[CP2K:4641] any known issues for cp2k/2.4 with Openmpi 1.6.5?

Iain Bethune ibet... at epcc.ed.ac.uk
Fri Sep 27 16:42:44 CEST 2013


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

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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 <cristia... at gmail.com>
> 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.S... at iki.fi / http://www.iki.fi/~apsi/
>   Physikalisch-Chemisches Institut der Universit├Ąt Z├╝rich
>   Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935
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