[molpro-user] MPI Molpro 2009.1/2 on MacPro i7
Łukasz Rajchel
lrajchel1981 at gmail.com
Tue Aug 3 21:44:48 BST 2010
Kirk,
indeed that did the job, i.e. using the workaround suggested by Intel:
http://software.intel.com/en-us/articles/intel-fortran-for-mac-os-x-incompatible-with-xcode-322/
Thus, Molpro MPI compiles and works fine on iMac i7 with the following
configure options:
./configure -gcc -ifort -var FFLAGS=-use-asm -mpp -mppbase /usr/local/
ga/ga-4-3-2 -gforker
Best regards,
Łukasz Rajchel
On Aug 3, 2010, at 11:42 AM, Kirk Peterson wrote:
> Łukasz,
>
> as Andy mentions, there is an incompatibility of the Intel compiler
> with the latest xcode. One can fix
> this by including the following in your configure options: -var
> FFLAGS=-use-asm
> This worked fine for me and I haven't noticed any performance hits.
>
> best wishes,
>
> Kirk
>
> On Aug 3, 2010, at 12:25 AM, Andy May wrote:
>
>> Łukasz,
>>
>> The first problem (incompatibility with icc) we know about. On
>> Linux if
>> one builds object files with GCC then other C compilers can easily
>> link
>> against them. This is not the case on Mac, so one must always use
>> GCC.
>> This should cause no real problems since there is very little C
>> code in
>> Molpro at present, so any performance gain would be minimal.
>>
>> The second problem is not related to Molpro, but rather Intel's
>> compilers, which are not compatible with the latest xcode. See this
>> previous post:
>>
>> http://www.molpro.net/pipermail/molpro-user/2010-June/003784.html
>>
>> Best wishes,
>>
>> Andy
>>
>> On 03/08/10 08:07, Łukasz Rajchel wrote:
>>> Dear Molpro users,
>>>
>>> I've compiled both Molpro 2009.1 and 2009.2 (patchlevel 1583) on
>>> MacPro i7. I've used the MacPorts' MPICH2 library and GA-4-3-2. I
>>> have
>>> used two sets of compilers:
>>>
>>> 1 gnu (gcc + gfortran),
>>> 2 Intel (icc + ifort).
>>>
>>> The gnu installation worked well and Molpro's running allright.
>>> However, I came across some problems using Intel compilers.
>>>
>>> First, I couldn't use both icc and ifort. More specifically, using
>>>
>>> FC=/opt/intel/Compiler/11.1/088/bin/intel64/ifort
>>> CC=/opt/intel/Compiler/11.1/088/bin/intel64/icc
>>>
>>> I got the following message at the config stage:
>>>
>>> ----------------------------------------------
>>> unable to link with parse object using:
>>>
>>> /opt/intel/Compiler/11.1/088/bin/intel64/ifort -i8 -r8 -pc64 -
>>> auto -
>>> Vaxlib -vec-report0 -cxxlib -O0 -lz
>>>
>>> Please check the compiler is working, flags are correct and all
>>> libraries are present
>>>
>>> failed to determine PARSE
>>> ----------------------------------------------
>>>
>>> Then I tried to compile Molpro with gcc/ifort combination, and it
>>> worked, with the following CONFIG:
>>>
>>> ----------------------------------------------
>>> # MOLPRO CONFIG generated at Mon Aug 2 20:31:28 EDT 2010, for host
>>> goose.seb.oakland.edu
>>>
>>> CONFIGURE_OPTIONS="-gcc" "-ifort" "-mpp" "-mppbase" "/usr/local/ga/
>>> ga-4-3-2" "-gforker" "-var" "BLASLIB=-L/Library/Frameworks/
>>> Intel_MKL.framework/Libraries/em64t /Library/Frameworks/
>>> Intel_MKL.framework/Libraries/em64t/libmkl_solver_ilp64.a -
>>> lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -openmp - lpthread"
>>> "-
>>> var" "INSTBIN=exec" "-var" "INSTLIB=aux" "-var" "INSTHTML=manual"
>>>
>>> AR=ar
>>> ARCHNAME=Darwin/x86_64
>>> ARFLAGS=-rS
>>> AWK=awk
>>> BIBTEX=
>>> BLASLIB=-L/Library/Frameworks/Intel_MKL.framework/Libraries/em64t /
>>> Library/Frameworks/Intel_MKL.framework/Libraries/em64t/
>>> libmkl_solver_ilp64.a -lmkl_intel_ilp64 -lmkl_intel_thread -
>>> lmkl_core -
>>> openmp -lpthread
>>> BUILD=p
>>> CAT=cat
>>> CC=/usr/bin/gcc
>>> CCVERSION=4.2.1
>>> CC_FRONT=
>>> CDEBUG=-g
