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

Wed May 29 16:10:23 BST 2013

Robert,

This is a small initialization job, but the first time Molpro is being 
run. I suspect that mpich is the problem, maybe waiting for a password 
or perhaps some hostname issue. Try running directly with:

cd lib
make libmol_list.txt
../bin/molpro.sh -n 1 --init libmol_list.txt

and see what output you get.

Best wishes,

Andy

On 29/05/13 14:02, Robert Polly wrote:
> 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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