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    <atom:link href="http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/feed/" rel="self" type="application/rss+xml" />
    <title>Intel Software Network Comments Feed</title>
    <link>http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition</link>
    <description></description>
    <language>en-us</language>
    <item>
      <title>By HIADSI</title>
      <description><![CDATA[ pour installer le wien2k (FP-LAPW) ]]></description>
      <link>http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-24821</link>
      <pubDate>Fri, 22 May 2009 10:36:58 -0700</pubDate>
      <guid isPermaLink="true">http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-24821</guid>
    </item>
    <item>
      <title>By wsl</title>
      <description><![CDATA[ Thank you - compiles seamlessly on Dell T3500 w/Xeon W3503. ]]></description>
      <link>http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-25525</link>
      <pubDate>Wed, 03 Jun 2009 21:20:04 -0700</pubDate>
      <guid isPermaLink="true">http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-25525</guid>
    </item>
    <item>
      <title>By John J. Low</title>
      <description><![CDATA[ This makefile worked on my HP pavillon a Pentium Dual-Core CPU E5200@2.5 Ghz running Fedora core 10.

Thanks. ]]></description>
      <link>http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-26135</link>
      <pubDate>Tue, 16 Jun 2009 05:51:57 -0700</pubDate>
      <guid isPermaLink="true">http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-26135</guid>
    </item>
    <item>
      <title>By Hao Jiang (Intel)</title>
      <description><![CDATA[ If you want to enable '-openmp' option, please modify the following line in 'Linux-x86-64-intel.sopt':

FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -O2 -xHost -openmp -heap-arrays 64 -fpp -free

Note: need to disable 'openmp' on two source files: 'hartree_local_2centers.F' and 'qs_rho0_ggrid.F'.  We are working on fix them in version 11.1 update.
 ]]></description>
      <link>http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-26471</link>
      <pubDate>Tue, 23 Jun 2009 23:34:46 -0700</pubDate>
      <guid isPermaLink="true">http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-26471</guid>
    </item>
    <item>
      <title>By John J. Low</title>
      <description><![CDATA[ Intel Fortran 11.1 fails to compile c2pk on my SGI Altix 350.  11.0 works fine.

I have also seen many small errors when I run ~/cp2k/tools/do_regtest when I link mkl 10.0.3.020.

Almost all of these errors (only one left) when I link to mkl 10.2.0.013.   ]]></description>
      <link>http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-26880</link>
      <pubDate>Tue, 30 Jun 2009 20:19:13 -0700</pubDate>
      <guid isPermaLink="true">http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-26880</guid>
    </item>
    <item>
      <title>By Hao Jiang (Intel)</title>
      <description><![CDATA[ Yes, there are some issues with the first 11.1 release (11.1.038).  I can not find the easy workaround at this time. ]]></description>
      <link>http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-26887</link>
      <pubDate>Tue, 30 Jun 2009 22:22:13 -0700</pubDate>
      <guid isPermaLink="true">http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-26887</guid>
    </item>
    <item>
      <title>By achimb</title>
      <description><![CDATA[ Did you make and test also the parallel version?  ]]></description>
      <link>http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-27118</link>
      <pubDate>Sat, 04 Jul 2009 08:50:07 -0700</pubDate>
      <guid isPermaLink="true">http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-27118</guid>
    </item>
    <item>
      <title>By John J. Low</title>
      <description><![CDATA[ I got the parallel version to compile and pass the regtests on a HP RX5670.

I can get the parallel version to compile on my Altix.