>>> CDEFINE=-D
>>> CFLAGS=-m64 -DINT64 -DZLIB
>>> CLEARSPEEDLIB=
>>> CMPPINCLUDE=/usr/local/ga/ga-4-3-2/include
>>> 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
>>> CUDACDEFINE=-D
>>> CUDACFLAGS=
>>> CUDACOPT=
>>> CUDACOPT0=-O0
>>> CUDACOPT1=-O1
>>> CUDACOPT2=-O2
>>> CUDACOPT3=-O3
>>> CUDACPROFILE=-p
>>> CXX=$(CC)
>>> CXXFLAGS=$(CFLAGS)
>>> DOXYGEN=
>>> ECHO=/bin/echo
>>> EXPORT=export
>>> F90FLAGS=
>>> FC=/opt/intel/Compiler/current/bin/intel64/ifort
>>> FCVERSION=11.1
>>> FDEBUG=-g
>>> 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 Darwin lapack mpp blas
>>> HDF5INCLDE=
>>> HDF5LIB=
>>> HOSTFILE_FORMAT=
>>> INSTBIN=exec
>>> INSTHTML=manual
>>> INSTLIB=aux
>>> INTEGER=8
>>> LAPACKLIB=
>>> LATEX2HTML=
>>> LAUNCHER=/opt/local/bin/mpiexec -np %n %x
>>> LD_ENV=/Library/Frameworks/Intel_MKL.framework/Libraries/em64t
>>> LD_ENVNAME=DYLD_LIBRARY_PATH
>>> LIBRARY_SUFFIX=a
>>> LIBS=-lz
>>> LIBS_FRONT=
>>> LINKOPT=-Wl,-framework,CoreFoundation -Wl,-framework,IOKit
>>> LINKOPT_FRONT=
>>> LN=ln -s
>>> MACROS=MOLPRO MOLPRO_ifort GA_TOOLS GA_TCGMSG_MPI _I8_ BLAS_INT=8
>>> LAPACK_INT=8 MOLPRO_FORCE_VECTOR MOLPRO_NEXTSCALAR
>>> MOLPRO_NO_RECURRENCE MOLPRO_NOVECTOR MOLPRO_SHORTLOOP _MOLCAS_MPP_
>>> MAKEDEPEND_OPTIONS=
>>> MAKEINDEX=
>>> MAPLE=
>>> MKDIR=mkdir -p
>>> MODULE_FLAG=-I
>>> MODULE_SUFFIX=mod
>>> MOLPRO_CACHE=12288
>>> MOLPRO_FLOPDGM=0386
>>> MOLPRO_FLOPDGV=5432
>>> MOLPRO_FLOPMXM=5247
>>> MOLPRO_FLOPMXV=2369
>>> MOLPRO_MINDGC=12
>>> MOLPRO_MINDGL=3
>>> MOLPRO_MINDGM=16
>>> MOLPRO_MINDGR=1
>>> MOLPRO_MINDGV=12
>>> MOLPRO_MXMBLK=64
>>> MOLPRO_MXMBLN=64
>>> MOLPRO_UNROLL=2
>>> MPILIB=-pipe -O2 -m64 -L/opt/local/lib -I/opt/local/include/mpich2
>>> -L/
>>> opt/local/lib -L/opt/local/lib -lpmpich -lmpich -lopa -lpthread
>>> MPPLIB=-L/usr/local/ga/ga-4-3-2/lib/MACX64 -ltcgmsg-mpi -lglobal -
>>> lma -
>>> lpario -larmci
>>> OBJECT_SUFFIX=o
>>> OPT0=explicit_util.f copyc6.f
>>> OPT1=koopro4.F rmp2_f12_drv2.f90
>>> OPT2=integrals.f90 basis_integral_shells.f geminal.f
>>> OPT3=
>>> PAPER=a4paper
>>> PARSE=parse-Darwin-x86_64-i8.o
>>> PATCHER=patcher.exe
>>> PDFLATEX=
>>> PNAME=molprop_2009_2_Darwin_x86_64_i8
>>> PTSIZE=11
>>> RANLIB=ranlib -c
>>> RM=rm -rf
>>> SHELL=/bin/sh
>>> STRIP=echo WARNING, strip not used; true
>>> SUFFIXES=f F f90 c cpp
>>> TAR=tar -cf
>>> UNTAR=tar -xf
>>> VERSION=2009.2
>>> XSD=/opt/local/bin/xmllint --noout --schema
>>> XSLT=/opt/local/bin/xsltproc
>>> YACC=bison -b y
>>>
>>> .SUFFIXES:
>>> MAKEFLAGS+=-r
>>>
>>> ----------------------------------------------
>>>
>>> The compilation was succesful, however, the resulting Molpro
>>> executable doesn't work. When I try to run Molpro, I get the errors:
>>>
>>> ----------------------------------------------
>>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>>> Image PC Routine Line
>>> Source
>>> molpro.exe 000000010044997A Unknown Unknown
>>> Unknown
>>> molpro.exe 00000001004046DD Unknown Unknown
>>> Unknown
>>> molpro.exe 000000010048FEB2 Unknown Unknown
>>> Unknown
>>> molpro.exe 0000000100000FDC Unknown Unknown
>>> Unknown
>>> molpro.exe 0000000100000F74 Unknown Unknown
>>> Unknown
>>> ----------------------------------------------
>>>
>>> I tried to compile Molpro with MPICH2 (no GA) and sequential MKL
>>> (i.e., MPI only), the results were the same. I know the error is not
>>> particularly informative, but maybe someone has had a similar
>>> problem
>>> and has a workaround.
>>>
>>> Thank you very much for your kind answers,
>>>
>>> best regards,
>>>
>>> Łukasz Rajchel
>>> Quantum Chemistry Laboratory
>>> Warsaw University
>>> http://tiger.chem.uw.edu.pl/staff/lrajchel/index.html
>>>
>>>
>>>
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>
More information about the Molpro-user
mailing list