[CP2K:4357] Digest for cp... at googlegroups.com - 2 Messages in 1 Topic

何智雄 jyhsh... at gmail.com
Mon Mar 25 01:53:12 UTC 2013
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Dear Dr. Hutter,

Thanks for your reply.  I rebuilt cp2k with  -D__HAS_ISO_C_BINDING, but I
got the same set of failed tests.
and I checked the libint-1.1.4 installation:
./configure -prefix=/pkg/chem/lib/gcc/libint --with-libint-max-am=5
--with-libderiv-max-am1=4 --enable-deriv --enable-r12 --enable-int
I wonder what might be wrong with the configuration?

Jyh-Shyong Ho



2013/3/23 <cp... at googlegroups.com>

>   Today's Topic Summary
>
> Group: http://groups.google.com/group/cp2k/topics
>
>    - cp2k 2-4 installation and regresstio test result<#13d95b67ef06f485_group_thread_0>[2 Updates]
>
>   cp2k 2-4 installation and regresstio test result<http://groups.google.com/group/cp2k/t/86a934c31b0b348>
>
>    jsho <jyhsh... at gmail.com> Mar 22 01:33AM -0700
>
>    Hi,
>
>    I am new to the CP2K and learning the program. I downloaded the
>    program
>    last week and tried to install it on our computer,
>    after several attempts with intel (version 12) and gfortran (4.6), I
>    found
>    that the regression test with Linux-x86-64-gfortran.popt
>    failed only 22 cases (using mpiexec -np 2 )
>
>    --------------------------------- summary
>    --------------------------------
>    number of FAILED tests 22
>    number of WRONG tests 2
>    number of CORRECT tests 2359
>    number of NEW tests 0
>    number of tests 2383
>    ------------------------------
>
>    The failed cases are:
>
>    QS/regtest-hybrid/H2O-hybrid-bhandh.inp.out
>    QS/regtest-hybrid/H2O-hybrid-bhandhlyp.inp.out
>    QS/regtest-hybrid/CH3-hybrid-b3lyp-lsd-g03.inp.out
>    QS/regtest-hybrid/CH3-hybrid-handh-lsd.inp.out
>    QS/regtest-hybrid/CH3-hybrid-handhlyp-lsd.inp.out
>    QS/regtest-hybrid/CH3-hybrid-pbe0-lsd.inp.out
>    QS/regtest-hfx/CH-hfx-md.inp.out
>    QS/regtest-hfx/CH-hfx-md-2.inp.out
>    QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp.out :
>    QS/regtest-mp2/H2O-01.inp.out
>    QS/regtest-admm/MD-2_OT.inp.out :
>    QS/regtest-hfx/H2O-hfx-emd.inp.out
>    QS/regtest-hfx/H2O-hfx-emd-restart.inp.out
>    QS/regtest-hfx/H2O-hfx-atprop.inp.out
>    QS/regtest-hfx-periodic/H2O-trunc-auto-md.inp.out
>    QS/regtest-mp2/Li.inp.out
>    QS/regtest-mp2/Ne2.inp.out
>    QS/regtest-hfx-periodic/CH3-trunc-auto-md.inp.out
>    QS/regtest-mp2/H2O_B2PLYP.inp.out
>    QS/regtest-mp2/H2O_B2GPPLYP.inp.out
>    QS/regtest-mp2/H2O_DSD-BLYP.inp.out
>    QS/regtest-mp2/H2O_B2PLYP_D3.inp.out
>    QS/regtest-mp2/CH3_B2PLYP_allelec.inp.out
>    QS/regtest-mp2/H2O_ADMM_MP2.inp.out
>
>
>    Here is the Linux-x86-64.gfortran.popt I used:
>
>    CC = gcc
>    CPP =
>
>    FC = mpif90
>    LD = mpif90
>
>    AR = ar -r
>
>    CPPFLAGS =
>    DFLAGS = -D__GFORTRAN -D__FFTSG -D__LIBINT -D__FFTW3 -D__parallel
>    -D__SCALAPACK -D__BLACS -D__LIBXC2 \
>    -D__HAS_NO_ISO_C_BINDING -D__HAS_smm_dnn
>    FCFLAGS = -O3 -march=native -ffast-math -funroll-loops -g -ffree-form
>    $(DFLAGS) \
>    -I/pkg/chem/lib/gcc/include \
>    -I/pkg/chem/lib/gcc/libint/include \
>    -I/pkg/chem/lib/gcc/fftw332/include
>    LDFLAGS = $(FCFLAGS) -L/pkg/chem/lib/gcc/libint/lib
>    LIBS = /pkg/chem/lib/gcc/libint/lib/libint_cpp_wrapper.o -lderiv -lint
>    -lstdc++ \
>    /pkg/chem/lib/gcc/lib/libxc.a \
>    /pkg/chem/lib/gcc/fftw332/lib/libfftw3.a \
>    /pkg/chem/lib/gcc/lib/libsmm_dnn.a \
>    /pkg/chem/lib/gcc/lapack/libscalapack.a\
>    /pkg/chem/lib/gcc/lapack/liblapack.a \
>    /pkg/chem/lib/gcc/lapack/librefblas.a
>
>
>    OBJECTS_ARCHITECTURE = machine_gfortran.o
>
>
>    Here scalapack 2.0 was compiled with acml 5.0.2 and, mpif90 is from
>    mvapich2-1.8
>
>    I wonder if there can be any improvement in my compilation to pass all
>    the
>    regression tests ?
>    Thanks for any suggestion.
>
>
>
>    Jyh-Shyong Ho
>
>
>
>
>    hut... at pci.uzh.ch Mar 22 10:35AM +0100
>
>    Hi
>
