[CP2K:4648] any known issues for cp2k/2.4 with Openmpi 1.6.5?
cristia... at gmail.com
cristia... at gmail.com
Fri Oct 25 12:39:13 UTC 2013
Hi All,
we could finally compile and install cp2k with openmpi 1.6.5, but it's very
slow because we have to compile with O0!
in this way the benchmark goes fine without exiting with the error :
*** cp_dbcsr_cholesky:cp_dbcsr_cholesky_decompose ***
*** processor 0 :: err=-300 condition FAILED at line 123 ***
and then we have succesfully installed with openmpi 1.7.2 with O1.
Now it's all ok.
Thanks to all!!!
Cristiano
Il giorno lunedì 30 settembre 2013 11:37:38 UTC+2, sassy ha scritto:
>
> Hi Cristiano,
>
> I got version 2.4 compiled with OpenMPI 1.6.5 and gfortran 4.7.2 and ATLAS
> 3.10.0.
>
> However, I also had the problem with the cholesky_decompose like you had.
>
> In the end what I done was either simply changing the number of
> processors/cores I was using and the problem vanished, if I remember
> correctly, or try and use 'random' for the initial guess. It was one of
> the
> two I think to remember.
>
> In any case, yes, it is possible to use OpenMPI 1.6.5 and I am using that
> in
> production as well. I concluded that the cholesky_decompose had nothing to
> do
> wit the the OpenMPI version I was using.
>
> I hope that helps a bit.
>
> All the best from a mild but grey London
>
> Jörg
>
> On Monday 30 September 2013 09:41:44 crist... at gmail.com <javascript:>wrote:
> > Hi!
> > thanks for tyour suggestion
> > I'll try with the 1.7.2 release and then I'll post if everything will go
> in
> > the right way.
> > Cristiano
> >
> > Il giorno venerdì 27 settembre 2013 16:30:22 UTC+2, Ari Paavo Seitsonen
> ha
> >
> > scritto:
> > > Dear Cristiano,
> > >
> > > This might not really help you, but I remember that on the "big"
> > >
> > > computer at our university OpenMPI 1.6.5 gave some error (I don't
> > > remember what the error was though), and thus I still use the version
> > > 1.4.5 when compiling. Did you try with for example version 1.7.2?
> > >
> > > Greetings,
> > >
> > > apsi
> > >
> > > 2013/9/27 <crist... at gmail.com <javascript:>>
> > >
> > >> Hi all,
> > >>
> > >> I've succesfully compiled cp2k.popt with intel openmpi/1.6.5,
> > >> mkl/11.0.1, libint/1.1.4
> > >>
> > >> my arch file (Linux-x86-64-intel.popt):
> > >>
> > >>
> > >> INTEL_LIB = $(INTEL_MKL)/lib/intel64
> > >> INTEL_INC = -I$(INTEL_MKL)/include -I$(INTEL_MKL)/include/fftw
> > >> INTEL_SCALAPACK = -L$(INTEL_LIB) -lmkl_scalapack_lp64
> > >> -lmkl_blacs_openmpi_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
> > >>
> > >> LIBINT_PATH = <my_path to libint-1.1.4>
> > >> LIBINT_LIB = <my_path to
> > >> cp2k-2.4.0>/tools/hfx_tools/libint_tools/libint_cpp_wrapper.o
> > >> $(LIBINT_PATH)/lib/libderiv.a $(LIBINT_PATH)/lib/libint.a -lstdc++
> > >>
> > >>
> > >> CC = icc
> > >> CPP =
> > >> FC = mpif90
> > >> LD = mpif90
> > >> AR = ar -r
> > >> DFLAGS = -D__HAS_NO_ISO_C_BINDING -D__INTEL -D__FFTSG -D__parallel
> > >> -D__BLACS -D__SCALAPACK -D__FFTW3 -D__LIBINT -D__FFTMKL
> > >> CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC)
> > >> FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -O1 -heap-arrays 64 -fpp -free
> > >> FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1 -heap-arrays 64 -fpp -free
> > >> LDFLAGS = $(FCFLAGS)
> > >> LIBS = -L$(INTEL_LIB) -mkl $(LIBINT_LIB) $(INTEL_SCALAPACK)
> > >>
> > >> OBJECTS_ARCHITECTURE = machine_intel.o
> > >>
> > >>
> > >> graphcon.o: graphcon.F
> > >>
> > >> $(FC) -c $(FCFLAGS2) $<
> > >>
> > >> but when I run my test with input file
> > >>
> > >> &GLOBAL
> > >>
> > >> PROJECT test01
> > >> RUN_TYPE MD
> > >> PRINT_LEVEL LOW
