<div dir="ltr">Hello Артём,<br><br>In addition to Jörg's note, I also wanted to point out that -D__FFTMKL does not toggle anything in CP2K's source code (unless you changed it locally). However, there is __MKL such that adding -D__MKL eventually enables MKL specific code. The other thing is about -D__LIBXSTREAM, where I believe it is only in your build instructions because it is taken from somewhere (unless you are experimenting with KNC/offload). Perhaps the latter is meant to be __LIBXSMM? If so, you are missing this library on your link line.<br><br>Hans<br><br><br>Am Montag, 25. April 2016 13:32:39 UTC+2 schrieb Артём Самцевич:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">I tried to compile cp2k with <i>ifort 13.0.1, </i>fftw and mkl provided by <b>intel</b>.<br>configuration file looks like:<br><br><div><div><i><span style="white-space:pre"> </span>PERL = perl</i></div><div><i><span style="white-space:pre"> </span>CPP = #cpp</i></div><div><i><span style="white-space:pre"> </span>AR = ar -r</i></div><div><span style="white-space:pre"><i> </i></span></div><div><i><span style="white-space:pre"> </span>INTEL_MKL=/gpfsHOME/apps/<wbr>intel/composer_xe_2013.1.117/<wbr>composer_xe_2013.1.117/mkl</i></div><div><i><span style="white-space:pre"> </span>INTEL_INC=$(INTEL_MKL)/<wbr>include/fftw</i></div><div><i><span style="white-space:pre"> </span>INTEL_LIB=$(INTEL_MKL)/lib/<wbr>intel64</i></div><div><i><span style="white-space:pre"> </span>CC=mpiicc</i></div><div><i><span style="white-space:pre"> </span>FC=mpiifort</i></div><div><i><span style="white-space:pre"> </span>LD=mpiifort</i></div><div><i><span style="white-space:pre"> </span>CXX=mpiicpc</i></div><div><span style="white-space:pre"><i> </i></span></div><div><i><span style="white-space:pre"> </span>LIBXC_LIB=/gpfsHOME/home/<wbr>asamtsevich/app/libxc/lib</i></div><div><i><span style="white-space:pre"> </span>LIBXC_INC=/gpfsHOME/home/<wbr>asamtsevich/app/libxc/include</i></div><div><span style="white-space:pre"><i> </i></span></div><div><i><span style="white-space:pre"> </span>DFLAGS=-D__INTEL -D__FFTSG -D__FFTW3 -D__FFTMKL -D__parallel -D__BLACS -D__SCALAPACK -D__LIBXSTREAM -<span style="white-space:pre"> </span>D__HAS_ISO_C_BINDING -D__USE_CP2K_TRACE -DNDEBUG</i></div><div><i><span style="white-space:pre"> </span>CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC)</i></div><div><i><span style="white-space:pre"> </span>FFTW_LIB=/gpfsHOME/apps/fftw/<wbr>lib</i></div><div><i><span style="white-space:pre"> </span>FFTW_INC=/gpfsHOME/apps/fftw/<wbr>include</i></div><div><i><span style="white-space:pre"> </span>FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -O2 -xHost -heap-arrays 64 -fpp -free -pc 64 -convert big_endian</i></div><div><i><span style="white-space:pre"> </span>LDFLAGS = $(FCFLAGS) -static-intel</i></div><div><i><span style="white-space:pre"> </span>MKL_LIB=/gpfsHOME/apps/intel/<wbr>composer_xe_2013.1.117/<wbr>composer_xe_2013.1.117/mkl/<wbr>lib/intel64</i></div><div><i><span style="white-space:pre"> </span>LIBS = -L$(INTEL_LIB) -lfftw3xf_intel -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_scalapack_lp64 -<span style="white-space:pre"> </span>lmkl_blacs_intelmpi_lp64</i></div><div><i><span style="white-space:pre"> </span>OBJECTS_ARCHITECTURE = machine_intel.o</i></div></div><div><i><br></i></div><div>And I got error:<br>
<p><span style="white-space:pre"> </span>/tmp/ifortMFleX8.i: catastrophic error: **Internal compiler error: segmentation violation signal raised** Please report <span style="white-space:pre"> </span>this error along with the circumstances in which it occurred in a Software Problem Report. Note: File and line given may <span style="white-space:pre"> </span>not be explicit cause of this error.</p><p><span style="white-space:pre"> </span>compilation aborted for /gpfsHOME/home/asamtsevich/<wbr>cp2k/cp2k/src/dbcsr/data/<wbr>dbcsr_ptr_util.F (code 1)</p><p><span style="white-space:pre"> </span>make[3]: *** [dbcsr_ptr_util.o] Error 1</p><p><span style="white-space:pre"> </span>make[3]: *** Waiting for unfinished jobs....</p><p><span style="white-space:pre"> </span>make[2]: *** [all] Error 2</p><p><span style="white-space:pre"> </span>make[1]: *** [popt] Error 2</p><p><span style="white-space:pre"> </span>make: *** [all] Error 2</p></div><div><br></div><div>I've seen similar problem <a href="https://groups.google.com/forum/#!msg/cp2k/-EFK_bjThHs/MGAVJemFDgAJ" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/forum/#!msg/cp2k/-EFK_bjThHs/MGAVJemFDgAJ';return true;" onclick="this.href='https://groups.google.com/forum/#!msg/cp2k/-EFK_bjThHs/MGAVJemFDgAJ';return true;">here</a>.<br><br>I hope it's easy to fix.<br>Any comments | ideas | suggestion are welcomes. <br><br>Thanks in advance.</div><div><br></div></div></blockquote></div>