[molpro-user] Problems with a large eom-ccsd calculation
Tatiana Korona
tania at tiger.chem.uw.edu.pl
Thu Apr 21 18:42:44 BST 2011
Dear Evgeniy,
EOM-CCSD needs more memory for intermediates than the ground state CCSD, but it
is suspicious that it needs so much in your case. I will investigate this. Sorry
for the delayed answer.
Best wishes,
Tatiana
On Mon, 11 Apr 2011, Evgeniy Gromov wrote:
> Dear Manhui,
>
> The calculation crashed again at the same spot as before, i.e.
> directly after finishing the ccsd step. This time there was
> an error message (in the err file):
>
> Last System Error Message from Task 8:: Cannot allocate memory
> application called MPI_Abort(MPI_COMM_WORLD, -1332675796) - process 9
>
> This time I set up memory to 1600m (16gb is per node) and 1 process
> per node. Just in case, attached are the input and output files.
>
> Best regards,
> Evgeniy
>
> Manhui Wang wrote:
>> Dear Evgeniy,
>>
>> Have you built a working Molpro2010.1 with GA 5-0-2 now? Does your job
>> work with the GA-Molpro?
>>
>> Best wishes,
>> Manhui
>>
>> Manhui Wang wrote:
>>> Dear Evgeniy,
>>>
>>> Just remind you that when configure GA
>>>
>>> ./configure --with-tcgmsg --with-mpi="-ldl
>>> -I/software/intel/mpi/4.0.0.025/intel64/include
>>> -L/software/intel/mpi/4.0.0.025/intel64/lib -lmpi -lmpigf -lmpigi
>>> -lpthread
>>> -lrt" --with-openib="/usr/lib64 -libverbs -I/usr/include/infiniband"
>>> F77=ifort CC=icc CXX=icpc --prefix=${GA_path}-install
>>>
>>> the content of --with-mpi=" " comes from MPI link options (eg, mpiifort
>>> -show, mpiifort -link_info, mpif90 -show), and you might have to replace
>>> this with your own's .
>>>
>>> Best wishes,
>>> Manhui
>>>
>>>
>>>
>>> Evgeniy Gromov wrote:
>>>> Manhui,
>>>>
>>>> Thanks for your help.
>>>> Ok, molpro configure finally passed. The problem was
>>>> that I followed the manual where it is said that ga_libs
>>>> should be in lib/LINUX64 (new ga put libs in /ga-path/lib.)
>>>> Well, I did't recompile the whole code, only the libraries.
>>>> And the new binary still does not work. I will try to recompile
>>>> the code completely. Maybe it helps.
>>>>
>>>> Best wishes,
>>>> Evgeniy
>>>>
>>>> Manhui Wang wrote:
>>>>> Dear Evgeniy,
>>>>>
>>>>> Evgeniy Gromov wrote:
>>>>>> Dear Manhui,
>>>>>>
>>>>>> GA runs OK (I did test.x for 16 CPUs).
>>>>>> To run molpro configure in the fresh molpro2010.1
>>>>>> I use your example (with the corrected paths):
>>>>>>
>>>>>> ./configure -batch -icc -ifort -mpp -mppbase
>>>>>> /bwfs/scratch/temphomes/hd/f81/prog/ga-5-0-2 -var LIBS="-libverbs"
>>>>>> -blaspath /opt/bwgrid/compiler/intel/ct_4.0/mkl/10.2.5.035/lib/em64t
>>>>>>
>>>>>> molpro configure crashes then after the following:
>>>>>>
>>>>>> ga_GA_MP_LIBS = -lmpi -lmpigf -lmpigi -lpthread
>>>>>> ga_GA_MP_LDFLAGS =
>>>>>> -L/opt/bwgrid/compiler/intel/ct_4.0/impi/4.0.0.028/intel64/lib
>>>>>> ga_GA_MP_CPPFLAGS =
>>>>>> -I/opt/bwgrid/compiler/intel/ct_4.0/impi/4.0.0.028/intel64/include
>>>>>> ga_TARGET = LINUX64
>>>>>> ga_MSG_COMMS = TCGMSGMPI
>>>>>> ga_prefix = /bwfs/scratch/temphomes/hd/f81/ga-5-0-2-install
>>>>>>
>>>>>> MPPLIB=
>>>>>> parallel build specified but unable to find Global Arrays
>>>>> It is trying to find the generated GA lib files in directory
>>>>> /path/ga-5-0-2-install/lib/
>>>>>
>>>>> A typical examples:
>>>>> ls /mypatch/ga-5-0-2-install/lib/
>>>>> libarmci.a libarmci.la libga.a libga.la
>>>>>
>>>>> Best wishes,
>>>>> Manhui
>>>>>
>>>>>> Result so far of configure written to CONFIG.errout
>>>>>>
>>>>>>
>>>>>>
>>>>>>
>>>>>>
>>>>>>
>>>>>> Apperently molpro configure finds the config.log in the ga-5-0-2
>>>>>> directory. But what it needs then I don't understand. What is
>>>>>> this MPPLIB ?
