[molpro-user] Building Molpro 2012.1.5 in parallel with Intel MPI

Tue Nov 5 14:41:20 GMT 2013

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

=====  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)