I can not get the parallel version to pass all the regtests on my Altix. ]]></description>
      <link>http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-27363</link>
      <pubDate>Thu, 09 Jul 2009 14:46:08 -0700</pubDate>
      <guid isPermaLink="true">http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-27363</guid>
    </item>
    <item>
      <title>By Hao Jiang (Intel)</title>
      <description><![CDATA[ 11.1 update 2 (11.1.056) fixed most issues I found, except for one source file 'orbital_transformation_matrices.F'

  ]$ ifort -c -D__INTEL -D__FFTSG -D__FFTW3 -D__FFTMKL -I"$INCL_DIR" -O1 -openmp -heap-arrays 64 -fpp -free -D__COMPILE_ARCH=""$ARCH"" "$CP2K_DIR"/cp2k/src/orbital_transformation_matrices.F

 ]]></description>
      <link>http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-31160</link>
      <pubDate>Wed, 16 Sep 2009 22:34:57 -0700</pubDate>
      <guid isPermaLink="true">http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-31160</guid>
    </item>
    <item>
      <title>By Hao Jiang (Intel)</title>
      <description><![CDATA[ ifort 11.1 update 3 (11.1.059) works well with '-O2 -xHost -openmp -heap-arrays 64 -fpp -free' on my systems. ]]></description>
      <link>http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-33938</link>
      <pubDate>Tue, 03 Nov 2009 18:00:32 -0800</pubDate>
      <guid isPermaLink="true">http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-33938</guid>
    </item>
    <item>
      <title>By Anne Shelton</title>
      <description><![CDATA[ When I run this test  cd cp2k/tests/QS
] ./../../exe/Linux-x86-64-intel/cp2k.sopt H2O-32.inp

I am getting  *** 11:16:13 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor  ***
I am using ifort 11.1.069
[as845383@pauling QS]$ ldd /opt/cp2k/exe/Linux-x86-64-intel/cp2k.sopt
        libmkl_intel_lp64.so => /opt/intel/mkl/10.2.4.032/lib/em64t/libmkl_intel_lp64.so (0x00002ae74e810000)
        libmkl_sequential.so => /opt/intel/mkl/10.2.4.032/lib/em64t/libmkl_sequential.so (0x00002ae74ec0a000)
        libmkl_core.so => /opt/intel/mkl/10.2.4.032/lib/em64t/libmkl_core.so (0x00002ae74f382000)
        libm.so.6 => /lib64/libm.so.6 (0x0000003a1e400000)
        libiomp5.so => /opt/intel/mkl/10.2.4.032/lib/em64t/libiomp5.so (0x00002ae74f75f000)
        libpthread.so.0 => /lib64/libpthread.so.0 (0x0000003a1e800000)
        libc.so.6 => /lib64/libc.so.6 (0x0000003a1dc00000)
        libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x0000003a2be00000)
        libdl.so.2 => /lib64/libdl.so.2 (0x0000003a1e000000)
        /lib64/ld-linux-x86-64.so.2 (0x0000003a1d800000)
 ]]></description>
      <link>http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-42955</link>
      <pubDate>Wed, 05 May 2010 08:37:26 -0700</pubDate>
      <guid isPermaLink="true">http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-42955</guid>
    </item>
    <item>
      <title>By Hao Jiang (Intel)</title>
      <description><![CDATA[ Hi, Anne

What version of CP2K you have used ?   version 2.1.xxx is recommended to use Intel Fortran compiler 11.1 update 6 (version 11.1.072).   Please let us know if you still have problems with that ifort verison.
 ]]></description>
      <link>http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-45920</link>
      <pubDate>Tue, 13 Jul 2010 02:52:45 -0700</pubDate>
      <guid isPermaLink="true">http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-45920</guid>
    </item>
    <item>
      <title>By mecej4</title>
      <description><![CDATA[ I successfully compiled CP2K version 2.1.390 (Development Version) using  l_cprof_p_11.1.073 on Suse-Linux-X64 11.3.

I found it necessary to list the FFTW library before the MKL libraries, as follows in the file Linux-x86-64-intel.sopt.

