<div dir="ltr">Hi Jerry,<div>OK, thanks for your clarification. Then I think the problem is that LIBINT uses values starting at 0, while CP2K starts at 1.</div><div>I mean, you have to use the following values to make things consistent:</div><div><br></div><div>LIBINT: --with-libint-max-am=5 --with-libderiv-max-am1=4</div><div>CP2K: -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5</div><div><br></div><div>Alfio</div><div><br></div><div><div><br>Il giorno mercoledì 28 febbraio 2018 01:21:34 UTC+1, Jerry Tanoury ha scritto:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi Alfio,<div>My mistake, I am using libint-1.1.4 (I accidentally wrote the version for libxc).<br>.<br>On Tuesday, February 27, 2018 at 5:21:41 PM UTC-5, 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>Dear Jerry,</div><div>As far as I know CP2K doesn't support libint-2...</div><div><br></div><div>Alfio</div><div><br></div><br><br>Il giorno martedì 27 febbraio 2018 19:46:25 UTC+1, Jerry Tanoury ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi,<br>I am trying to build CP2K 5.1 with Intel compilers and MKL libs.  I am using ComposerXE 2017 update 5 (2017.5.239) with associated MKL libs, and MPI library parallel studio 2017.5.061.  My arch file is attached.  At the end of the build I get the following error:<br><br>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------<br>ld: ld: Warning: size of symbol `build_deriv1_eri' changed from 5000 in /cluster/home/tanoury/CP2K/<wbr>cp2k-5.1/lib/CP2K_allintel/<wbr>popt/libcp2kmain.a(hfx_libint_<wbr>wrapper.o) to 10368 in /cluster/home/tanoury/CP2K/<wbr>intelbuilt_packages/2017u5/<wbr>libint-1.1.4/lib/libderiv.a(<wbr>init_libderiv.o)Warning: size of symbol `build_deriv1_eri' changed from 5000 in /cluster/home/tanoury/CP2K/<wbr>cp2k-5.1/lib/CP2K_allintel/<wbr>popt/libcp2kmain.a(hfx_libint_<wbr>wrapper.o) to 10368 in /cluster/home/tanoury/CP2K/<wbr>intelbuilt_packages/2017u5/<wbr>libint-1.1.4/lib/libderiv.a(<wbr>init_libderiv.o)<br><br>ld: Warning: size of symbol `build_deriv1_eri' changed from 5000 in /cluster/home/tanoury/CP2K/<wbr>cp2k-5.1/lib/CP2K_allintel/<wbr>popt/libcp2kmain.a(hfx_libint_<wbr>wrapper.o) to 10368 in /cluster/home/tanoury/CP2K/<wbr>intelbuilt_packages/2017u5/<wbr>libint-1.1.4/lib/libderiv.a(<wbr>init_libderiv.o)<br>ld: ld: Warning: size of symbol `build_eri' changed from 10368 in /cluster/home/tanoury/CP2K/<wbr>cp2k-5.1/lib/CP2K_allintel/<wbr>popt/libcp2kmain.a(hfx_libint_<wbr>wrapper.o) to 19208 in /cluster/home/tanoury/CP2K/<wbr>intelbuilt_packages/2017u5/<wbr>libint-1.1.4/lib/libint.a(<wbr>init_libint.o)Warning: size of symbol `build_eri' changed from 10368 in /cluster/home/tanoury/CP2K/<wbr>cp2k-5.1/lib/CP2K_allintel/<wbr>popt/libcp2kmain.a(hfx_libint_<wbr>wrapper.o) to 19208 in /cluster/home/tanoury/CP2K/<wbr>intelbuilt_packages/2017u5/<wbr>libint-1.1.4/lib/libint.a(<wbr>init_libint.o)<br><br>ld: Warning: size of symbol `build_eri' changed from 10368 in /cluster/home/tanoury/CP2K/<wbr>cp2k-5.1/lib/CP2K_allintel/<wbr>popt/libcp2kmain.a(hfx_libint_<wbr>wrapper.o) to 19208 in /cluster/home/tanoury/CP2K/<wbr>intelbuilt_packages/2017u5/<wbr>libint-1.1.4/lib/libint.a(<wbr>init_libint.o)<br>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------<br><br>My build of libint-2.2.2 is: ../configure --prefix=/cluster/home/<wbr>tanoury/CP2K/intelbuilt_<wbr>packages/2017u5/libint-1.1.4 --with-libint-max-am=6 --with-libderiv-max-am1=5 --with-cc="icc -O2 -xHost" --with-cc-optflags="-O2 -xHost" --with-cxx="icpc -O2 -xHost" --with-cxx-optflags="-O2 -xHost"<br><br>I've read previous threads about matching the am and am1 values between the CP2K build and the libint build, which I have done.  I'm not sure what's going on here.  <br><br>Thank you for the help,<br>Jerry<br></div></blockquote></div></blockquote></div></div></blockquote></div></div></div>