[molpro-user] Problems building parallel version of Molpro 2012.1 with Intel Fortran Compiler 13.0.1

Wed May 29 14:02:05 BST 2013

Hallo,
I am trying to build MOLPRO 2012.1 on my laptop

Intel(R) Core (TM) i7.3820QM CPU at 2,70 Ghz (8 cores)

with Suse 12.3 and the Intel 13.0.1 compiler (see attached CONFIG) file.

I used

./configure -batch -mpp -auto-ga-mpich

MOLPRO seems to compile ok, but gets stuck at the very end giving the 
output

$(FC) -c $(FFLAGS) $(F90FLAGS) -O3 Calc.F90
$(FC) -c $(FFLAGS) $(F90FLAGS) -O3 readinput.F90
$(FC) -c $(FFLAGS) $(F90FLAGS) -O3 NECICore.F90
make[3]: Leaving directory 
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src/neci'
make[2]: Leaving directory 
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src/neci'
make[3]: Leaving directory 
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src/vscf'
make[2]: Leaving directory 
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src/vscf'
make[2]: Entering directory 
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src'
Rebuilding ../lib/libmolpro.a from scratch
ar: creating ../lib/libmolpro.a
make[2]: Leaving directory 
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src'
make[2]: Entering directory 
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src'
make[3]: Entering directory 
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src'
make[4]: Entering directory 
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src'
link date: 29 May 2013 11:43:03 ; version: 2012.1
SHA1 : 3a2be95a2e8d212221e2aea7829f69cd7982a92f
make[4]: Leaving directory 
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src'
compiling molver.F90
make[3]: Leaving directory 
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src'
linking ../bin/molpro.exe
link done
make[2]: Leaving directory 
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src'
make[1]: Leaving directory 
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/src'
make[1]: Entering directory 
`/home/polly/molpro/Molpro.2012.1.nightly.parallel/lib'
*building dfunc.registry *
^Cmake[1]: *** Deleting file `init.log'
make[1]: *** [init.log] Interrupt
make: *** [lib] Interrupt

ine-schroedinger.ine.kit.edu/home/polly/molpro/Molpro.2012.1.nightly.parallel> 

After it showed no reaction sitting at *building dfunc.registry *for one 
hour I killed it.

Here the corresponding CONFIG file

# MOLPRO CONFIG generated at Wed May 29 11:25:44 METDST 2013, for host 
ine-schroedinger.ine.kit.edu, SHA1=3a2be95a2e8d212221e2aea7829f69cd7982a92f

CONFIGURE_OPTIONS= "-mpp" "-mppbase" 
"/home/polly/molpro/Molpro.2012.1.nightly.parallel/src/ga-5-2"

AR=ar
ARCHNAME=Linux/x86_64
ARFLAGS=-rS
AWK=awk
BIBTEX=/usr/bin/bibtex
BLASLIB=-L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64 
-lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
BUILD=p
CAT=cat
CC=/usr/bin/gcc
CCVERSION=4.7
CC_FRONT=
CDEBUG=-g $(addprefix $(CDEFINE),_DEBUG)
CDEFINE=-D
CFLAGS=-m64 -Waddress -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 
-Wpointer-sign -Wreturn-type -Wsequence-point -Wsign-compare 
-Wstrict-aliasing -Wstrict-overflow=1 -Wswitch -Wtrigraphs -Wu\
ninitialized -Wunknown-pragmas -Wunused-but-set-variable 
-Wunused-function -Wunused-label -Wunused-value -Wunused-variable 
-Wvolatile-register-var -Wwrite-strings -pedantic -Wno-long-long -\
I/home/polly/molpro/Molpro.2012.1.nightly.parallel/src/mpich-install/include
CLDFLAGS=
CLEAN=echo 'target clean only available with git cloned versions, please 
unpack the tarball again'
CMPPINCLUDE=/home/polly/molpro/Molpro.2012.1.nightly.parallel/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 -Wnested-externs 
-Wpointer-sign,$(CFLAGS))
DOXYGEN=
ECHO=/bin/echo
EXPORT=export
F90FLAGS=-stand f03 -diag-disable 7363
FC=/opt/intel/composer_xe_2013.1.117/bin/intel64/ifort
FCVERSION=13.0.1
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
FPP=-fpp
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=/home/polly/molpro/Molpro.2012.1.nightly.parallel/src/mpich-install/bin/mpiexec 
-machinefile %h -np %n %x
LD_ENV=/opt/intel/composer_xe_2013.1.117/compiler/lib/intel64:/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64
LD_ENVNAME=LD_LIBRARY_PATH
LIBRARY_SUFFIX=a
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\
ead.a -lrt
LN=ln -s
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
MAKEDEPEND_OPTIONS=
MAKEINDEX=/usr/bin/makeindex
MAPLE=
MAX_INCREMENT_LIBRARY=0
MKDIR=mkdir -p
MODULE_FLAG=-I
MODULE_SUFFIX=mod
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\
read
MPPLIB=-L/home/polly/molpro/Molpro.2012.1.nightly.parallel/src/ga-install/lib 
-lga -larmci
OBJECT_SUFFIX=o
OPT0=copyc6.F
OPT1=explicit_util.F muwvfn.F intface.F avcc.F koopro4.F dlaed4.F
OPT2=musamc.F tstfnc.F dftgrid.F mrf12_singles.F90 
basis_integral_shells.F integrals.F90 geminal.F ccabc.F dkexts.F
OPT3=
PAPER=a4paper
PARSE=parse-Linux-x86_64-i8.o
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=
XSLT=
YACC=bison -b y
bug3990=0

.SUFFIXES:
MAKEFLAGS+=-r
ifneq ($(LD_ENVNAME),)
$(LD_ENVNAME):=$(LD_ENV):$($(LD_ENVNAME))
endif

I would apprecitate any advice how to proceed,
thanks,
Robert

-- 
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

polly at kit.edu
http://www.fzk.de/ine

KIT - Universität des Landes Baden-Württemberg und
nationales Großforschungszentrum in der Helmholtz-Gemeinschaft

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