[molpro-user] Parallel molpro

Thu Oct 13 12:14:47 BST 2011

>> 
>> hi,
>> 
>> I am trying to install molpro on an SGI UV to run in parallel by submitting from a PBS job.
>> I got the LINUX binary 
>> 
>> molpro-mpp-2010.1-24.Linux_x86_64.sh
>> 
>> and installed without problems. When I type
>> /usr/local/packages/molpro/bin/molpro -n 16  fci.test 
>> interactively it runs to completion on 16 processors.
>> However, when I include this line in the PBS job it runs to completion, but only in 1 PE. I read that this has to do with the pre-compiled binaries using GA and needing to access each node with rsh. If this is the case it might not have a solution for us. But just in case I thought I would ask. Also, I am assuming this is mpi and not openmp?
>> (I tried everything). How is one suppose to run it?
>> 
>> Another thing I tried is to compile my own, using MPI. Ideally this is what I would prefer to do, but the test does not run, it dies with 
>> 
>> SORT1 READ         123. AND WROTE         100. INTEGRALS IN      1 RECORDS. CPU TIME:     0.00 SEC, REAL TIME:     0.01 SEC
>> SORT2 READ         100. AND WROTE         120. INTEGRALS IN      1 RECORDS. CPU TIME:     0.01 SEC, REAL TIME:     0.02 SEC
>> 
>> FILE SIZES:   FILE 1:     2.5 MBYTE,  FILE 4:     4.2 MBYTE,   TOTAL:      6.8 MBYTE
>> 
>> OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000
>> ?ERROR IN GLOBAL_DESTROY FOR IHANDLE=       0
>> 
>> GLOBAL ERROR fehler on processor   0            
>> 
>> Here is the CONFIG file: Can someone please tell me what I am missing? thanks so much, Marcela
>> 
>> CONFIGURE_OPTIONS="-mpp" "-mppbase" "/opt/sgi/mpt/mpt-2.04" "-var" "MPPLIB=-lmpi" "-var" "PREFIX=/usr/local/packages/molpro" "-mpp" "-mpp
>> base" "/opt/sgi/mpt/mpt-2.0.4" 
>> 
>> AR=ar
>> ARCHNAME=Linux/x86_64
>> ARFLAGS=-rS
>> AWK=awk
>> BIBTEX=
>> BLASLIB=-L/opt/intel/Compiler/11.1/072/mkl/lib/em64t -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
>> BOOSTVERSION=1_47_0
>> BUILD=p
>> CAT=cat
>> CC=/usr/bin/gcc
>> CCVERSION=4.3
>> CC_FRONT=
>> CDEBUG=-g $(addprefix $(CDEFINE),_DEBUG)
>> CDEFINE=-D
>> CFLAGS=-m64 -Waddress -Wcast-align -Wchar-subscripts -Wcomment -Wdeclaration-after-statement -Wformat -Wimplicit -Wimplicit-function-decl
>> aration -Wimplicit-int -Wmain -Wmissing-braces -Wmultichar -Wnested-externs -Wparentheses -Wpointer-arith -Wpointer-sign -Wreturn-type -W
>> sequence-point -Wsign-compare -Wstrict-aliasing -Wstrict-overflow=1 -Wswitch -Wtrigraphs -Wunknown-pragmas -Wunused-function -Wunused-lab
>> el -Wunused-value -Wunused-variable -Wvolatile-register-var -pedantic -Wno-long-long
>> CLEAN=echo 'target clean only available with git cloned versions, please unpack the tarball again'
