<div dir="ltr">Dear Dr. Hunter,<div><br></div><div style>I downloaded the latest version (12791) of CP2K and rebuilt it with gfortran 4.6.1</div><div style><div>CC       = gcc</div><div>CPP      = </div><div><br></div><div>
FC       = /pkg/mpi/gcc/4.6.1/mvapich2-1.8/bin/mpif90 </div><div>LD       = /pkg/mpi/gcc/4.6.1/mvapich2-1.8/bin/mpif90 </div><div><br></div><div>AR       = ar -r</div><div><br></div><div>CPPFLAGS = </div><div>DFLAGS   = -D__GFORTRAN -D__FFTSG -D__LIBINT -D__FFTW3 -D__parallel -D__SCALAPACK -D__BLACS -D__LIBXC2  \</div>
<div>           -D__HAS_ISO_C_BINDING -D__HAS_smm_dnn </div><div>FCFLAGS  = -O3 -march=native -ffast-math -funroll-loops -g -ffree-form $(DFLAGS) \</div><div>           -I/pkg/chem/lib/gcc/include \</div><div>           -I/pkg/chem/lib/gcc/libint/include \</div>
<div>           -I/pkg/chem/lib/gcc/fftw332/include</div><div>LDFLAGS  = $(FCFLAGS)  -L/pkg/chem/lib/gcc/libint/lib </div><div>LIBS     = -lderiv -lint -lstdc++ \</div><div>           /pkg/chem/lib/gcc/lib/libxc.a \</div>
<div>           /pkg/chem/lib/gcc/lib/libsmm_dnn.a \</div><div>           /pkg/chem/lib/gcc/fftw332/lib/libfftw3.a \</div><div>           /pkg/chem/lib/gcc/lapack/libscalapack.a\</div><div>           /pkg/chem/lib/gcc/lapack/liblapack.a \</div>
<div>           /pkg/chem/lib/gcc/lapack/librefblas.a </div><div><br></div><div>OBJECTS_ARCHITECTURE = machine_gfortran.o</div><div><br></div><div><br></div><div style>All regression tests are OK:</div><div style><div>--------------------------------------------------------------------------</div>
<div>--------------------------------- summary --------------------------------</div><div>number of FAILED  tests 0</div><div>number of WRONG   tests 0</div><div>number of CORRECT tests 0</div><div>number of NEW     tests 2384</div>
<div>number of         tests 2384</div><div>--------------------------------------------------------------------------</div><div><br></div><div style>By the way, CP2K built with intel compiler (12) failed the regression tests miserably.</div>
<div style><br></div><div style>Jyh-Shyong Ho, Ph.D.</div><div style>Research Scientist</div><div style>National Center for High Performance Computing</div><div style>Hsinchu, Taiwan, ROC</div><div style><br></div><div><br>
</div></div><div style><br></div></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">2013/3/25  <span dir="ltr"><<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>></span><br>
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      <span>¦ó´¼¶¯ <<a href="mailto:jyhsh...@gmail.com" target="_blank">jyhsh...@gmail.com</a>></span> Mar 25 09:53AM +0800
       <br> <br>
      Dear Dr. Hutter,<br>
 <br>
Thanks for your reply.  I rebuilt cp2k with  -D__HAS_ISO_C_BINDING, but I<br>
got the same set of failed tests.<br>
and I checked the libint-1.1.4 installation:<br>
./configure -prefix=/pkg/chem/lib/gcc/libint --with-libint-max-am=5<br>
--with-libderiv-max-am1=4 --enable-deriv --enable-r12 --enable-int<br>
I wonder what might be wrong with the configuration?<br>
 <br>
Jyh-Shyong Ho<br>
 <br>
 <br>
 <br>
2013/3/23 <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>><br>
 <br>

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