[molpro-user] Fwd: Problems with parallel build on AMD Opteron(tm) Processor 6376

Thu Jan 29 10:26:45 GMT 2015

 == == == == == == Forwarded message == == == == == == 
>From : Robert Polly<polly at kit.edu>
To : <molpro-user at molpro.net>
Date : Fri, 23 Jan 2015 12:50:51 +0000
Subject : Problems with parallel build on AMD Opteron(tm) Processor 6376
 == == == == == == Forwarded message == == == == == == 

Dear MOLPRO community, 
we installed MOLPRO on our new Opteron cluster (64 CPUs per node) 

CPU: AMD Opteron(tm) Processor 6376 
Compiler: ifort/icc 
Openmpi: openmpi-1.8.3 
Molpro: 2012.1.18 

CONFIG file: 

# MOLPRO CONFIG generated at Fri Jan 9 10:31:38 MET 2015, for host 
master.hpc1.ine, SHA1=50d6e5f7071a51146f1443020887856fd3d38933 

CONFIGURE_OPTIONS="-icc" "-ifort" "-mpp" "-openmpi" "-mppbase" 
"/home/polly/molpro/TEST/Molpro.2012.1.18.par/src/openmpi-install/include" 

AR=ar 
ARCHNAME=Linux/x86_64 
ARFLAGS=-rS 
AWK=awk 
BIBTEX= 
BLASLIB=-L/pub/hpc/module/compilers/intel/xe2015/composer_xe_2015.0.090/mkl/lib/intel64 
-lmkl_intel_ilp64 -lmkl_sequential -lmkl_core 
BUILD=p 
CAT=cat 
CC=/pub/hpc/module/compilers/intel/xe2015/composer_xe_2015.0.090/bin/intel64/icc 
CCVERSION=15.0.0 
CC_FRONT= 
CDEBUG=-g $(addprefix $(CDEFINE),_DEBUG) 
CDEFINE=-D 
CFLAGS=-ftz 
-I/home/polly/molpro/TEST/Molpro.2012.1.18.par/src/openmpi-install/include 
CLDFLAGS= 
CLEAN=echo 'target clean only available with git cloned versions, please 
unpack the tarball again' 
CMPPINCLUDE=/home/polly/molpro/TEST/Molpro.2012.1.18.par/src/openmpi-install/include 
COPT=-O2 
COPT0=-O0 
COPT1=-O1 
COPT2=-O2 
COPT3=-O3 
CP=cp -p 
CPROFILE=-p 
CUDACC= 
CUDACCVERSION= 
CUDACDEBUG=-g $(addprefix $(CUDACDEFINE),_DEBUG) 
CUDACDEFINE=-D 
CUDACFLAGS= 
CUDACOPT= 
CUDACOPT0=-O0 
CUDACOPT1=-O1 
CUDACOPT2=-O2 
CUDACOPT3=-O3 
CUDACPROFILE=-p 
CXX=/pub/hpc/module/compilers/intel/xe2015/composer_xe_2015.0.090/bin/intel64/icpc 
CXXFLAGS=$(CFLAGS) 
DOXYGEN=/bin/doxygen 
ECHO=/bin/echo 
EXPORT=export 
F90FLAGS=-stand f03 
FC=/pub/hpc/module/compilers/intel/xe2015/composer_xe_2015.0.090/bin/intel64/ifort 
FCVERSION=15.0.0 
FDEBUG=-g $(addprefix $(FDEFINE),_DEBUG) 
FDEFINE=-D 
FFLAGS=-i8 -pc64 -auto -warn nousage -align array32byte -cxxlib 
FLDFLAGS= 
FOPT=-O3 
FOPT0=-O0 
FOPT1=-O1 
FOPT2=-O2 
FOPT3=-O3 
FPROFILE=-p 
FSTATIC= 
HOSTFILE_FORMAT=%N 
INSTALL_FILES_EXTRA=src/openmpi-install/bin/mpirun 
src/openmpi-install/bin/orterun 
INSTBIN= 
INST_PL=0 
INTEGER=8 
LAPACKLIB= 
LATEX2HTML= 
LAUNCHER=/home/polly/molpro/TEST/Molpro.2012.1.18.par/src/openmpi-install/bin/mpirun 
--mca mpi_warn_on_fork 0 -machinefile %h -np %n %x 
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 
LD_ENVNAME=LD_LIBRARY_PATH 
LIBRARY_SUFFIX=a 
LIBS=-lpthread 
/home/polly/molpro/TEST/Molpro.2012.1.18.par/src/boost-install/lib/libboost_system.a 
/home/polly/molpro/TEST/Molpro.2012.1.18.par/src/boost-install/lib/libboost_thread.a 
-lrt 
LN=ln -s 
MACROS=MOLPRO NDEBUG MOLPRO_f2003 MOLPRO_bug3990 MPI2 HAVE_BOOST_THREADS 
HAVE_SSE2 _I8_ MOLPRO_INT=8 BLAS_INT=8 LAPACK_INT=8 MOLPRO_AIMS 
MOLPRO_NECI _MOLCAS_MPP_ MOLPRO_BLAS MOLPRO_LAPACK 
MAKEDEPEND_OPTIONS= 
MAKEINDEX= 
MAPLE= 
MAX_INCREMENT_LIBRARY=0 
MKDIR=mkdir -p 
MODULE_FLAG=-I 
MODULE_SUFFIX=mod 
MPILIB=-I/home/polly/molpro/TEST/Molpro.2012.1.18.par/src/openmpi-install/lib 
-Wl,-rpath 
-Wl,/home/polly/molpro/TEST/Molpro.2012.1.18.par/src/openmpi-install/lib 
-Wl,--enable-new-dtags -L/home/polly/molpro/TEST\ 
/Molpro.2012.1.18.par/src/openmpi-install/lib -lmpi_usempif08 
-lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi -lopen-rte -lopen-pal -lm 
-lpciaccess -ldl -lrt -losmcomp -libverbs -lrdmacm -lutil -lpsm_infinipath 
MPPLIB= 
OBJECT_SUFFIX=o 
OPT0=B88.F copyc6.F 
OPT1=explicit_util.F avcc.F koopro4.F dlaed4.F frequencies.F optg.F 
OPT2=tstfnc.F dftgrid.F mrf12_singles.F90 basis_integral_shells.F 
integrals.F90 geminal.F surface.F gcc.F90 
OPT3= 
PAPER=a4paper 
PARSE=parse-Linux-x86_64-i8.o 
PDFLATEX= 
PNAME=molprop_2012_1_Linux_x86_64_i8 
PREFIX=/usr/local/molpro/molprop_2012_1_Linux_x86_64_i8 
PTSIZE=11 
PYTHON=/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=/bin/xmllint --noout --schema 
XSLT=/bin/xsltproc 
YACC=bison -b y 

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

We encounter the problem, that when 2 MOLPRO jobs run on one node 
with 8 processors each, they run on the same 8 processors already 
allocated by 
thge first job, although there are still 56 free processors on the machine. 

Any suggestions how to solve the problem? 

Best regards, 
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 

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

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

********************************************************************* 

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