>>>>>>
>>>>>> Best,
>>>>>> Evgeniy
>>>>>>
>>>>>>
>>>>>>
>>>>>> Manhui Wang wrote:
>>>>>>> Dear Evgeniy,
>>>>>>>
>>>>>>> Could you please check your GA is working properly?
>>>>>>> Could you please provide more details about how do you run configure
>>>>>>> in
>>>>>>> a fresh Molpro2010.1 PL20?
>>>>>>>
>>>>>>> Best wishes,
>>>>>>> Manhui
>>>>>>>
>>>>>>> Evgeniy Gromov wrote:
>>>>>>>> Dear Manhui,
>>>>>>>>
>>>>>>>> If I specify the original GA directory configure cannot find some
>>>>>>>> libraries whatever and crashes:
>>>>>>>>
>>>>>>>> ga_GA_MP_LIBS = -lmpi -lmpigf -lmpigi -lpthread
>>>>>>>> ga_GA_MP_LDFLAGS =
>>>>>>>> -L/opt/bwgrid/compiler/intel/ct_4.0/impi/4.0.0.028/intel64/lib
>>>>>>>> ga_GA_MP_CPPFLAGS =
>>>>>>>> -I/opt/bwgrid/compiler/intel/ct_4.0/impi/4.0.0.028/intel64/include
>>>>>>>> ga_TARGET = LINUX64
>>>>>>>> ga_MSG_COMMS = TCGMSGMPI
>>>>>>>> ga_prefix = /bwfs/scratch/temphomes/hd/f81/ga-5-0-2-install
>>>>>>>>
>>>>>>>> MPPLIB=
>>>>>>>> parallel build specified but unable to find Global Arrays
>>>>>>>>
>>>>>>>>
>>>>>>>> It looks like the structure of the GA directory has been changed
>>>>>>>> in the latest release. At least there is neither include no lib
>>>>>>>> directories in the GA directory. Should I take some older GA realese
>>>>>>>> then? Which one?
>>>>>>>>
>>>>>>>> Best,
>>>>>>>> Evgeniy
>>>>>>>>
>>>>>>>> Manhui Wang wrote:
>>>>>>>>> Dear Evgeniy,
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> It appears your CONFIG is not right. As I mentioned in previous
>>>>>>>>> email:
>>>>>>>>>
>>>>>>>>> ./configure -batch -icc -ifort -blaspath
>>>>>>>>> /software/intel/mkl/10.2.5.035/lib/em64t -mpp -mppbase ${GA_path}
>>>>>>>>> -var
>>>>>>>>> LIBS="-libverbs"
>>>>>>>>>
>>>>>>>>> Please note ${GA_path} is not the GA installation directory, but the
>>>>>>>>> original GA directory where you type"configure...make". Molpro
>>>>>>>>> configure
>>>>>>>>> takes some info from ${GA_path} to determine the GA mode and the
>>>>>>>>> underlying MPI library etc.
>>>>>>>>> -var LIBS="-libverbs" will enable IntelMPI to be linked with
>>>>>>>>> Infiniband
>>>>>>>>> library if your IntelMPI on the machine can't do this automatically.
>>>>>>>>> Once the CONFIG is generated, we don't recommend to modify it
>>>>>>>>> manually
>>>>>>>>> since it may introduce unexpected problems.
>>>>>>>>>
>>>>>>>>> Best wishes,
>>>>>>>>> Manhui
>>>>>>>>>
>>>>>>>>> Evgeniy Gromov wrote:
>>>>>>>>>> Dear Manhui,
>>>>>>>>>>
>>>>>>>>>> Thanks for your response.
