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Hallo, <br>
I am trying to build MOLPRO 2012.1 on my laptop <br>
<br>
Intel(R) Core (TM) i7.3820QM CPU@2,70 Ghz (8 cores) <br>
<br>
with Suse 12.3 and the Intel 13.0.1 compiler (see attached CONFIG)
file. <br>
<br>
I used <br>
<br>
./configure -batch -mpp -auto-ga-mpich <br>
<br>
MOLPRO seems to compile ok, but gets stuck at the very end giving
the output <br>
<br>
$(FC) -c $(FFLAGS) $(F90FLAGS) -O3 Calc.F90 <br>
$(FC) -c $(FFLAGS) $(F90FLAGS) -O3 readinput.F90 <br>
$(FC) -c $(FFLAGS) $(F90FLAGS) -O3 NECICore.F90 <br>
make[3]: Leaving directory
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src/neci' <br>
make[2]: Leaving directory
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src/neci' <br>
make[3]: Leaving directory
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src/vscf' <br>
make[2]: Leaving directory
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src/vscf' <br>
make[2]: Entering directory
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src' <br>
Rebuilding ../lib/libmolpro.a from scratch <br>
ar: creating ../lib/libmolpro.a <br>
make[2]: Leaving directory
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src' <br>
make[2]: Entering directory
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src' <br>
make[3]: Entering directory
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src' <br>
make[4]: Entering directory
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src' <br>
link date: 29 May 2013 11:43:03 ; version: 2012.1 <br>
SHA1 : 3a2be95a2e8d212221e2aea7829f69cd7982a92f <br>
make[4]: Leaving directory
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src' <br>
compiling molver.F90 <br>
make[3]: Leaving directory
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src' <br>
linking ../bin/molpro.exe <br>
link done <br>
make[2]: Leaving directory
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src' <br>
make[1]: Leaving directory
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src' <br>
make[1]: Entering directory
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/lib' <br>
<b>building dfunc.registry </b><br>
^Cmake[1]: *** Deleting file `init.log' <br>
make[1]: *** [init.log] Interrupt <br>
make: *** [lib] Interrupt <br>
<br>
ine-schroedinger.ine.kit.edu/home/polly/molpro/Molpro.2012.1.nightly.parallel>
<br>
<br>
After it showed no reaction sitting at <b>building dfunc.registry </b>for
one hour I killed it. <br>
<br>
Here the corresponding CONFIG file <br>
<br>
# MOLPRO CONFIG generated at Wed May 29 11:25:44 METDST 2013, for
host ine-schroedinger.ine.kit.edu,
SHA1=3a2be95a2e8d212221e2aea7829f69cd7982a92f
<br>
<br>
CONFIGURE_OPTIONS= "-mpp" "-mppbase"
"/home/polly/molpro/Molpro.2012.1.nightly.parallel/src/ga-5-2"<br>
<br>
AR=ar<br>
ARCHNAME=Linux/x86_64<br>
ARFLAGS=-rS<br>
AWK=awk<br>
BIBTEX=/usr/bin/bibtex<br>
BLASLIB=-L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64
-lmkl_intel_ilp64 -lmkl_sequential -lmkl_core<br>
BUILD=p<br>
CAT=cat<br>
CC=/usr/bin/gcc<br>
CCVERSION=4.7<br>
CC_FRONT=<br>
CDEBUG=-g $(addprefix $(CDEFINE),_DEBUG)<br>
CDEFINE=-D<br>
CFLAGS=-m64 -Waddress -Wcast-align -Wcast-qual -Wchar-subscripts
-Wcomment -Wdeclaration-after-statement -Wformat -Wimplicit
-Wimplicit-function-declaration -Wimplicit-int -Wmain -Wmissing-\<br>
braces -Wmultichar -Wnested-externs -Wparentheses -Wpointer-arith
-Wpointer-sign -Wreturn-type -Wsequence-point -Wsign-compare
-Wstrict-aliasing -Wstrict-overflow=1 -Wswitch -Wtrigraphs -Wu\<br>
ninitialized -Wunknown-pragmas -Wunused-but-set-variable
-Wunused-function -Wunused-label -Wunused-value -Wunused-variable
-Wvolatile-register-var -Wwrite-strings -pedantic -Wno-long-long -\<br>
I/home/polly/molpro/Molpro.2012.1.nightly.parallel/src/mpich-install/include<br>
CLDFLAGS=<br>
CLEAN=echo 'target clean only available with git cloned versions,
please unpack the tarball again'<br>
