[molpro-user] Installation troubles with molpro
Jacek Antoni Klos
jklos at umd.edu
Tue Feb 25 11:51:51 GMT 2014
Dear Benji,
Looks like your glibc version is too old for the new parser object. I had
the same problem with new molpro source 2012.1.10 on one of our RHEL machines
and instead of updating glibc I replaced parse-Linux-x86_64-i8.o file in src/parse with the file from
he older patch version of Molpro 2012.1, I believe patch 3 and configure and compilation
proceeded OK. Alternatively, you can update your machine to the
newest glibc and kernel and try configure again.
Best regards
Jacek Klos
Department of Chemistry
University of Maryland
College Park, 20742 MD USA
On Feb 24, 2014, at 7:35 PM, Benji Wakely <B.Wakely at latrobe.edu.au<mailto:B.Wakely at latrobe.edu.au>> 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<mailto: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<http://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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