<div dir="ltr">I tried the "-check all -g" flag and I got huge error log that I can not interpret. Do you have any idea what could be going on?<br><br>On Wednesday, September 19, 2018 at 8:01:08 PM UTC+2, Alfio Lazzaro wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Sorry, just to make sure, are you using the 17.0.4?</div><div><br></div><div>From your stacktrace:</div><div><br></div><div><div>cp2k.popt 000000000D7A6BDD Unknown Unknown Unknown</div><div>libpthread-2.17.s 00002AD8E6CFB680 Unknown Unknown Unknown</div><div>cp2k.popt 0000000007411331 dbcsr_api_mp_dbcs 795 dbcsr_api.F</div><div>cp2k.popt 000000000567834C cp_dbcsr_operatio 944 cp_dbcsr_operations.F</div></div><div><br></div><div>It sees to me that this is a bug with some version of the Intel compiler, namely with Optional Pointer dummy arguments...</div><div>Second question, have you tried to run the CP2K regtests?</div><div>One more suggestion: you can use the flags "-check all -g", maybe you can get a better error message...</div><br><br>Il giorno mercoledì 19 settembre 2018 18:05:46 UTC+2, Stanislav Šimko ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Thank you Alfio for your suggestions. Unfortunately, it is still not working - I compiled only support for fftw3, mkl, mpi (and even without mpi) and I still get the same error. I tried contacting the system admins and I shall see whether they have more luck compiling it. Nevertheless, I'm still open to suggestions.</div><div><br></div><div>Thank you.<br></div><br>On Sunday, September 16, 2018 at 9:32:13 PM UTC+2, Alfio Lazzaro wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Hello Stanislav,</div><div>I would suggest starting with a minimal CP2K installation, i.e. without any major library, lust MKL (with FFTW) and IntelMPI.</div><div>An arch file would be:</div><div><br></div><div>CC = cc</div><div>CPP = </div><div>FC = mpiifort </div><div>LD = mpiifort </div><div>AR = ar -r</div><div><br></div><div>CPPFLAGS =<br></div><div>DFLAGS = -D__MKL -D__FFTW3 -D__parallel \</div><div><span style="white-space:pre"> </span> -D__SCALAPACK</div><div>CFLAGS = $(DFLAGS) </div><div>MKLROOT = <path to MKL></div><div>FCFLAGS = $(DFLAGS) -O2 -g -traceback -fpp -free \</div><div> -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw</div><div>FCFLAGS2 = $(DFLAGS) -O0 -g -traceback -fpp -free \</div><div> -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw</div><div>LDFLAGS = $(FCFLAGS) -static-intel </div><div>LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main</div><div>LIBS = $(MKLROOT)/lib/intel64/libmkl_<wbr>scalapack_lp64.a \</div><div><span style="white-space:pre"> </span> -Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_<wbr>intel_lp64.a \</div><div><span style="white-space:pre"> </span> $(MKLROOT)/lib/intel64/libmkl_<wbr>sequential.a \</div><div><span style="white-space:pre"> </span> $(MKLROOT)/lib/intel64/libmkl_<wbr>core.a \</div><div><span style="white-space:pre"> </span> $(MKLROOT)/lib/intel64/libmkl_<wbr>blacs_intelmpi_lp64.a -Wl,--end-group \</div><div><span style="white-space:pre"> </span> -lpthread -lm</div><div><br></div><div># Required due to memory leak that occurs if high optimisations are used</div><div>mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F</div><div><span style="white-space:pre"> </span>$(FC) -c $(FCFLAGS2) $<</div><div><br></div><div>Concerning the compiler, please take a look at this page</div><div><br></div><div><a href="https://www.cp2k.org/dev:compiler_support" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fdev%3Acompiler_support\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHq7WVu4QkGpDyG7P2tzgPChzf4YQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fdev%3Acompiler_support\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHq7WVu4QkGpDyG7P2tzgPChzf4YQ';return true;">https://www.cp2k.org/dev:<wbr>compiler_support</a><br></div><div><br></div><div>Intel 17.0.2 is not tested by CP2K people, so I'm not sure if it works. It would be better to use 17.0.4 or 18.0.3. They are both well tested...</div><div>The best would be to run the CP2K regression test.</div><div><br></div><div>Assuming that everything works fine, then I would move to include other libraries (libxsmm, ELPA, LIBXC, Libint).</div><div><br></div><div>Cheers,</div><div><br></div><div>Alfio</div><div><br></div><div><br></div><div><br></div><br><br>Il giorno domenica 16 settembre 2018 01:33:30 UTC+2, Stanislav Šimko ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Well, it's unfortunately getting a lot messier. I got cp2k compiled on 2 machines in the end, but I get bad results. On both machines, I use intel 17.0.2 compilers. Results on both machines are different (and presumably wrong) from each other. I also compared results of the input file to results obtained by an older versions (4.1 compiled with gcc on one machine, 3.0 compiled with some intel compilers on the second machine; these two installations gave same results). All energies except the self energy is different:<div>"coorect"</div><blockquote style="margin:0 0 0 40px;border:none;padding:0px"><div><div> Overlap energy of the core charge distribution: 0.00000310201993</div></div><div><div> Self energy of the core charge distribution: -1007.31897988265303</div></div><div><div> Core Hamiltonian energy: 295.26625363987614</div></div><div><div> Hartree energy: 418.52562360415197</div></div><div><div> Exchange-correlation energy: -101.48179826891138</div></div><div><div><br></div></div><div><div> Total energy: -395.00889780551631</div></div><div><div><br></div></div><div><div> outer SCF iter = 1 RMS gradient = 0.00E+00 energy = -395.0088978055</div></div><div><div> outer SCF loop converged in 1 iterations or 15 steps</div></div><div><div><br></div></div><div><div><br></div></div><div><div> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -395.008897805517336</div></div></blockquote><div><br></div><div>wrong output files are attached. I'm now trying to find out how to test LIBINT, LIBXC, LIBXSMM and ELPA. Haven't had much luck yet.</div><div><br></div><div>Thank you for any suggestions.</div></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div>