[CP2K:4641] any known issues for cp2k/2.4 with Openmpi 1.6.5?
cristia... at gmail.com
cristia... at gmail.com
Mon Sep 30 08:44:35 UTC 2013
Hi!
thanks for your informations
maybe I can try with intelmpi, even if I'll prefer to compile with openmpi
I'm sure enough that problems don't come from MKL, but I'll check too.
I'll post if everything will go fine.
Cristiano
Il giorno venerdì 27 settembre 2013 16:42:44 UTC+2, IBethune ha scritto:
>
> Hi Cristiano,
>
> Again, not exactly the answer you need, but we have been able to run CP2K
> successfully with openmpi 1.6.4 (but on a machine with ACML and the
> gfortran compiler). We have also had success with MKL 11.0 (and ifort
> 13.1) but only on a machine with Intel MPI.
>
> Since you changed two (or three if the compiler also changes) between your
> two tests I would try MKL 11.0 with openmpi 1.4.4 and see whether it is the
> MPI library or MKL at fault (or the compiler).
>
> Cheers
>
> - Iain
>
> --
>
> Iain Bethune
> Project Manager, EPCC
>
> Email: ibe... at epcc.ed.ac.uk <javascript:>
> Twitter: @IainBethune
> Web: http://www2.epcc.ed.ac.uk/~ibethune
> Tel/Fax <http://www2.epcc.ed.ac.uk/~ibethuneTel/Fax>: +44 (0)131 650
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> Addr: 2404 JCMB, The King's Buildings, Mayfield Road, Edinburgh, EH9 3JZ
>
>
>
>
>
>
>
>
> On 27 Sep 2013, at 15:30, Ari Paavo Seitsonen wrote:
>
> > 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
> >
> > --
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> >
> >
> > --
> >
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>
> > 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
> >
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