<div dir="ltr">Dear Dr. Hutter,<div> </div><div style>Thanks for your reply. I rebuilt cp2k with -D__HAS_ISO_C_BINDING, but I got the same set of failed tests.</div> <div style><div style>and I checked the libint-1.1.4 installation:</div><div>./configure -prefix=/pkg/chem/lib/gcc/libint --with-libint-max-am=5 --with-libderiv-max-am1=4 --enable-deriv --enable-r12 --enable-int</div><div style> I wonder what might be wrong with the configuration?</div><div style> </div><div style>Jyh-Shyong Ho</div><div> </div></div></div><div class="gmail_extra"> <div class="gmail_quote">2013/3/23 <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>> <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="font-family:arial;font-weight:bold;color:#222222;padding:0px"> <a name="13d95b67ef06f485_digest_top" style="color:#222222">Today's Topic Summary</a></div> Group: <a style="color:15c;text-decoration:none" href="http://groups.google.com/group/cp2k/topics" target="_blank">http://groups.google.com/group/cp2k/topics</a> <ul style="margin-left:3px;padding-left:0px"> <li type="square" style="color:#555555"><a style="color:15c;text-decoration:none" href="#13d95b67ef06f485_group_thread_0">cp2k 2-4 installation and regresstio test result</a> [2 Updates]</li> </ul> <a name="13d95b67ef06f485_group_thread_0"></a> <div style="background-color:#f5f5f5;font-family:arial;border-top:1px solid #e5e5e5;padding:4px 0 5px 32px"> <a href="http://groups.google.com/group/cp2k/t/86a934c31b0b348" style="color:15c;text-decoration:none" target="_blank">cp2k 2-4 installation and regresstio test result</a></div> <ul> jsho <<a href="mailto:jyhsh...@gmail.com" target="_blank">jyhsh...@gmail.com</a>> 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 </ul> <ul> <a href="mailto:hut...@pci.uzh.ch" target="_blank">hut...@pci.uzh.ch</a> 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 : <a href="tel:%2B%2B41%2044%20635%204491" value="+41446354491" target="_blank">++41 44 635 4491</a> Physical Chemistry Institute FAX : <a href="tel:%2B%2B41%2044%20635%206838" value="+41446356838" target="_blank">++41 44 635 6838</a> University of Zurich E-mail: <a href="mailto:hut...@pci.uzh.ch" target="_blank">hut...@pci.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zurich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> wrote: ----- To: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> From: jsho Sent by: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> 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 -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>. </ul> <div style="color:#555555;padding:27px 0 0 40px"> You received this message because you are subscribed to the Google Group cp2k. You can <a style="color:15c;text-decoration:none" href="mailto:cp...@googlegroups.com" target="_blank">post via email</a>. 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