LIBS     = -L$(INTEL_LIB) -lfftw3xf_intel -lmkl_intel_lp64 -lmkl_sequential -lmkl_core  ]]></description>
      <link>http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-49613</link>
      <pubDate>Thu, 30 Sep 2010 10:49:50 -0700</pubDate>
      <guid isPermaLink="true">http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-49613</guid>
    </item>
    <item>
      <title>By Hao Jiang (Intel)</title>
      <description><![CDATA[ Thanks for your update, mecej4.  Welocome to report any issue you find and share with us. ]]></description>
      <link>http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-49911</link>
      <pubDate>Thu, 07 Oct 2010 18:43:32 -0700</pubDate>
      <guid isPermaLink="true">http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-49911</guid>
    </item>
    <item>
      <title>By Joonho Park</title>
      <description><![CDATA[ I got error in ifort v 12.0.2.137

/home/joonho/cp2k/makefiles/../lib/Linux-x86-64-intel/sopt/libcp2k_fft_lib.a(fftacml_lib.o): In function `fftacml3d_':
/home/joonho/cp2k/makefiles/../src/lib/fftacml_lib.F:(.text+0xbe0): undefined reference to `zfft3dx_'
/home/joonho/cp2k/makefiles/../src/lib/fftacml_lib.F:(.text+0xc50): undefined reference to `zfft3dx_'
 ]]></description>
      <link>http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-56961</link>
      <pubDate>Wed, 02 Mar 2011 22:04:11 -0800</pubDate>
      <guid isPermaLink="true">http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-56961</guid>
    </item>
    <item>
      <title>By Roger</title>
      <description><![CDATA[ Can you indicate me how to compile cp2k with libint? I always get segmentation errors at the stage where HFX_MEM_INFO would be printed out:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source             
cp2k.popt          0000000001321BCE  Unknown               Unknown  Unknown
...

Usually, it does not happen with gfortran. Does ifort really not support ISO_C_BINDINGS?
Thanks! ]]></description>
      <link>http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-58535</link>
      <pubDate>Mon, 11 Apr 2011 09:33:12 -0700</pubDate>
      <guid isPermaLink="true">http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-58535</guid>
    </item>
    <item>
      <title>By Roger</title>
      <description><![CDATA[ I was able to compile cp2k with libint and calculating with hybrid functionals without getting seg faults. One simply has to remove -xHost from FCFLAGS. I'll try to find out which source file actually is responsible for the problem, therefore, it should be possible to optimize the rest of the program with -xHost put and apply FCFLAGS2 to the affected routine, module, source file. ]]></description>
      <link>http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-58554</link>
      <pubDate>Tue, 12 Apr 2011 08:22:43 -0700</pubDate>
      <guid isPermaLink="true">http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-58554</guid>
    </item>
    <item>
      <title>By zh</title>
      <description><![CDATA[ It seems that  ifort (e.g.11.1.072) doesn't support ISO_C_BINDINGS. Using the following setup in Linux-x86-64-intel.popt, I successfully compiled  cp2k with libint for the hybrid functional calculation without segmental fault.


CC       = cc
CPP      =
FC       = mpif90
LD       = mpif90
AR       = ar -r
DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTW3 -D__LIBINT -D__HAS_NO_ISO_C_BINDING
CPPFLAGS =

INTEL_INC = /usr/apps/isv/intel/11.1.072/include
LIBINT_INC = $(HOME)/soft/libint-1.1.4/include
FFTW_INC = /usr/apps/free/fftw/3.2.2_i/include
FCFLAGS  = $(DFLAGS) -I$(LIBINT_INC) -I$(INTEL_INC) -I$(FFTW_INC) -O2 -xW -heap-arrays 64 -funroll-loops -fpp -free
FCFLAGS2 = $(DFLAGS) -I$(LIBINT_INC) -I$(INTEL_INC) -O1 -xW  -heap-arrays 64 -fpp -free
LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC)

