[CP2K:4358] Digest for cp... at googlegroups.com - 1 Message in 1 Topic

[何智雄]

Dear Dr. Hunter,

I downloaded the latest version (12791) of CP2K and rebuilt it with
gfortran 4.6.1
CC       = gcc
CPP      =

FC       = /pkg/mpi/gcc/4.6.1/mvapich2-1.8/bin/mpif90
LD       = /pkg/mpi/gcc/4.6.1/mvapich2-1.8/bin/mpif90

AR       = ar -r

CPPFLAGS =
DFLAGS   = -D__GFORTRAN -D__FFTSG -D__LIBINT -D__FFTW3 -D__parallel
-D__SCALAPACK -D__BLACS -D__LIBXC2  \
           -D__HAS_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     = -lderiv -lint -lstdc++ \
           /pkg/chem/lib/gcc/lib/libxc.a \
           /pkg/chem/lib/gcc/lib/libsmm_dnn.a \
           /pkg/chem/lib/gcc/fftw332/lib/libfftw3.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


All regression tests are OK:
--------------------------------------------------------------------------
--------------------------------- summary --------------------------------
number of FAILED  tests 0
number of WRONG   tests 0
number of CORRECT tests 0
number of NEW     tests 2384
number of         tests 2384
--------------------------------------------------------------------------

By the way, CP2K built with intel compiler (12) failed the regression tests
miserably.

Jyh-Shyong Ho, Ph.D.
Research Scientist
National Center for High Performance Computing
Hsinchu, Taiwan, ROC





2013/3/25 <cp... at googlegroups.com>

>   Today's Topic Summary
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> Group: http://groups.google.com/group/cp2k/topics
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>    - [CP2K:4357] Digest for cp... at googlegroups.com - 2 Messages in 1 Topic<#13d9fccf21406c5b_group_thread_0>[1 Update]
>
>   [CP2K:4357] Digest for cp... at googlegroups.com - 2 Messages in 1 Topic<http://groups.google.com/group/cp2k/t/ea5e6cf24ea24e8b>
>
>    何智雄 <jyhsh... at gmail.com> Mar 25 09:53AM +0800
>
>    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>
>
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