[molpro-user] MPI Molpro 2009.1/2 on MacPro i7

Kirk Peterson kipeters at wsu.edu
Tue Aug 3 16:42:35 BST 2010


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
>> 
>> 
>> 
>> _______________________________________________
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>> Molpro-user at molpro.net
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