[molpro-user] guess_orbital question

Thu Jun 10 21:16:06 BST 2010

hi andy, 

we know about the problem with 3.2.2 (or, we now know about it, having lost quite a bit of time yesterday before we figured this out).

here's the CONFIG file

# MOLPRO CONFIG generated at Thu Jun 10 10:20:01 EDT 2010, for host mha-macpro3.umd.edu

CONFIGURE_OPTIONS="-mpp" "-mppbase" "/usr/local/mpich2-1.2.1p1_nemesis/include" "-i8" "-mpp" "-mppbase" "/usr/local/mpich2-1.2.1p1_nemesis/include" "-i8" "-gforker" "-var" "INSTBIN=/opt/molpro2009.1/bin"

AR=ar
ARCHNAME=Darwin/x86_64
ARFLAGS=-rS
AWK=awk
BIBTEX=
BLASLIB=-L/Library/Frameworks/Intel_MKL.framework/Libraries/em64t -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
BUILD=p
CAT=cat
CC=/usr/bin/gcc
CCVERSION=4.2.1
CC_FRONT=
CDEBUG=-g
CDEFINE=-D
CFLAGS=-m64 -DMOLPROC_PAR -DINT64 -DZLIB
CLEARSPEEDLIB=
CMPPINCLUDE=/usr/local/mpich2-1.2.1p1_nemesis/include
COPT=-O3
COPT0=-O0
COPT1=-O1
COPT2=-O2
COPT3=-O3
CP=cp -p
CPROFILE=-p
CSCN=cscn
CSFLAGS=-O3 -I. --dynamic
C_OPT0=
C_OPT1=
C_OPT2=
C_OPT3=
DOXYGEN=
ECHO=/bin/echo
EXPORT=export
F90FLAGS=
FC=/opt/intel/Compiler/11.1/088/bin/intel64/ifort
FCVERSION=11.1.088
FDEBUG=-g
FDEFINE=-D
FFLAGS=-i8 -r8 -pc64 -auto -Vaxlib
FOPT=-O3
FOPT0=-O0
FOPT1=-O1
FOPT2=-O2
FOPT3=-O3
FPP=-fpp
FPROFILE=-p
FSTATIC=
FTCFLAGS=molpro unix unix-i8 Darwin lapack sf eaf mpi-io mpi2 mpp blas1 blas2 blas3
F_OPT0=explicit_util.f
F_OPT1=koopro4.F rmp2_f12_drv2.f90
F_OPT2=integrals.f90 basis_integral_shells.f geminal.f
F_OPT3=
GROUPPOS=4
HDF5=
HOSTFILE_FORMAT=
INSTBIN=/opt/molpro2009.1/bin
INSTHTML=/Users/mha/public_html/molpro/molpro2009.1
INSTLIB=/usr/local/lib/molprop_2009_1_Darwin_x86_64_i8
INTEGER=8
LAPACKLIB=
LATEX2HTML=
LAUNCHER=/usr/local/mpich2-1.2.1p1_nemesis/bin/mpiexec -np %n %x
LD_ENV=/Library/Frameworks/Intel_MKL.framework/Libraries/em64t
LD_ENVNAME=DYLD_LIBRARY_PATH
LIBRARY_SUFFIX=a
LIBS=-lstdc++ -lz
LIBS_FRONT=
LINKOPT=-Wl,-framework,CoreFoundation -Wl,-framework,IOKit
LINKOPT_FRONT=
LN=ln -s
LSFULL=ls -l
MACROS=MOLPRO MOLPRO_ifort MPI2 _I8_ LAPACK_INT=8 _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_SHAREDLIB=0
MOLPRO_UNROLL=2
MPILIB=-pc 64 -auto -I/usr/local/mpich2-1.2.1p1_nemesis/include -L/usr/local/mpich2-1.2.1p1_nemesis/lib -L/usr/local/mpich2-1.2.1p1_nemesis/lib -lpmpich -lmpich -lopa -lpthread
MPPLIB=
OBJECT_SUFFIX=o
OWNERPOS=3
PAPER=a4paper
PARSE=parse-Darwin-x86_64-i8.o
PATCHER=patcher.exe
PDFLATEX=
PNAME=molprop_2009_1_Darwin_x86_64_i8
PTSIZE=11
RANLIB=ranlib -c
RM=rm -rf
SHAREDLIBFLAGS=
SHAREDLIBSUFFIX=dylib
SHELL=/bin/sh
STRIP=echo WARNING, strip not used; true
TAR=tar -cf
UNTAR=tar -xf
VERSION=2009.1
XSD=/usr/bin/xmllint --noout --schema
XSLT=/usr/bin/xsltproc
YACC=bison -b y

.SUFFIXES:
MAKEFLAGS+=-r

On Jun 10, 2010, at 2:57 PM, Andy May wrote:

> Millard,
> 
> I have tested Molpro 2009.1 PL 33 within the past week on a system which
> matches all of the details you mention, and there were no problems.
> Could you send the CONFIG file associated with the build so I can see if
> there are any subtle differences?
> 
> Can I check which version of xcode you are using? ifort 11.1 is not
> compatible with xcode 3.2.2, see:
> 
> http://software.intel.com/en-us/articles/intel-fortran-for-mac-os-x-incompatible-with-xcode-322/
> http://software.intel.com/en-us/articles/performance-tools-for-software-developers-compatibility-of-intel-compiler-for-mac-os-x-and-xcode/
> 
> for details (there is a note at http://www.molpro.net/supported/).
> 
> Best wishes,
> 
> Andy
> 
> On 10/06/10 19:27, millard alexander wrote:
>> we've run into a slight problem.  we've just installed molpro2009.1
>> (FCVERSION : 11.1.088) , patch level 33 on a mac-pro under osx 10.6.3
>> 
>> all tests work fine except for the following jobs
>> Cs_DKH10 Cs_DKH3 Cs_DKH8
>> Cs_DKH2 Cs_DKH4 Cs_nr
>> Cs_DKH2_standard Cs_DKH7 coreocc
>> 
>> the errors in these jobs are all the same:
>> 
>> Guess basis ORBITAL not found. No density guess!
>> 
>> this originates from the command:   HF,guess_basis=ORBITAL  or
>> RHF,guess_basis=ORBITAL
>> 
>> if we eliminate the "guess_basis=ORBITAL" part of the command, then the
>> jobs run without error and give the same answers are the result of a
>> previous test, which we did with an older version of molpro2009.1 (patch
>> level 0) compiled with an older version of ifort ( FCVERSION : 11.0.064)
>> 
>> suggestions or comments?
>> ---
>> millard alexander, distinguished university professor
>> department of chemistry and biochemistry 
>>    institute for physical science and technology
>> university of maryland, college park, maryland, 20742-2021, usa
>> tel:  +1.301.405.1823   fax:  +1.301.314.9121
>> website:   www2.chem.umd.edu/groups/alexander
>> <http://www2.chem.umd.edu/groups/alexander/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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20100610/6f3dfbb1/attachment.html>