FFTW_LIB = /usr/apps/free/fftw/3.2.2_i
INTEL_LIB = /usr/apps/isv/intel/11.1.072/mkl/lib/em64t
LIBINT = $(HOME)/soft/libint-1.1.4
LIBS     =-L$(INTEL_LIB)/ -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core 
           $(HOME)/soft/cp2k-2.1/tools/hfx_tools/libint_tools/libint_cpp_wrapper.o 
           $(LIBINT)/lib/libderiv.a 
           $(LIBINT)/lib/libint.a 
           -lstdc++ 
           $(FFTW_LIB)/lib/libfftw3.a

OBJECTS_ARCHITECTURE = machine_intel.o


graphcon.o: graphcon.F
        $(FC) -c $(FCFLAGS2) $<

qs_vxc_atom.o: qs_vxc_atom.F
        $(FC) -c $(FCFLAGS2) $<

-------
The gcc and ifort are used for compiling the libint-1.1.4. ]]></description>
      <link>http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-61437</link>
      <pubDate>Sat, 02 Jul 2011 06:13:52 -0700</pubDate>
      <guid isPermaLink="true">http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-61437</guid>
    </item>
    <item>
      <title>By Hao Jiang (Intel)</title>
      <description><![CDATA[ If want to use libint,  please add/modify the following lines in “Linux-x86-64-intel.sopt”:

LIBINT_PATH= <your install path>/libint-1.1.4
LIBINT_LIB = $(LIBINT_LIB)/lib/libderiv.a $(LIBINT_LIB)/lib/libint.a -lstdc++

DFLAGS   = -D__INTEL -D__FFTSG -D__FFTW3 -D__FFTMKL -D__LIBINT

LIBS     = -L$(INTEL_LIB) -mkl $(LIBINT_LIB)


It works with Composer XE 2011 (aka 12.0) and later version.
 ]]></description>
      <link>http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-64521</link>
      <pubDate>Mon, 19 Sep 2011 01:59:17 -0700</pubDate>
      <guid isPermaLink="true">http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-64521</guid>
    </item>
    <item>
      <title>By Hao Jiang (Intel)</title>
      <description><![CDATA[ There are some known issues found on Fortran Composer XE 2011 update 6 (or version 12.1.233)  with latest CP2K 2.2 branch  (using CP2K version 2.2.347 in my testing)

In summary :
1)  Two source files 'et_coupling.F' and 'qs_vxc_atom.F' need to compiled with -O1 option.  Please apply FCFLAGS2 patch to them.

2) One source file 'xc_pot_saop.F'  need to compile with -xSSE2 option (instead of -xHost).  Suggest to apply another FCFLAGS3 patch looks like:

FCFLAGS3 = -I$(INTEL_INC) -O2 -xSSE2 -heap-arrays 64 -fpp -free $(DFLAGS)

xc_pot_saop.o: xc_pot_saop.F
        $(FC) -c $(FCFLAGS3) $<


Please report any other issues you have found.  Thanks ]]></description>
      <link>http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-64522</link>
      <pubDate>Mon, 19 Sep 2011 02:11:00 -0700</pubDate>
      <guid isPermaLink="true">http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-64522</guid>
    </item>
    <item>
      <title>By Hao Jiang (Intel)</title>
      <description><![CDATA[ Sorry,  the correct configuration to use libint should looks like this:

LIBINT_PATH= <your install path>/libint-1.1.4
LIBINT_LIB = $(LIBINT_PATH)/lib/libderiv.a $(LIBINT_PATH)/lib/libint.a -lstdc++

 ]]></description>
      <link>http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-64682</link>
      <pubDate>Tue, 20 Sep 2011 18:16:31 -0700</pubDate>
      <guid isPermaLink="true">http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-64682</guid>
    </item>
    <item>
      <title>By Hao Jiang (Intel)</title>
      <description><![CDATA[ The second issue reported in Sept. 9 (source file 'xc_pot_saop.F') has been fixed in Composer XE 2011 update 8.  We still need work around for the first issue. ]]></description>
      <link>http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-68495</link>
      <pubDate>Thu, 22 Dec 2011 00:12:52 -0800</pubDate>
      <guid isPermaLink="true">http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/#comment-68495</guid>
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