[molpro-user] Molpro Installation Problem

pcsm2 at iacs.res.in pcsm2 at iacs.res.in
Sat Feb 6 11:58:47 CET 2016


Dear Molpro User and Developers:

We are running molpro 2010 parallely in 4 node of IBM Blade. 
  overview of present cluster architecture defined below: 
 
  total node: 4
  OS: Rocks cluster 64 bit
  network type: tcp/ip

But while we are trying to install molpro 2012, it is showing error:

"unable to link the perse object using:

/export/intel/composerxe-2011.5.220/bin/intel64/ifort  -i8  -pc64  -auto
-vec-report0  -warn  nousage  -cxxlib  -O0  -lpthread
 /export/home/iacs/
Molpro/src/boost-install/lib/libboost_system.a  /export/home/iacs/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"

Also the CONFIG.errout file has been attached below. 
 
Please help us to resolve this issue at your earliest.

Thanks in advance
Saikat Mukherjee
Senior Research Fellow
Indian Association for the Cultivation
of Science, India
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# MOLPRO CONFIG generated at Fri Feb  5 12:51:51 EST 2016, for host cluster.hpc.org, SHA1=c556cb65b9261338ee2293f12bd20d1e38a43109

CONFIGURE_OPTIONS="-ifort" "-gcc" "-mpp" "-mppbase" "/export/home/iacs/Molpro/src/ga-5-4"

AR=ar
ARCHNAME=Linux/x86_64
ARFLAGS=-rS
AWK=awk
BIBTEX=/usr/bin/bibtex
BLASLIB=
BUILD=p
CAT=cat
CC=/usr/bin/gcc
CCVERSION=4.1.2
CC_FRONT=
CDEBUG=-g $(addprefix $(CDEFINE),_DEBUG)
CDEFINE=-D
CFLAGS=-m64 -Wcast-align -Wcast-qual -Wchar-subscripts -Wcomment -Wdeclaration-after-statement -Wformat -Wimplicit -Wimplicit-function-declaration -Wimplicit-int -Wmain -Wmissing-braces -Wmultichar -Wnested-externs -Wparentheses -Wpointer-arith -Wreturn-type -Wsequence-point -Wsign-compare -Wswitch -Wtrigraphs -Wunknown-pragmas -Wunused-function -Wunused-label -Wunused-value -Wunused-variable -Wwrite-strings -pedantic -Wno-long-long -I/export/home/iacs/Molpro/src/mpich-install/include -I/export/home/iacs/Molpro/src/mpich-install/include
CLDFLAGS=
CLEAN=echo 'target clean only available with git cloned versions, please unpack the tarball again'
CMPPINCLUDE=/export/home/iacs/Molpro/src/ga-install/include
COPT=-O3
COPT0=-O0
COPT1=-O1
COPT2=-O2
COPT3=-O3
CP=cp -p
CPROFILE=-p
CUDACC=
CUDACCVERSION=
CUDACDEBUG=-g $(addprefix $(CUDACDEFINE),_DEBUG)
CUDACDEFINE=-D
CUDACFLAGS=
CUDACOPT=
CUDACOPT0=-O0
CUDACOPT1=-O1
CUDACOPT2=-O2
CUDACOPT3=-O3
CUDACPROFILE=-p
CXX=/usr/bin/g++
CXXFLAGS=$(filter-out -Wdeclaration-after-statement -Wimplicit -Wimplicit-function-declaration -Wimplicit-int -Wmain -Wnested-externs -Wpointer-sign,$(CFLAGS))
DOXYGEN=
ECHO=/bin/echo
EXPORT=export
F90FLAGS=-stand f03 -diag-disable 5268
FC=/export/intel/composerxe-2011.5.220/bin/intel64/ifort
FCVERSION=12.0.5
FDEBUG=-g $(addprefix $(FDEFINE),_DEBUG)
FDEFINE=-D
FFLAGS=-i8 -pc64 -auto -vec-report0 -warn nousage -cxxlib
FLDFLAGS=
FOPT=-O3
FOPT0=-O0
FOPT1=-O1
FOPT2=-O2
FOPT3=-O3
FPROFILE=-p
FSTATIC=
HOSTFILE_FORMAT=%N
INSTALL_FILES_EXTRA=src/mpich-install/bin/hydra_pmi_proxy src/mpich-install/bin/mpiexec src/mpich-install/bin/mpiexec.hydra
INSTBIN=
INST_PL=0
INTEGER=8
LAPACKLIB=
LATEX2HTML=
LAUNCHER=/export/home/iacs/Molpro/src/mpich-install/bin/mpiexec -machinefile %h -np %n %x
LD_ENV=/export/intel/composerxe-2011.5.220/compiler/lib/intel64
LD_ENVNAME=LD_LIBRARY_PATH
LIBRARY_SUFFIX=a
LIBS=-lpthread /export/home/iacs/Molpro/src/boost-install/lib/libboost_system.a /export/home/iacs/Molpro/src/boost-install/lib/libboost_thread.a -lrt
LN=ln -s
MACROS=MOLPRO NDEBUG MOLPRO_f2003 GA_MPI HAVE_BOOST_THREADS HAVE_SSE2 _I8_ MOLPRO_INT=8 BLAS_INT=8 LAPACK_INT=8 MOLPRO_AIMS MOLPRO_NECI _MOLCAS_MPP_
MAKEDEPEND_OPTIONS=
MAKEINDEX=/usr/bin/makeindex
MAPLE=
MAX_INCREMENT_LIBRARY=0
MKDIR=mkdir -p
MODULE_FLAG=-I
MODULE_SUFFIX=mod
MPILIB=-I/export/home/iacs/Molpro/src/mpich-install/include -I/export/home/iacs/Molpro/src/mpich-install/include -L/export/home/iacs/Molpro/src/mpich-install/lib -lmpifort -lmpi -lpthread -lrt -lpthread
MPPLIB=-L/export/home/iacs/Molpro/src/ga-install/lib -lga -larmci
OBJECT_SUFFIX=o
OPT0=copyc6.F
OPT1=explicit_util.F
OPT2=ccabc.F
OPT3=
PAPER=a4paper
PARSE=
PDFLATEX=/usr/bin/pdflatex -halt-on-error
PNAME=molprop_2012_1_Linux_x86_64_i8
PREFIX=/usr/local/molpro/molprop_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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