[molpro-user] Installation troubles with molpro

Tue Feb 25 00:35:15 GMT 2014

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
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