>> CLEARSPEEDLIB=
>> CMPPINCLUDE=
>> COPT=-O3
>> COPT0=-O0
>> COPT1=-O1
>> COPT2=-O2
>> COPT3=-O3
>> CP=cp -p
>> CPROFILE=-p
>> CSCN=cscn
>> CSFLAGS=-O3 -I. --dynamic
>> 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=echo
>> EXPORT=export
>> F90FLAGS=-stand f03
>> FC=/opt/intel/Compiler/11.1/072/bin/intel64/ifort
>> FCVERSION=11.1
>> FDEBUG=-g $(addprefix $(FDEFINE),_DEBUG)
>> FDEFINE=-D
>> FFLAGS=-i8 -r8 -pc64 -auto -Vaxlib -vec-report0 -cxxlib
>> FOPT=-O3
>> FOPT0=-O0
>> FOPT1=-O1
>> FOPT2=-O2
>> FOPT3=-O3
>> FPP=-fpp
>> FPROFILE=-p
>> FSTATIC=
>> FTCFLAGS=molpro unix unix-i8 Linux mpp
>> HDF5INCLUDE=
>> HDF5LIB=
>> HOSTFILE_FORMAT=
>> INSTBIN=
>> INST_PL=0
>> INTEGER=8
>> LAPACKLIB=
>> LATEX2HTML=
>> LAUNCHER=
>> LD_ENV=/opt/intel/Compiler/11.1/072/lib/intel64:/opt/intel/Compiler/11.1/072/mkl/lib/em64t
>> LD_ENVNAME=LD_LIBRARY_PATH
>> LIBRARY_SUFFIX=a
>> LIBS=
>> LIBS_FRONT=
>> LINKOPT=
>> LINKOPT_FRONT=
>> LN=ln -s
>> MACROS=MOLPRO MOLPRO_ifort MOLPRO_f2003 _I8_ BLAS_INT=8 LAPACK_INT=8 MOLPRO_FORCE_VECTOR MOLPRO_NEXTSCALAR MOLPRO_NO_RECURRENCE MOLPRO_NO
>> VECTOR MOLPRO_SHORTLOOP _MOLCAS_MPP_ MOLPRO_BLAS MOLPRO_LAPACK
>> MAKEDEPEND_OPTIONS=
>> MAKEINDEX=
>> MAPLE=
>> MKDIR=mkdir -p
>> MODULE_FLAG=-I
>> MODULE_SUFFIX=mod
>> MPILIB=
>> MPPLIB=-lmpi
>> OBJECT_SUFFIX=o
>> OPT0=copyc6.F
>> OPT1=nevpt2_optrpc.F explicit_util.F artwo2.F drv2el_l3ext_lmp2g.F drv2el_l3ext_cen.F rmp2_f12_drv2.F90 ri_lmp2g.F df_llmp2.F readdump.F
>> OPT2=integrals.F90 RL4gen1.F basis_integral_shells.F
>> OPT3=
>> PAPER=a4paper
>> PARSE=parse-Linux-x86_64-i8.o
>> PDFLATEX=
>> PNAME=molprop_2010_1_Linux_x86_64_i8
>> PREFIX=/usr/local/packages/molpro/molprop_2010_1_Linux_x86_64_i8
>> PTSIZE=11
>> RANLIB=ranlib
>> RM=rm -rf
>> SHELL=/bin/sh
>> STRIP=strip
>> SUFFIXES=F F90 c cpp
>> TAR=tar -cf
>> UNTAR=tar -xf
>> VERBOSE=@
>> VERSION=2010.1
>> XSD=/usr/bin/xmllint --noout --schema
>> XSLT=/usr/bin/xsltproc
>> YACC=bison -b y
>> 
>> .SUFFIXES:
>> MAKEFLAGS+=-r
>> MPPLIB=-lmpi
>> OBJECT_SUFFIX=o
>> OPT0=copyc6.F
>> OPT1=nevpt2_optrpc.F explicit_util.F artwo2.F drv2el_l3ext_lmp2g.F drv2el_l3ext_cen.F rmp2_f12_drv2.F90 ri_lmp2g.F df_llmp2.F readdump.F
>> OPT2=integrals.F90 RL4gen1.F basis_integral_shells.F
>> OPT3=
>> PAPER=a4paper
>> PARSE=parse-Linux-x86_64-i8.o
>> PDFLATEX=
>> PNAME=molprop_2010_1_Linux_x86_64_i8
>> PREFIX=/usr/local/packages/molpro/molprop_2010_1_Linux_x86_64_i8
>> PTSIZE=11
>> RANLIB=ranlib
>> RM=rm -rf
>> SHELL=/bin/sh
>> STRIP=strip
>> SUFFIXES=F F90 c cpp
>> TAR=tar -cf
>> UNTAR=tar -xf
>> VERBOSE=@
>> VERSION=2010.1
>> 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
>> 
>> 
>> 
>> 
>>