CMPPINCLUDE=/home/polly/molpro/Molpro.2012.1.nightly.parallel/src/ga-install/include<br>
COPT=-O3<br>
COPT0=-O0<br>
COPT1=-O1<br>
COPT2=-O2<br>
COPT3=-O3<br>
CP=cp -p<br>
CPROFILE=-p<br>
CUDACC=<br>
CUDACCVERSION=<br>
CUDACDEBUG=-g $(addprefix $(CUDACDEFINE),_DEBUG)<br>
CUDACDEFINE=-D<br>
CUDACFLAGS=<br>
CUDACOPT=<br>
CUDACOPT0=-O0<br>
CUDACOPT1=-O1<br>
CUDACOPT2=-O2<br>
CUDACOPT3=-O3<br>
CUDACPROFILE=-p<br>
CXX=/usr/bin/g++<br>
CXXFLAGS=$(filter-out -Wdeclaration-after-statement -Wimplicit
-Wimplicit-function-declaration -Wimplicit-int -Wnested-externs
-Wpointer-sign,$(CFLAGS))<br>
DOXYGEN=<br>
ECHO=/bin/echo<br>
EXPORT=export<br>
F90FLAGS=-stand f03 -diag-disable 7363<br>
FC=/opt/intel/composer_xe_2013.1.117/bin/intel64/ifort<br>
FCVERSION=13.0.1<br>
FDEBUG=-g $(addprefix $(FDEFINE),_DEBUG)<br>
FDEFINE=-D<br>
FFLAGS=-i8 -r8 -pc64 -auto -vec-report0 -warn nousage -cxxlib<br>
FLDFLAGS=<br>
FOPT=-O3<br>
FOPT0=-O0<br>
FOPT1=-O1<br>
FOPT2=-O2<br>
FOPT3=-O3<br>
FPP=-fpp<br>
FPROFILE=-p<br>
FSTATIC=<br>
HOSTFILE_FORMAT=%N<br>
INSTALL_FILES_EXTRA=src/mpich-install/bin/hydra_pmi_proxy
src/mpich-install/bin/mpiexec src/mpich-install/bin/mpiexec.hydra<br>
INSTBIN=<br>
INST_PL=0<br>
INTEGER=8<br>
LAPACKLIB=<br>
LATEX2HTML=<br>
LAUNCHER=/home/polly/molpro/Molpro.2012.1.nightly.parallel/src/mpich-install/bin/mpiexec
-machinefile %h -np %n %x<br>
LD_ENV=/opt/intel/composer_xe_2013.1.117/compiler/lib/intel64:/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64<br>
LD_ENVNAME=LD_LIBRARY_PATH<br>
LIBRARY_SUFFIX=a<br>
LIBS=-lpthread
/home/polly/molpro/Molpro.2012.1.nightly.parallel/src/boost-install/lib/libboost_system.a/home/polly/molpro/Molpro.2012.1.nightly.parallel/src/boost-install/lib/libboost_thr\<br>
ead.a -lrt<br>
LN=ln -s<br>
MACROS=MOLPRO MOLPRO_f2003 GA_MPI HAVE_BOOST_THREADS HAVE_SSE2 _I8_
BLAS_INT=8 LAPACK_INT=8 MOLPRO_AIMS MOLPRO_NECI _MOLCAS_MPP_
MOLPRO_BLAS MOLPRO_LAPACK<br>
MAKEDEPEND_OPTIONS=<br>
MAKEINDEX=/usr/bin/makeindex<br>
MAPLE=<br>
MAX_INCREMENT_LIBRARY=0<br>
MKDIR=mkdir -p<br>
MODULE_FLAG=-I<br>
MODULE_SUFFIX=mod<br>
MPILIB=-I/home/polly/molpro/Molpro.2012.1.nightly.parallel/src/mpich-install/include
-L/home/polly/molpro/Molpro.2012.1.nightly.parallel/src/mpich-install/lib
-lmpich -lopa -lmpl -lrt -lpth\<br>
read<br>
MPPLIB=-L/home/polly/molpro/Molpro.2012.1.nightly.parallel/src/ga-install/lib
-lga -larmci<br>
OBJECT_SUFFIX=o<br>
OPT0=copyc6.F<br>
OPT1=explicit_util.F muwvfn.F intface.F avcc.F koopro4.F dlaed4.F<br>
OPT2=musamc.F tstfnc.F dftgrid.F mrf12_singles.F90
basis_integral_shells.F integrals.F90 geminal.F ccabc.F dkexts.F<br>
OPT3=<br>
PAPER=a4paper<br>
PARSE=parse-Linux-x86_64-i8.o<br>
PDFLATEX=/usr/bin/pdflatex -halt-on-error<br>
PNAME=molprop_2012_1_Linux_x86_64_i8<br>
PREFIX=/usr/local/molpro/molprop_2012_1_Linux_x86_64_i8<br>
PTSIZE=11<br>
PYTHON=/usr/bin/python<br>
RANLIB=ranlib<br>
RM=rm -rf<br>
SHELL=/bin/sh<br>
STRIP=strip<br>
SUFFIXES=F F90 c cpp<br>
TAR=tar -cf<br>
UNTAR=tar -xf<br>
VERBOSE=@<br>
VERSION=2012.1<br>
XSD=<br>
XSLT=<br>
YACC=bison -b y<br>
bug3990=0<br>
<br>
.SUFFIXES:<br>
MAKEFLAGS+=-r<br>
ifneq ($(LD_ENVNAME),)<br>
$(LD_ENVNAME):=$(LD_ENV):$($(LD_ENVNAME))<br>
endif<br>
<br>
<br>
I would apprecitate any advice how to proceed, <br>
thanks, <br>
Robert
<pre class="moz-signature" cols="72">--
Karlsruher Institut für Technologie (KIT)
Institut fuer Nukleare Entsorgung
Dr. Robert Polly
Quantenchemie
Institut fuer Nukleare Entsorgung (INE), Campus Nord, Gebaeude 712,
Postfach 3640, 76021 Karlsruhe, Germany
0049-(0)721-608-24396
<a class="moz-txt-link-abbreviated" href="mailto:polly@kit.edu">polly@kit.edu</a>
<a class="moz-txt-link-freetext" href="http://www.fzk.de/ine">http://www.fzk.de/ine</a>
KIT - Universität des Landes Baden-Württemberg und
nationales Großforschungszentrum in der Helmholtz-Gemeinschaft
</pre>
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