<div dir="ltr">Thanks a lot Teo! Of course I am mostly concerned with the problem because it affects the calculations I was interested in, I have tried to forget about the regtests until I realized several b3lyp ones were failing as well… It would be easier to use intel or pgi (does anyone has a feeling on how good is portland with cp2k?), but I would consider gfortran in case nothing work. Thanks again, at least I have a starting point.<div> On Tuesday, March 11, 2014 7:32:52 PM UTC+1, Teo wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="word-wrap:break-word">Hi Oliviero,<div> </div><div>it depends very much on the version of the Intel compiler that you are using. Some of them, are well-known for segfaulting cp2k.</div><div>If you have access to a recent gfortran compiler, I would rather suggest that one - or alternatively try to use a different intel compiler.</div><div> </div><div>People with more experience than me with intel, can recommend to you which version is behaving better with cp2k.</div><div> </div><div>Teo</div><div> </div><div>p.s.: between the segfaulting regtests there are few also using hybrid ….</div><div> <div><div>On 11 Mar 2014, at 19:17, Oliviero Andreussi <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="9crPQ0ZbInwJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">and...@gmail.com</a>> wrote:</div> <blockquote type="cite"><div dir="ltr">Dear cp2k developers, I apologize if I am asking something which has already been answered in the past, I tried searching the posts without success, I found a very similar post with no answers, which seems to suggest that my problem is not worth replying, either because too silly (most problable) or because not easily solvable. I would like to use cp2k to do AIMD simulations using hybrid functionals (is it feasible?). I downloaded cp2k version 2.5.1 and compiled it on a Linux cluster with intel compilers (composer 2013, sp1.1.106) and OpenMPI (version 1.6.5), together with libint (version 1.1.4), libxc (version 2.0.1), fftw3 (version 3.3.3). All the libraries and openmpi have been compiled with intel compilers. I am using the old versions of libint and libxc because those are the ones suggested in the installation tutorial. Compilation worked (after some fine tuninig of the libraries and includes in the Linux-x86-64-intel.popt), the regtests also worked almost fine, but a significant fraction (~200) crashed due to segfault. In particular belove I report the tests that crashed, in which there is a significant number of GAPW tests. I tend to think that there is a problem with the compilation/linking of the code/libraries, but before starting to recompile everything piece by piece, it would be very useful to have your opinions. Any suggestion that would speed up the process is greatly appreciated. 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TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-3/Li-hybrid-rcam-b3lyp.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-3/Ne-hybrid-MCY3.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-3/Ne-hybrid-rcam-b3lyp.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-4/Ne_hybrid-rcam-b3lyp_tc.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-hybrid-4/Ne-periodic-shortrange.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-2/he2_bug_disp.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-3/no-gapw-nics.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/c2h2_list-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/ch4-gapw-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/ch4-gapw-restart-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/h2o-gapw-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/h2o-no2-selected-states-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/h2o-no2-selected-states-2.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/he-gapw-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/he-gapw-no-soft-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/no_list-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/o2-gapw-uks-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/o2-gapw-uks-restart-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/w2_3-selected-states-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-4/w2_3-selected-states-2.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-5/h2o-gapw-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-5/h2o-gapw-3.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-5/h2o-gapw-4.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-5/o2-gapw-uks-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-5/o2-gapw-uks-3.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-5/o2-gapw-uks-4.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/ch3m-gapw-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/ch3p-gapw-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/ch4-gapw-1-distributed.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/ch4-gapw-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/ch4-gapw-1-replicated.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/ch4-gapw-2.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/ch4-gapw-3.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/ch4-gapw-4.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/ch4-gapw-5.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/ch4-gapw-gpw-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/no-gapw-1-distributed.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/no-gapw-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/no-gapw-1-replicated.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/no-gapw-2.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/no-gapw-3.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/no-gapw-4.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/no-gapw-5.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/no-gapw-gpw-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/w2_qmmm-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/w2_qmmm-2.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nmr-6/w2_qmmm-3.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-nonortho/graph_b111_gapw.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-rel/h2o-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-rel/h2o-2.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-rel/h2o-3.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-rel/h2o-4.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-rel/h2o-5.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-rel/Hg_rel.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-spin-spin-1/ch4-gapw-issc-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-spin-spin-1/ch4-gapw-issc-2.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-spin-spin-1/ch4-gapw-issc-pso-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-spin-spin-1/he-polar-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-spin-spin-1/nh3-issc-op-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QS/regtest-spin-spin-1/no-gapw-issc-1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QMMM/SE/regtest_2/water_g3x3_excl_mm.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QMMM/SE/regtest_2/water_g3x3_excl_qm.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QMMM/SE/regtest/mol_CSVR_gen1.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QMMM/SE/regtest/mol_CSVR_gen2.inp.out TEST-Linux-x86-64-intel-popt-2014-03-11_10-42-51/QMMM/SE/regtest/mol_CSVR_gen3.inp.out </div><div> </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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