>>>>>>>>>> There is unfortunately no progress with GA. I compiled molpro
>>>>>>>>>> but the binary doesn't work at all, although the compilation
>>>>>>>>>> went OK. There is somehow again no ABDATA in lib, but it doesn't
>>>>>>>>>> complain to that. What it complains looks strange:
>>>>>>>>>>
>>>>>>>>>> Attempting to use an MPI routine before initializing MPICH
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>> Well I used intel MPI and I don't understand why it refers to
>>>>>>>>>> MPICH.
>>>>>>>>>>
>>>>>>>>>> Just in case my CONFIG looks the following:
>>>>>>>>>>
>>>>>>>>>> # MOLPRO CONFIG generated at Di 5. Apr 10:21:18 CEST 2011, for host
>>>>>>>>>> frbw3
>>>>>>>>>>
>>>>>>>>>> CONFIGURE_OPTIONS="-i8" "-openmp" "-icc" "-ifort" "-nohdf5"
>>>>>>>>>> "-nocuda"
>>>>>>>>>> "-mpp" "-mppbase" "/bwfs/scratch/temphomes/hd/f81/ga-5-0-2-install"
>>>>>>>>>> "-blaspath"
>>>>>>>>>> "/opt/bwgrid/compiler/intel/ct_4.0/mkl/10.2.5.035/lib/em64t"
>>>>>>>>>>
>>>>>>>>>> AR=ar
>>>>>>>>>> ARCHNAME=Linux/x86_64
>>>>>>>>>> ARFLAGS=-rS
>>>>>>>>>> AWK=awk
>>>>>>>>>> BIBTEX=/usr/bin/bibtex
>>>>>>>>>> BLASLIB=-L/opt/bwgrid/compiler/intel/ct_4.0/mkl/10.2.5.035/lib/em64t
>>>>>>>>>> -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
>>>>>>>>>> BUILD=p
>>>>>>>>>> CAT=cat
>>>>>>>>>> CC=/opt/bwgrid/compiler/intel/ct_4.0/Compiler/11.1/072/bin/intel64/icc
>>>>>>>>>>
>>>>>>>>>> CCVERSION=11.1
>>>>>>>>>> CC_FRONT=
>>>>>>>>>> CDEBUG=-g $(addprefix $(CDEFINE),_DEBUG)
>>>>>>>>>> CDEFINE=-D
>>>>>>>>>> CFLAGS=-ftz -vec-report0 -DINT64 -DZLIB -openmp
>>>>>>>>>> CLEARSPEEDLIB=
>>>>>>>>>> CMPPINCLUDE=/bwfs/scratch/temphomes/hd/f81/ga-5-0-2-install/include
>>>>>>>>>> COPT=-O2
>>>>>>>>>> COPT0=-O0
>>>>>>>>>> COPT1=-O1
>>>>>>>>>> COPT2=-O2
>>>>>>>>>> COPT3=-O3
>>>>>>>>>> CP=cp -p
>>>>>>>>>> CPROFILE=-p
>>>>>>>>>> CSCN=cscn
>>>>>>>>>> CSFLAGS=-O3 -I. --dynamic
>>>>>>>>>> CUDACC=
>>>>>>>>>> CUDACCVERSION=
>>>>>>>>>> CUDACDEBUG=-g $(addprefix $(CUDACDEFINE),_DEBUG)
>>>>>>>>>> CUDACDEFINE=-D
>>>>>>>>>> CUDACFLAGS=
>>>>>>>>>> CUDACOPT=
>>>>>>>>>> CUDACOPT0=-O0
>>>>>>>>>> CUDACOPT1=-O1
>>>>>>>>>> CUDACOPT2=-O2
>>>>>>>>>> CUDACOPT3=-O3
>>>>>>>>>> CUDACPROFILE=-p
>>>>>>>>>> CXX=/opt/bwgrid/compiler/intel/ct_4.0/Compiler/11.1/072/bin/intel64/icpc
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>> CXXFLAGS=$(CFLAGS)
>>>>>>>>>> DOXYGEN=/usr/bin/doxygen
>>>>>>>>>> ECHO=echo
>>>>>>>>>> EXPORT=export
>>>>>>>>>> F90FLAGS=
>>>>>>>>>> FC=/opt/bwgrid/compiler/intel/ct_4.0/Compiler/11.1/072/bin/intel64/ifort
