<div dir="ltr">Setting the values for libint_max_am and libderiv_max_am1 to what they are in libint configuration didn't help, but removing the lines completely did. So, this went through with no errors for serial (sopt): CC = gcc CPP = FC = gfortran LD = gfortran AR = ar -r DFLAGS = -D__ACML -D__FFTW3 -D__LIBINT -D__LIBXC2 CPPFLAGS = $$FFTW_INCLUDE $$ACML_INCLUDE $$LIBXC_INCLUDE $$LIBINT_INCLUDE FCFLAGS = $(DFLAGS) -O2 --fast-math -ffree-form -ffree-line-length-none \ -ftree-vectorize -funroll-loops -mtune=native\ $$FFTW_INCLUDE $$ACML_INCLUDE $$LIBXC_INCLUDE $$LIBINT_INCLUDE LDFLAGS = $(FCFLAGS) $$FFTW_LDFLAGS $$ACML_LDFLAGS $$LIBINT_LDFLAGS $$LIBXC_LDFLAGS LIBS = -lacml -lfftw3 -lxcf90 -lxc -lderiv -lint -lm -ldl Thanks a lot! Now time to see if removing those lines is enough to get it to work for openmp, etc. too :) -Birgitte On Tuesday, June 9, 2015 at 3:06:54 PM UTC+2, bbr...@gmail.com wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">I didn't build libint (this is not my personal computer, but a cluster). However, I checked in the config file for libint here, and it looks as if it is configured with libint_max_am=4 and libderiv_max_am1=3 So I think you are right and that may very well be the reason for the errors! I will try to build a new version of CP2K with those values. The stack size limit is set to unlimited, so that should not be the problem. Thanks! I will tell you how it goes when I have tried with the new values for libint_max_am and libderiv_max_am1 -Birgitte On Tuesday, June 9, 2015 at 2:42:48 PM UTC+2, IBethune wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Hi Birgitte, Looking at all those test failures, they are all failing in or around the start of the HFX calculation. One thing that could cause such a failure is if that you have defined: > -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 Do these correspond to the values you used when configuring libint? --with-libint-max-am=7 --with-libderiv-max-am1=6 ?? Another possibility is that your system has a very small stack size limit. Run ‘ulimit -s’ to see what it is, and try running again after setting 'ulimit -s unlimited' Apart from that, I would suggest running one of the tests with 'ulimit -c unlimited’ to get a core file, then open it with a debugger (e.g. ‘gdb /path/to/my/cp2k.sopt /path/to/my/core.file' and run ‘bt’ to identify the location of the crash. If you post here we may be able to suggest a fix. - Iain -- Iain Bethune Project Manager, EPCC Email: <a rel="nofollow">ibe...@epcc.ed.ac.uk</a> Twitter: @IainBethune Web: <a href="http://www2.epcc.ed.ac.uk/~ibethuneTel/Fax" rel="nofollow" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww2.epcc.ed.ac.uk%2F~ibethuneTel%2FFax\46sa\75D\46sntz\0751\46usg\75AFQjCNFFX2aa_LeyI8qZrXJ4SWGN4STQIA';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww2.epcc.ed.ac.uk%2F~ibethuneTel%2FFax\46sa\75D\46sntz\0751\46usg\75AFQjCNFFX2aa_LeyI8qZrXJ4SWGN4STQIA';return true;">http://www2.epcc.ed.ac.uk/~ibethune Tel/Fax</a>: +44 (0)131 650 5201/6555 Mob: +44 (0)7598317015 Addr: 2404 JCMB, The King's Buildings, Peter Guthrie Tait Road, Edinburgh, EH9 3FD > On 9 Jun 2015, at 12:44, <a rel="nofollow">bbr...@gmail.com</a> wrote: > > I am trying to compile CP2K 2.6 (sopt, ssmp, popt, psmp) on a Linux Ubuntu 12.04 system. > > I tried compiling with Intel/MKL, but get runtime fail for all regtests. I then tried GCC/MKL, and most tests again failed. > > I am currently compiling with: > > GCC 4.9.1 > FFTW 3.3.4 > Libint 1.1.4 > Libxc 2.2.2 > ACML 5.3.1 > > This works best of the combinations I have tried until now, but I still get about 5% runtime failure on the regtests for serial CP2K. The OpenMP version hangs on Ar-ref-3.inp and never goes further. > > Linux-x86-64-gfortran.sopt: > > CC = gcc > CPP = > FC = gfortran > LD = gfortran > AR = ar -r > DFLAGS = -D__ACML -D__FFTW3 -D__LIBINT -D__LIBXC2\ > -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 > CPPFLAGS = $$FFTW_INCLUDE $$ACML_INCLUDE $$LIBXC_INCLUDE $$LIBINT_INCLUDE > FCFLAGS = $(DFLAGS) -O2 --fast-math -ffree-form -ffree-line-length-none \ > -ftree-vectorize -funroll-loops -mtune=native\ > $$FFTW_INCLUDE $$ACML_INCLUDE $$LIBXC_INCLUDE $$LIBINT_INCLUDE > LDFLAGS = $(FCFLAGS) $$FFTW_LDFLAGS $$ACML_LDFLAGS $$LIBINT_LDFLAGS $$LIBXC_LDFLAGS > LIBS = -lacml -lfftw3 -lxcf90 -lxc -lderiv -lint -lm -ldl > > > > ------------------------------------------------------------------- > Linux-x86-64-gfortran.ssmp: > > CC = gcc > CPP = > FC = gfortran > LD = gfortran > AR = ar -r > DFLAGS = -D__ACML -D__FFTW3 -D__LIBINT -D__LIBXC2\ > -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 > CPPFLAGS = $$FFTW_INCLUDE $$ACML_INCLUDE $$LIBXC_INCLUDE $$LIBINT_INCLUDE > FCFLAGS = $(DFLAGS) -O0 -g -ffree-form -ffree-line-length-none\ > -fopenmp -ftree-vectorize -funroll-loops\ > -mtune=native\ > $$FFTW_INCLUDE $$ACML_INCLUDE $$LIBXC_INCLUDE $$LIBINT_INCLUDE > LDFLAGS = $(FCFLAGS) $$FFTW_LDFLAGS $$ACML_LDFLAGS $$LIBINT_LDFLAGS $$LIBXC_LDFLAGS -static-libgfortran > LIBS = -lacml -lfftw3 -lfftw3_threads -lxcf90 -lxc -lderiv -lint -lm -ldl > > > I have attached the error messages and the list of status of regtest for sopt. > > Any suggestions to what the problem might be? > > Thank you! > > -Birgitte Brydsö > > > > -- > 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 rel="nofollow">cp2k+...@googlegroups.com</a>. > To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>. > Visit this group at <a href="http://groups.google.com/group/cp2k" rel="nofollow" target="_blank" onmousedown="this.href='http://groups.google.com/group/cp2k';return true;" onclick="this.href='http://groups.google.com/group/cp2k';return true;">http://groups.google.com/group/cp2k</a>. > For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. > <output_regtest_acml_gfortran491.txt><error_summary.txt> -- The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336. </blockquote></div></blockquote></div>