RANLIB=ranlib
>
> RM=rm -rf
>
> SHELL=/bin/sh
>
> STRIP=strip
>
> SUFFIXES=F F90 c cpp
>
> TAR=tar -cf
>
> UNTAR=tar -xf
>
> VERBOSE=@
>
> VERSION=2012.1
>
> XSD=/usr/bin/xmllint --noout --schema
>
> XSLT=/usr/bin/xsltproc
>
> YACC=bison -b y
>
> .SUFFIXES:
>
> MAKEFLAGS+=-r
>
> ifneq ($(LD_ENVNAME),)
>
> $(LD_ENVNAME):=$(LD_ENV):$($(LD_ENVNAME))
>
> endif
>
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>