[molpro-user] Building Molpro 2012.1.5 in parallel with Intel MPI
Andy May
MayAJ1 at cardiff.ac.uk
Tue Nov 5 17:49:45 GMT 2013
Robert,
Please see:
http://www.molpro.net/info/2012.1/doc/instguide/node9.html
item 2; you are missing -mppbase option.
Best wishes,
Andy
On 05/11/13 14:41, Robert Polly wrote:
> Hallo,
> I am trying to build a parallel version of MOLPRO 2012.1.5 on my our
> HP XC3000 with ifort, icc and impi and get the following error message
> at the very end:
>
> make[2]: `../lib/libmolpro.a' is up to date.
> make[2]: Leaving directory
> `/pfs/data1/home/kit/ine/do9877/molpro/molpro2012.1.5.parallel/src'
> make[2]: Entering directory
> `/pfs/data1/home/kit/ine/do9877/molpro/molpro2012.1.5.parallel/src'
> make[2]: `../bin/molpro.exe' is up to date.
> make[2]: Leaving directory
> `/pfs/data1/home/kit/ine/do9877/molpro/molpro2012.1.5.parallel/src'
> make[1]: Leaving directory
> `/pfs/data1/home/kit/ine/do9877/molpro/molpro2012.1.5.parallel/src'
> make[1]: Entering directory
> `/pfs/data1/home/kit/ine/do9877/molpro/molpro2012.1.5.parallel/lib'
> Error in running init
> Unknown option: machinefile
> make[1]: *** [init.log] Error 1
> make[1]: Leaving directory
> `/pfs/data1/home/kit/ine/do9877/molpro/molpro2012.1.5.parallel/lib'
> make: *** [lib] Error 2
>
> Below are the machine info and the CONFIG file.
>
> Any advice but be very much appreciated,
> best regards,
> Robert
>
>
> hc3n996/home/kit/ine/do9877/molpro/molpro2012.1.5.parallel> cat CONFIG
> # MOLPRO CONFIG generated at Tue Nov 5 14:25:32 MET 2013, for host
> hc3n994, SHA1=c18f7d37f9f045f75d4f3096db241dde02ddca0a
>
> CONFIGURE_OPTIONS="-ifort" "-icc" "-mpp"
>
> AR=ar
> ARCHNAME=Linux/x86_64
> ARFLAGS=-rS
> AWK=awk
> BIBTEX=/usr/bin/bibtex
> BLASLIB=-L/opt/intel/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential
> -lmkl_core
> BUILD=p
> CAT=cat
> CC=/opt/intel/composer_xe_2013.4.183/bin/intel64/icc
> CCVERSION=13.1.2
> CC_FRONT=
> CDEBUG=-g $(addprefix $(CDEFINE),_DEBUG)
> CDEFINE=-D
> CFLAGS=-ftz -vec-report0 -I/opt/intel/impi/4.1.1/intel64/include
> -I/opt/intel/impi/4.1.1/intel64/include
> 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 $(CUDACDEFINE),_DEBUG)
> CUDACDEFINE=-D
> CUDACFLAGS=
> CUDACOPT=
> CUDACOPT0=-O0
> CUDACOPT1=-O1
> CUDACOPT2=-O2
> CUDACOPT3=-O3
> CUDACPROFILE=-p
> CXX=/opt/intel/composer_xe_2013.4.183/bin/intel64/icpc
> CXXFLAGS=$(CFLAGS)
> DOXYGEN=
> ECHO=/bin/echo
> EXPORT=export
> F90FLAGS=-stand f03 -diag-disable 7363
> FC=/opt/intel/composer_xe_2013.4.183/bin/intel64/ifort
> FCVERSION=13.1.2
