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

[cristia... at gmail.com]

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
>>
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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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