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>> FCVERSION=11.1
>>>>>>>>>> FDEBUG=-g $(addprefix $(FDEFINE),_DEBUG)
>>>>>>>>>> FDEFINE=-D
>>>>>>>>>> FFLAGS=-i8 -r8 -pc64 -auto -Vaxlib -vec-report0 -cxxlib -openmp
>>>>>>>>>> FOPT=-O3
>>>>>>>>>> FOPT0=-O0
>>>>>>>>>> FOPT1=-O1
>>>>>>>>>> FOPT2=-O2
>>>>>>>>>> FOPT3=-O3
>>>>>>>>>> FPP=-fpp
>>>>>>>>>> FPROFILE=-p
>>>>>>>>>> FSTATIC=
>>>>>>>>>> FTCFLAGS=molpro unix unix-i8 Linux lapack mpp blas
>>>>>>>>>> HDF5INCLDE=
>>>>>>>>>> HDF5LIB=
>>>>>>>>>> HOSTFILE_FORMAT=
>>>>>>>>>> INSTBIN=/bwfs/scratch/temphomes/hd/f81/molpro2010.1-install/bin
>>>>>>>>>> INSTHTML=/bwfs/scratch/temphomes/hd/f81/molpro2010.1-install/html
>>>>>>>>>> INSTLIB=/bwfs/scratch/temphomes/hd/f81/molpro2010.1-install/lib/molprop_2010_1_Linux_x86_64_i8
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>> INST_PL=0
>>>>>>>>>> INTEGER=8
>>>>>>>>>> LAPACKLIB=
>>>>>>>>>> LATEX2HTML=
>>>>>>>>>> LAUNCHER=/opt/bwgrid/mpi/mpiexec/0.84/bin/mpiexec -n %n %x
>>>>>>>>>> LD_ENV=/opt/bwgrid/compiler/intel/ct_4.0/Compiler/11.1/072/lib/intel64:/opt/bwgrid/compiler/intel/ct_4.0/mkl/10.2.5.035/lib/em64t
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>> LD_ENVNAME=LD_LIBRARY_PATH
>>>>>>>>>> LIBRARY_SUFFIX=a
>>>>>>>>>> LIBS=-lz
>>>>>>>>>> LIBS_FRONT=
>>>>>>>>>> LINKOPT=
>>>>>>>>>> LINKOPT_FRONT=
>>>>>>>>>> LN=ln -s
>>>>>>>>>> MACROS=MOLPRO MOLPRO_ifort MOLPRO_f2003 GA_TOOLS GA_
>>>>>>>>>> GA_VERSION_GE_5
>>>>>>>>>> _I8_ BLAS_INT=8 LAPACK_INT=8 MOLPRO_FORCE_VECTOR MOLPRO_NEXTSCALAR
>>>>>>>>>> MOLPRO_NO_RECURRENCE MOLPRO_NOVECTOR MOLPRO_SHORTLOOP _MOLCAS_MPP_
>>>>>>>>>> MAKEDEPEND_OPTIONS=
>>>>>>>>>> MAKEINDEX=/usr/bin/makeindex
>>>>>>>>>> MAPLE=
>>>>>>>>>> MKDIR=mkdir -p
>>>>>>>>>> MODULE_FLAG=-I
>>>>>>>>>> MODULE_SUFFIX=mod
>>>>>>>>>> MPILIB=-L/opt/bwgrid/compiler/intel/ct_4.0/impi/4.0.0.028/intel64/lib
>>>>>>>>>>
>>>>>>>>>> -lmpi -lmpigf -lmpigi -lpthread -L/usr/lib64 -libverbs -libcommon
>>>>>>>>>> -libumad -lpthread
>>>>>>>>>> MPPLIB=-L/bwfs/scratch/temphomes/hd/f81/ga-5-0-2-install/lib/LINUX64
>>>>>>>>>> -lga -larmci
>>>>>>>>>> OBJECT_SUFFIX=o
>>>>>>>>>> OPT0=copyc6.f
>>>>>>>>>> OPT1=nevpt2_optrpc.f explicit_util.f artwo2.f drv2el_l3ext_lmp2g.f
>>>>>>>>>> drv2el_l3ext_cen.f rmp2_f12_drv2.f90 ri_lmp2g.f df_llmp2.f
>>>>>>>>>> readdump.f
>>>>>>>>>> OPT2=integrals.f90 RL4gen1.f basis_integral_shells.f
>>>>>>>>>> OPT3=
>>>>>>>>>> PAPER=a4paper
>>>>>>>>>> PARSE=parse-Linux-x86_64-i8.o
>>>>>>>>>> PDFLATEX=/usr/bin/pdflatex -halt-on-error
