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

[Łukasz Rajchel]

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