<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN"><html><head><meta content="text/html;charset=UTF-8" http-equiv="Content-Type"></head><body ><div style='font-size:10pt;font-family:Verdana,Arial,Helvetica,sans-serif;'><br><div class="zmail_extra"><div id="1"><br> == == == == == == Forwarded message == == == == == == <br>From : Robert Polly<polly@kit.edu><br>To : <molpro-user@molpro.net><br>Date : Fri, 23 Jan 2015 12:50:51 +0000<br>Subject : Problems with parallel build on AMD Opteron(tm) Processor 6376<br> == == == == == == Forwarded message == == == == == == <br></div><blockquote style="border-left: 1px solid #0000FF;padding-left: 6px; margin: 0 0 0 5px"><br> <br>Dear MOLPRO community, <br>we installed MOLPRO on our new Opteron cluster (64 CPUs per node) <br> <br>CPU: AMD Opteron(tm) Processor 6376 <br>Compiler: ifort/icc <br>Openmpi: openmpi-1.8.3 <br>Molpro: 2012.1.18 <br> <br>CONFIG file: <br> <br># MOLPRO CONFIG generated at Fri Jan 9 10:31:38 MET 2015, for host <br>master.hpc1.ine, SHA1=50d6e5f7071a51146f1443020887856fd3d38933 <br> <br>CONFIGURE_OPTIONS="-icc" "-ifort" "-mpp" "-openmpi" "-mppbase" <br>"/home/polly/molpro/TEST/Molpro.2012.1.18.par/src/openmpi-install/include" <br> <br>AR=ar <br>ARCHNAME=Linux/x86_64 <br>ARFLAGS=-rS <br>AWK=awk <br>BIBTEX= <br>BLASLIB=-L/pub/hpc/module/compilers/intel/xe2015/composer_xe_2015.0.090/mkl/lib/intel64 <br>-lmkl_intel_ilp64 -lmkl_sequential -lmkl_core <br>BUILD=p <br>CAT=cat <br>CC=/pub/hpc/module/compilers/intel/xe2015/composer_xe_2015.0.090/bin/intel64/icc <br>CCVERSION=15.0.0 <br>CC_FRONT= <br>CDEBUG=-g $(addprefix $(CDEFINE),_DEBUG) <br>CDEFINE=-D <br>CFLAGS=-ftz <br>-I/home/polly/molpro/TEST/Molpro.2012.1.18.par/src/openmpi-install/include <br>CLDFLAGS= <br>CLEAN=echo 'target clean only available with git cloned versions, please <br>unpack the tarball again' <br>CMPPINCLUDE=/home/polly/molpro/TEST/Molpro.2012.1.18.par/src/openmpi-install/include <br>COPT=-O2 <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 $(CUDACDEFINE),_DEBUG) <br>CUDACDEFINE=-D <br>CUDACFLAGS= <br>CUDACOPT= <br>CUDACOPT0=-O0 <br>CUDACOPT1=-O1 <br>CUDACOPT2=-O2 <br>CUDACOPT3=-O3 <br>CUDACPROFILE=-p <br>CXX=/pub/hpc/module/compilers/intel/xe2015/composer_xe_2015.0.090/bin/intel64/icpc <br>CXXFLAGS=$(CFLAGS) <br>DOXYGEN=/bin/doxygen <br>ECHO=/bin/echo <br>EXPORT=export <br>F90FLAGS=-stand f03 <br>FC=/pub/hpc/module/compilers/intel/xe2015/composer_xe_2015.0.090/bin/intel64/ifort <br>FCVERSION=15.0.0 <br>FDEBUG=-g $(addprefix $(FDEFINE),_DEBUG) <br>FDEFINE=-D <br>FFLAGS=-i8 -pc64 -auto -warn nousage -align array32byte -cxxlib <br>FLDFLAGS= <br>FOPT=-O3 <br>FOPT0=-O0 <br>FOPT1=-O1 <br>FOPT2=-O2 <br>FOPT3=-O3 <br>FPROFILE=-p <br>FSTATIC= <br>HOSTFILE_FORMAT=%N <br>INSTALL_FILES_EXTRA=src/openmpi-install/bin/mpirun <br>src/openmpi-install/bin/orterun <br>INSTBIN= <br>INST_PL=0 <br>INTEGER=8 <br>LAPACKLIB= <br>LATEX2HTML= <br>LAUNCHER=/home/polly/molpro/TEST/Molpro.2012.1.18.par/src/openmpi-install/bin/mpirun <br>--mca mpi_warn_on_fork 0 -machinefile %h -np %n %x <br>LD_ENV=/pub/hpc/module/compilers/intel/xe2015/composer_xe_2015.0.090/compiler/lib/intel64:/pub/hpc/module/compilers/intel/xe2015/composer_xe_2015.0.090/mkl/lib/intel64 <br>LD_ENVNAME=LD_LIBRARY_PATH <br>LIBRARY_SUFFIX=a <br>LIBS=-lpthread <br>/home/polly/molpro/TEST/Molpro.2012.1.18.par/src/boost-install/lib/libboost_system.a <br>/home/polly/molpro/TEST/Molpro.2012.1.18.par/src/boost-install/lib/libboost_thread.a <br>-lrt <br>LN=ln -s <br>MACROS=MOLPRO NDEBUG MOLPRO_f2003 MOLPRO_bug3990 MPI2 HAVE_BOOST_THREADS <br>HAVE_SSE2 _I8_ MOLPRO_INT=8 BLAS_INT=8 LAPACK_INT=8 MOLPRO_AIMS <br>MOLPRO_NECI _MOLCAS_MPP_ MOLPRO_BLAS MOLPRO_LAPACK <br>MAKEDEPEND_OPTIONS= <br>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/TEST/Molpro.2012.1.18.par/src/openmpi-install/lib <br>-Wl,-rpath <br>-Wl,/home/polly/molpro/TEST/Molpro.2012.1.18.par/src/openmpi-install/lib <br>-Wl,--enable-new-dtags -L/home/polly/molpro/TEST\ <br>/Molpro.2012.1.18.par/src/openmpi-install/lib -lmpi_usempif08 <br>-lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi -lopen-rte -lopen-pal -lm <br>-lpciaccess -ldl -lrt -losmcomp -libverbs -lrdmacm -lutil -lpsm_infinipath <br>MPPLIB= <br>OBJECT_SUFFIX=o <br>OPT0=B88.F copyc6.F <br>OPT1=explicit_util.F avcc.F koopro4.F dlaed4.F frequencies.F optg.F <br>OPT2=tstfnc.F dftgrid.F mrf12_singles.F90 basis_integral_shells.F <br>integrals.F90 geminal.F surface.F gcc.F90 <br>OPT3= <br>PAPER=a4paper <br>PARSE=parse-Linux-x86_64-i8.o <br>PDFLATEX= <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=/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=/bin/xmllint --noout --schema <br>XSLT=/bin/xsltproc <br>YACC=bison -b y <br> <br>.SUFFIXES: <br>MAKEFLAGS+=-r <br>ifneq ($(LD_ENVNAME),) <br>$(LD_ENVNAME):=$(LD_ENV):$($(LD_ENVNAME)) <br>endif <br> <br> <br>We encounter the problem, that when 2 MOLPRO jobs run on one node <br>with 8 processors each, they run on the same 8 processors already <br>allocated by <br>thge first job, although there are still 56 free processors on the machine. <br> <br>Any suggestions how to solve the problem? <br> <br>Best regards, <br>Robert <br> <br>-- <br> <br>********************************************************************* <br> <br>Karlsruher Institut für Technologie (KIT) <br>Institut fuer Nukleare Entsorgung <br> <br>Dr. Robert Polly <br> <br>Quantenchemie <br> <br>Institut fuer Nukleare Entsorgung (INE), Campus Nord, Gebaeude 712, <br>Postfach 3640, 76021 Karlsruhe, Germany <br> <br>0049-(0)721-608-24396 <br> <br>email: <a href="mailto:polly@kit.edu" target="_blank">polly@kit.edu</a> <br>www: <a href="http://www.fzk.de/ine" target="_blank">http://www.fzk.de/ine</a> <br> <br>KIT - Universität des Landes Baden-Württemberg und <br>nationales Großforschungszentrum in der Helmholtz-Gemeinschaft <br> <br>********************************************************************* <br> <br> <br></blockquote><br></div><br></div></body></html>