> 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=%N
> INSTALL_FILES_EXTRA=
> INSTBIN=
> INST_PL=0
> INTEGER=8
> LAPACKLIB=
> LATEX2HTML=
> LAUNCHER=/usr/bin/mpiexec -machinefile %h -n %n %x
> LD_ENV=/opt/intel/composer_xe_2013.4.183/compiler/lib/intel64:/opt/intel/mkl/lib/intel64
>
> LD_ENVNAME=LD_LIBRARY_PATH
> LIBRARY_SUFFIX=a
> LIBS=-lpthread
> /home/kit/ine/do9877/molpro/molpro2012.1.5.parallel/src/boost-install/lib/libboost_system.a
> /home/kit/ine/do9877/molpro/molpro2012.1.5.parallel/src/boost-install/lib/libboost_thread.a
> -lrt -lxml2
> LN=ln -s
> MACROS=MOLPRO MOLPRO_f2003 HAVE_BOOST_THREADS HAVE_SSE2 MOLPRO_LIBXML2
> _I8_ MOLPRO_INT=8 BLAS_INT=8 LAPACK_INT=8 MOLPRO_AIMS MOLPRO_NECI
> _MOLCAS_MPP_ MOLPRO_BLAS MOLPRO_LAPACK
> MAKEDEPEND_OPTIONS=
> MAKEINDEX=/usr/bin/makeindex
> MAPLE=/software/all/bin/maple
> MAX_INCREMENT_LIBRARY=0
> MKDIR=mkdir -p
> MODULE_FLAG=-I
> MODULE_SUFFIX=mod
> MPILIB=-I/opt/intel/impi/4.1.1/intel64/include
> -I/opt/intel/impi/4.1.1/intel64/include
> -L/opt/intel/impi/4.1.1/intel64/lib -Xlinker --enable-new-dtags -Xlinker
> -rpath -Xlinker /opt/intel/impi/4.1.1/intel64/lib -Xlinker -rpath
> -Xlinker /opt/intel/mpi-rt/4.1 -lmpigf -lmpi -lmpigi -ldl -lrt -lpthread
> MPPLIB=
> OBJECT_SUFFIX=o
> OPT0=copyc6.F
> OPT1=explicit_util.F muwvfn.F intface.F avcc.F koopro4.F dlaed4.F
> AicAuxFB.cpp
> OPT2=musamc.F tstfnc.F dftgrid.F mrf12_singles.F90
> basis_integral_shells.F integrals.F90 geminal.F gcc.F90
> 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=/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
>
> ntel(R) Processor information utility, Version 4.1 Update 1 Build 20130522
> Copyright (C) 2005-2013 Intel Corporation. All rights reserved.
>
> ===== Processor composition =====
> Processor name : Intel(R) Xeon(R) E5540
> Packages(sockets) : 2
> Cores : 8
> Processors(CPUs) : 16
> Cores per package : 4
> Threads per core : 2
>
> ===== Processor identification =====
> Processor Thread Id. Core Id. Package Id.
> 0 0 0 0
> 1 0 1 0
> 2 0 2 0
> 3 0 3 0
> 4 0 0 1
> 5 0 1 1
> 6 0 2 1
> 7 0 3 1
> 8 1 0 0
> 9 1 1 0
> 10 1 2 0
> 11 1 3 0
> 12 1 0 1
> 13 1 1 1
> 14 1 2 1
> 15 1 3 1
> ===== Placement on packages =====
> Package Id. Core Id. Processors
> 0 0,1,2,3 (0,8)(1,9)(2,10)(3,11)
> 1 0,1,2,3 (4,12)(5,13)(6,14)(7,15)
>
> ===== Cache sharing =====
> Cache Size Processors
> L1 32 KB (0,8)(1,9)(2,10)(3,11)(4,12)(5,13)(6,14)(7,15)
> L2 256 KB (0,8)(1,9)(2,10)(3,11)(4,12)(5,13)(6,14)(7,15)
> L3 8 MB (0,1,2,3,8,9,10,11)(4,5,6,7,12,13,14,15)
>
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