>>>>>>>>>> PNAME=molprop_2010_1_Linux_x86_64_i8
>>>>>>>>>> PTSIZE=11
>>>>>>>>>> RANLIB=ranlib
>>>>>>>>>> RM=rm -rf
>>>>>>>>>> SHELL=/bin/sh
>>>>>>>>>> STRIP=strip
>>>>>>>>>> SUFFIXES=f F f90 F90 c cpp
>>>>>>>>>> TAR=tar -cf
>>>>>>>>>> UNTAR=tar -xf
>>>>>>>>>> VERBOSE=@
>>>>>>>>>> VERSION=2010.1XSD=/usr/bin/xmllint --noout --schema
>>>>>>>>>> XSLT=/usr/bin/xsltproc
>>>>>>>>>> YACC=bison -b y
>>>>>>>>>>
>>>>>>>>>> .SUFFIXES:
>>>>>>>>>> MAKEFLAGS+=-r
>>>>>>>>>> ifneq ($(LD_ENVNAME),)
>>>>>>>>>> $(LD_ENVNAME):=$(LD_ENV):$($(LD_ENVNAME))
>>>>>>>>>> endif
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>> Best regards,
>>>>>>>>>> Evgeniy
>>>>>>>>>>
>>>>>>>>>> Manhui Wang wrote:
>>>>>>>>>>> Dear Evgeniy,
>>>>>>>>>>>
>>>>>>>>>>> I have not checked your output carefully, which shows 800MWord
>>>>>>>>>>> (6.4GB
>>>>>>>>>>> per process):
>>>>>>>>>>>
>>>>>>>>>>> Variable memory set to 800000000 words, buffer space 230000
>>>>>>>>>>> words
>>>>>>>>>>>
>>>>>>>>>>> I run the job with 32 processes on 4 nodes, and it might crash
>>>>>>>>>>> eventually due to lack of memory you mentioned.
>>>>>>>>>>>
>>>>>>>>>>> Could you please update your progress with GA? On my side, I will
>>>>>>>>>>> look
>>>>>>>>>>> into my code related to helper. It might exist a bug which is
>>>>>>>>>>> exposed
>>>>>>>>>>> when very large global data structure is used.
>>>>>>>>>>>
>>>>>>>>>>> Best wishes,
>>>>>>>>>>> Manhui
>>>>>>>>>>>
>>>>>>>>>>>
>>>>>>>>>>>
>>>>>>>>>>> Evgeniy Gromov wrote:
>>>>>>>>>>>> Dear Manhui,
>>>>>>>>>>>>
>>>>>>>>>>>> Many thanks for your help with the compilation problems and
>>>>>>>>>>>> with the problem in the large eom-ccsd calculation.
>>>>>>>>>>>> Sorry I forgot to tell you about the memory. I usually specify
>>>>>>>>>>>> the memory in the command line using -m option. For that large
>>>>>>>>>>>> eom-ccsd job I used 800m (-m800m) because 200m was not enough for
>>>>>>>>>>>> the CCSD step. As I wrote the job passed the CCSD and crashed
>>>>>>>>>>>> in the beginning of the EOM-CCSD. Actually, are you running it
>>>>>>>>>>>> on 1 CPU? I haven't tried it to run on 1 CPU as it will likely
>>>>>>>>>>>> take ages cause many MOs. Well I am going to rerun it using
>>>>>>>>>>>> a new binary compiled with GA.
>>>>>>>>>>>>
>>>>>>>>>>>> Best wishes,
>>>>>>>>>>>> Evgeniy
>>>>>>>>>>>>
>>>>>>>>>>>>
>>>>>>>>>>>> Manhui Wang wrote:
>>>>>>>>>>>>> Dear Evgeniy,
>>>>>>>>>>>>>
>>>>>>>>>>>>> I can't see the error you mentioned with MPI-2 Molpro2010.1
>>>>>>>>>>>>> PL20 so
>>>>>>>>>>>>> far.
