[molpro-user] {SPAM}? Re: guess_orbital question

Andy May MayAJ1 at cardiff.ac.uk
Fri Jun 11 13:46:31 BST 2010


Millard,

Because there was no mention of MPI/GA in your original email I'd
assumed you were building serial Molpro.

Although I have not personally seen these testjobs failing on Mac, my
colleague has recently seen them failing with a new release of a
different MPI flavour on Linux. This was hopefully fixed a few days ago
in Molpro; we are now at PL 34. Could you try again will this latest patch?

I have tried locally, and they appear to work. Here are the details I
used to build:

MPICH2, version 1.2.1p1

./configure --with-device=ch3:nemesis --with-pm=gforker
--prefix=${HOME}/test_ga/mpich2-install FC=ifort --enable-f90 F90=ifort
--enable-cc CC=gcc --enable-cxx CXX=g++
make
make install
export PATH="${HOME}/test_ga/mpich2-install/bin:$PATH"

Molpro 2009.1, PL 34

./configure -batch -ifort -gcc -mpp -mppbase
${HOME}/test_ga/mpich2-install/include -gforker
make

The above should be sufficient to get Molpro working well. If you want
to use GA, these are the settings I used to build the library:

make CC=gcc FC=ifort TARGET=MACX64 USE_MPI=y
MPI_LIB="${HOME}/test_ga/mpich2-install/lib"
MPI_INCLUDE="${HOME}/test_ga/mpich2-install/include" LIBMPI="-lpmpich
-lmpich -lpmpich"

and of course -mppbase should be modified when running Molpro configure.

Hopefully both versions should work fine, of course the first way of
building has the advantage of being slightly simpler.

Best wishes,

Andy

On 10/06/10 21:16, millard alexander wrote:
> 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 <http://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
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> 



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