>    it seems that all the tests that fail are the ones using libint.
>    As all modern compilers do provide the Iso_C_binding I would suggest
>    to use -D__HAS_ISO_C_BINDING
>
>    regards
>
>    Juerg Hutter
>
>    --------------------------------------------------------------
>    Juerg Hutter Phone : ++41 44 635 4491
>    Physical Chemistry Institute FAX : ++41 44 635 6838
>    University of Zurich E-mail: hut... at pci.uzh.ch
>    Winterthurerstrasse 190
>    CH-8057 Zurich, Switzerland
>    ---------------------------------------------------------------
>
>    -----cp... at googlegroups.com wrote: -----
>    To: cp... at googlegroups.com
>    From: jsho
>    Sent by: cp... at googlegroups.com
>    Date: 03/22/2013 09:33AM
>    Subject: [CP2K:4356] cp2k 2-4 installation and regresstio test result
>
>    Hi,
>
>    I am new to the CP2K and learning the program.  I downloaded the
>    program last week and tried to install it on our computer,
>    after several attempts with intel (version 12) and gfortran (4.6), I
>    found that the regression test with Linux-x86-64-gfortran.popt
>    failed only 22 cases (using mpiexec -np 2 )
>
>    --------------------------------- summary
>    --------------------------------
>    number of FAILED  tests 22
>    number of WRONG   tests 2
>    number of CORRECT tests 2359
>    number of NEW     tests 0
>    number of         tests 2383
>    ------------------------------
>
>    The failed cases are:
>
>    QS/regtest-hybrid/H2O-hybrid-bhandh.inp.out
>    QS/regtest-hybrid/H2O-hybrid-bhandhlyp.inp.out
>    QS/regtest-hybrid/CH3-hybrid-b3lyp-lsd-g03.inp.out
>    QS/regtest-hybrid/CH3-hybrid-handh-lsd.inp.out
>    QS/regtest-hybrid/CH3-hybrid-handhlyp-lsd.inp.out
>    QS/regtest-hybrid/CH3-hybrid-pbe0-lsd.inp.out
>    QS/regtest-hfx/CH-hfx-md.inp.out
>    QS/regtest-hfx/CH-hfx-md-2.inp.out
>    QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp.out :
>    QS/regtest-mp2/H2O-01.inp.out
>    QS/regtest-admm/MD-2_OT.inp.out :
>    QS/regtest-hfx/H2O-hfx-emd.inp.out
>    QS/regtest-hfx/H2O-hfx-emd-restart.inp.out
>    QS/regtest-hfx/H2O-hfx-atprop.inp.out
>    QS/regtest-hfx-periodic/H2O-trunc-auto-md.inp.out
>    QS/regtest-mp2/Li.inp.out
>    QS/regtest-mp2/Ne2.inp.out
>    QS/regtest-hfx-periodic/CH3-trunc-auto-md.inp.out
>    QS/regtest-mp2/H2O_B2PLYP.inp.out
>    QS/regtest-mp2/H2O_B2GPPLYP.inp.out
>    QS/regtest-mp2/H2O_DSD-BLYP.inp.out
>    QS/regtest-mp2/H2O_B2PLYP_D3.inp.out
>    QS/regtest-mp2/CH3_B2PLYP_allelec.inp.out
>    QS/regtest-mp2/H2O_ADMM_MP2.inp.out
>
>
>    Here is the Linux-x86-64.gfortran.popt  I used:
>
>    CC       = gcc
>    CPP      =
>
>    FC       = mpif90
>    LD       = mpif90
>
>    AR       = ar -r
>
>    CPPFLAGS =
>    DFLAGS   = -D__GFORTRAN -D__FFTSG -D__LIBINT -D__FFTW3 -D__parallel
>    -D__SCALAPACK -D__BLACS -D__LIBXC2  \
>               -D__HAS_NO_ISO_C_BINDING -D__HAS_smm_dnn
>    FCFLAGS  = -O3 -march=native -ffast-math -funroll-loops -g -ffree-form
>    $(DFLAGS) \
>               -I/pkg/chem/lib/gcc/include \
>               -I/pkg/chem/lib/gcc/libint/include \
>               -I/pkg/chem/lib/gcc/fftw332/include
>    LDFLAGS  = $(FCFLAGS)  -L/pkg/chem/lib/gcc/libint/lib
>    LIBS     = /pkg/chem/lib/gcc/libint/lib/libint_cpp_wrapper.o -lderiv
>    -lint -lstdc++ \
>               /pkg/chem/lib/gcc/lib/libxc.a \
>               /pkg/chem/lib/gcc/fftw332/lib/libfftw3.a \
>               /pkg/chem/lib/gcc/lib/libsmm_dnn.a \
>               /pkg/chem/lib/gcc/lapack/libscalapack.a\
>               /pkg/chem/lib/gcc/lapack/liblapack.a \
>               /pkg/chem/lib/gcc/lapack/librefblas.a
>
>
>    OBJECTS_ARCHITECTURE = machine_gfortran.o
>
>
>    Here scalapack 2.0 was compiled with acml 5.0.2 and,  mpif90 is from
>    mvapich2-1.8
>
>    I wonder if there can be any improvement in my compilation to pass all
>    the regression tests ?
>    Thanks for any suggestion.
>
>
>
>    Jyh-Shyong Ho
>
>
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