> > >>
> > >> &END GLOBAL
> > >> &FORCE_EVAL
> > >>
> > >> METHOD QS
> > >> &DFT
> > >>
> > >> BASIS_SET_FILE_NAME ../../BASIS_MOLOPT
> > >> POTENTIAL_FILE_NAME ../../GTH_POTENTIALS
> > >> &MGRID
> > >>
> > >> CUTOFF 400
> > >> NGRIDS 5
> > >>
> > >> &END MGRID
> > >> &QS
> > >> &END QS
> > >> &SCF
> > >>
> > >> CHOLESKY OFF
> > >> MAX_SCF 40
> > >> SCF_GUESS ATOMIC
> > >> &OT
> > >>
> > >> ENERGY_GAP 0.001
> > >> MINIMIZER CG
> > >> PRECONDITIONER FULL_ALL
> > >>
> > >> &END OT
> > >> &OUTER_SCF ON
> > >>
> > >> EPS_SCF 1.0E-6
> > >> MAX_SCF 10
> > >>
> > >> &END OUTER_SCF
> > >> &PRINT
> > >>
> > >> &RESTART
> > >> &END
> > >> &RESTART_HISTORY
> > >> &END
> > >>
> > >> &END PRINT
> > >>
> > >> &END SCF
> > >> &XC
> > >>
> > >> &XC_FUNCTIONAL PBE
> > >> &END XC_FUNCTIONAL
> > >> &VDW_POTENTIAL
> > >>
> > >> POTENTIAL_TYPE PAIR_POTENTIAL
> > >> &PAIR_POTENTIAL
> > >>
> > >> REFERENCE_FUNCTIONAL PBE
> > >> PARAMETER_FILE_NAME my_parameter.dat
> > >> TYPE DFTD3
> > >> R_CUTOFF [angstrom] 30
> > >>
> > >> &END PAIR_POTENTIAL
> > >>
> > >> &END VDW_POTENTIAL
> > >>
> > >> &END XC
> > >>
> > >> &END DFT
> > >>
> > >> &SUBSYS
> > >>
> > >> &CELL
> > >>
> > >> ABC 16.826 16.136 30.0
> > >>
> > >> &END CELL
> > >> &TOPOLOGY
> > >>
> > >> COORDINATE XYZ
> > >> COORD_FILE_NAME ./test01_ini.xyz
> > >> CONNECTIVITY OFF
> > >>
> > >> &END TOPOLOGY
> > >>
> > >> ...
> > >> ...
> > >> ...
> > >>
> > >> &END SUBSYS
> > >>
> > >> &END FORCE_EVAL
> > >> &MOTION
> > >>
> > >> &MD
> > >>
> > >> ENSEMBLE NVE
> > >> STEPS 10000
> > >> TIMESTEP 0.5
> > >> TEMPERATURE 310.0
> > >> TEMP_TOL 50.0
> > >>
> > >> &END MD
> > >> &PRINT
> > >>
> > >> &RESTART
> > >>
> > >> &EACH
> > >>
> > >> MD 1
> > >>
> > >> &END
> > >>
> > >> &END
> > >> &TRAJECTORY
> > >>
> > >> &EACH
> > >>
> > >> MD 1
> > >>
> > >> &END EACH
> > >>
> > >> &END TRAJECTORY
> > >>
> > >> &END PRINT
> > >>
> > >> &END MOTION
> > >>
> > >> cp2k.popt exit with:
> > >>
> ***********************************************************************
> > >> ** *** 11:26:10 ERRORL2 in
> > >> cp_dbcsr_cholesky:cp_dbcsr_cholesky_decompose *** *** processor 0
> ::
> > >> err=-300 condition FAILED at line 123 ***
> > >>
> **********************************************************************
> > >> ***
> > >>
> > >>
> > >> ===== Routine Calling Stack =====
> > >>
> > >> 11 cp_dbcsr_cholesky_decompose
> > >> 10 qs_ot_get_derivative
> > >>
> > >> 9 ot_mini
> > >> 8 ot_scf_mini
> > >> 7 qs_scf_loop_do_ot
> > >> 6 scf_env_do_scf_inner_loop
> > >> 5 scf_env_do_scf
> > >> 4 qs_energies_scf
> > >> 3 qs_forces
> > >> 2 qs_mol_dyn_low
> > >> 1 CP2K
> > >>
> > >> but the same run goes fine with a cp2k.popt compiled with intel
> > >> openmpi/1.4.4, mkl/10.2.2, libint/1.1.4
> > >>
> > >> does anyone know if cp2k/2.4 dosen't work fine with openmpi/1.6.5?
> > >> any suggestions?
> > >>
> > >> thanks for help!!!!
> > >>
> > >> Cristiano
> > >
> > >
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
> > > =*=-
> > >
> > > Ari P Seitsonen / Ari.P... at iki.fi <javascript:> /
> > >
> > > http://www.iki.fi/~apsi/
> > >
> > > Physikalisch-Chemisches Institut der Universität Zürich
> > > Tel: +41 44 63 55 44 97 / Mobile: +41 79 71 90 935
>
> --
> *************************************************************
> Jörg Saßmannshausen
> University College London
> Department of Chemistry
> Gordon Street
> London
> WC1H 0AJ
>
> email: j.sas... at ucl.ac.uk <javascript:>
> web: http://sassy.formativ.net
>
> Please avoid sending me Word or PowerPoint attachments.
> See http://www.gnu.org/philosophy/no-word-attachments.html
>
>
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