[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 14:42:44 UTC 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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Iain Bethune
Project Manager, EPCC
Email: ibet... at epcc.ed.ac.uk
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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 Universität Zürich
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