>>>>>>>>>>>>> I tried your input without any modification first, and it failed
>>>>>>>>>>>>> immediately because you have not set memory in input (the
>>>>>>>>>>>>> default is
>>>>>>>>>>>>> only 8MWord). I have added
>>>>>>>>>>>>>
>>>>>>>>>>>>> memory,200,m
>>>>>>>>>>>>>
>>>>>>>>>>>>> in input, it appears to work fine so far (still running). Could
>>>>>>>>>>>>> you
>>>>>>>>>>>>> please try the new input on your side?
>>>>>>>>>>>>>
>>>>>>>>>>>>> Best wishes,
>>>>>>>>>>>>> Manhui
>>>>>>>>>>>>>
>>>>>>>>>>>>>
>>>>>>>>>>>>> Evgeniy Gromov wrote:
>>>>>>>>>>>>>> Manhui,
>>>>>>>>>>>>>>
>>>>>>>>>>>>>> I attached wrong files in the previous email. Here are the
>>>>>>>>>>>>>> correct
>>>>>>>>>>>>>> input and output files. In addition I removed all the MO
>>>>>>>>>>>>>> vectors in
>>>>>>>>>>>>>> the output to make the size smaller.
>>>>>>>>>>>>>>
>>>>>>>>>>>>>> Best regards,
>>>>>>>>>>>>>> Evgeniy
>>>>>>>>>>>>>>
>>>>>>>>>>>>>> Manhui Wang wrote:
>>>>>>>>>>>>>>> Dear Evgeniy,
>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>> Could you please provide the inputs/outputs? I will see
>>>>>>>>>>>>>>> whether
>>>>>>>>>>>>>>> I can
>>>>>>>>>>>>>>> reproduce the problem firstly.
>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>> Thanks,
>>>>>>>>>>>>>>> Manhui
>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>> Evgeniy Gromov wrote:
>>>>>>>>>>>>>>>> Dear Molpro Community,
>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>> I faced problems when running a large eom-ccsd calculation
>>>>>>>>>>>>>>>> (466
>>>>>>>>>>>>>>>> MOs,
>>>>>>>>>>>>>>>> no symmetry) with molpro2010.1 in parallel (MPI-2). The
>>>>>>>>>>>>>>>> calculation
>>>>>>>>>>>>>>>> crashed after the CCSD (ground state) step had been done. No
>>>>>>>>>>>>>>>> error
>>>>>>>>>>>>>>>> message was present in the output. In the err file there is
>>>>>>>>>>>>>>>> the
>>>>>>>>>>>>>>>> following diagnostic (though unclear to me):
>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>> ERROR in twosided_helpga_locate_server: over range!
>>>>>>>>>>>>>>>> ilo=1,ihigh=148114575
>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>> Any idea what can be the problem.
>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>> Well, it seems to relate to helper process. I suspect that in
>>>>>>>>>>>>>>>> the
>>>>>>>>>>>>>>>> case
>>>>>>>>>>>>>>>> of GA it would work, although there might be some other
>>>>>>>>>>>>>>>> problems.
>>>>>>>>>>>>>>>> Just in case the same run with 296 MO (another basis set) ran
>>>>>>>>>>>>>>>> fine.
>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>> Also, I would like to thank Manhui for the response to my
>>>>>>>>>>>>>>>> previous
>>>>>>>>>>>>>>>> post:
>>>>>>>>>>>>>>>> "Is there always a helper process in parallel calculations
>>>>>>>>>>>>>>>> with
>>>>>>>>>>>>>>>> molpro2010.1 ?"
>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>> Best regards,
>>>>>>>>>>>>>>>> Evgeniy
>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>>
>>
>
>
> --
> _______________________________________
> Dr. Evgeniy Gromov
> Theoretische Chemie
> Physikalisch-Chemisches Institut
> Im Neuenheimer Feld 229
> D-69120 Heidelberg
> Germany
>
> Telefon: +49/(0)6221/545263
> Fax: +49/(0)6221/545221
> E-mail: evgeniy at pci.uni-heidelberg.de
> _______________________________________
>
>
>
>
Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND
`The man who makes no mistakes does not usually make anything.'
Edward John Phelps (1822-1900)
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