<div dir="ltr">Sorry, I didn't mention that: it is GNU.<div><br></div><div>Alfio<br><br>Il giorno mercoledì 2 dicembre 2015 17:01:50 UTC+1, iskarmou ha scritto:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear Alfio,<br><br>thanks for the suggestions.<br>I will give it a try.<br>Which compiler did you use to <br>compile this libint version?<br><br>Yannis<br><br><br><br>On Wednesday, December 2, 2015 at 12:11:37 PM UTC, 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">Dear Yannis,<div>the suggestion makes sense... </div><div><br></div><div>The directory you are using is not exported to the computer nodes, so you need to change to scratch (just copy everything in the scratch and run from there).</div><div>But, but, you can also try to use my libint compiled for XK7:</div><div><br></div><div><a href="https://www.dropbox.com/sh/bqam3klxgq8xnbi/AACkwdtbAjDhDnSJz9leG9sDa?dl=0" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\75https%3A%2F%2Fwww.dropbox.com%2Fsh%2Fbqam3klxgq8xnbi%2FAACkwdtbAjDhDnSJz9leG9sDa%3Fdl%3D0\46sa\75D\46sntz\0751\46usg\75AFQjCNEY7QIUMWMCzFg8ZlBkzHf8XDfW9g';return true;" onclick="this.href='https://www.google.com/url?q\75https%3A%2F%2Fwww.dropbox.com%2Fsh%2Fbqam3klxgq8xnbi%2FAACkwdtbAjDhDnSJz9leG9sDa%3Fdl%3D0\46sa\75D\46sntz\0751\46usg\75AFQjCNEY7QIUMWMCzFg8ZlBkzHf8XDfW9g';return true;">https://www.dropbox.com/sh/<wbr>bqam3klxgq8xnbi/<wbr>AACkwdtbAjDhDnSJz9leG9sDa?dl=0</a><br></div><div><br></div><div>Download and see if it works with CP2K :)</div><div><br></div><div>Best regards,</div><div><br></div><div>Alfio</div><div><br><br>Il giorno mercoledì 2 dicembre 2015 11:31:56 UTC+1, iskarmou ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Alfio,<br><br>using the GNU programming environment (by performing a module swap)<br>I managed to compile libxc.<br>However I still have the same problem with libint.<br>The support group of Titan told me that<br><font size="2"><span style="font-size:10pt">the compiler wrappers create executables for<br>
the compute nodes' architecture, which produce an "Illegal instruction" error<br>
when executed on the login/external nodes.<br>So I was advised to run the<br>configure step on the login node, and then submit an interactive job and<br>execute the make step on a compute node via aprun.<br>However, when I do such a thing I get an error:<br>Exec /usr/bin/make failed: chdir /autofs/nccs-svm1_home1/<wbr>iskarmou No such file or directory<br>Any ideas on how to proceed further?<br><br>Yannis<br><br></span></font><br>On Wednesday, December 2, 2015 at 7:48:14 AM UTC, 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 iskarmou,</div><div>CP2K doesn't support entirely the CRAY compiler (time ago I was able to compile CP2K with CCE, but there were a coupe of problems).</div><div>I can suggest to use GNU instead.</div><div><br></div><div>However, if you want to give a try with new CCE version, I did a test compiling libint-1.1.5 with CCE and it worked for me on Daint (Cray XC30 at CSCS):</div><div><br></div><div>My modules:</div><div><br></div><div><div>[08:44:26] alazzaro@daint102:~/project/<wbr>cp2k/libint/libint-1.1.5_cray > module list</div><div>Currently Loaded Modulefiles:</div><div> 1) modules/<a href="http://3.2.10.3" rel="nofollow" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2F3.2.10.3\46sa\75D\46sntz\0751\46usg\75AFQjCNGNW7_0qcDM5aUsnOjzShBQV4foNg';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2F3.2.10.3\46sa\75D\46sntz\0751\46usg\75AFQjCNGNW7_0qcDM5aUsnOjzShBQV4foNg';return true;">3.2.10.3</a> 10) udreg/2.3.2-1.0502.10518.2.17.<wbr>ari 19) atp/1.8.2</div><div> 2) eswrap/1.1.0-1.020200.1231.0 11) ugni/6.0-1.0502.10863.8.29.ari 20) PrgEnv-cray/5.2.82</div><div> 3) switch/1.0-1.0502.60522.1.61.<wbr>ari 12) pmi/5.0.7-1.0000.10678.155.25.<wbr>ari 21) craype-sandybridge</div><div> 4) craype-network-aries 13) dmapp/7.0.1-1.0502.11080.8.76.<wbr>ari 22) slurm</div><div> 5) cce/8.4.0 14) gni-headers/4.0-1.0502.10859.<wbr>7.8.ari 23) cray-mpich/7.2.2</div><div> 6) craype/2.4.0 15) xpmem/0.1-2.0502.64982.5.3.ari 24) alps/5.2.4-2.0502.9822.32.1.<wbr>ari</div><div> 7) totalview-support/1.1.4 16) dvs/2.5_0.9.0-1.0502.2188.1.<wbr>116.ari 25) ddt/5.1</div><div> 8) totalview/8.11.0 17) alps/5.2.4-2.0502.9774.31.11.<wbr>ari 26) fftw/<a href="http://3.3.4.3" rel="nofollow" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2F3.3.4.3\46sa\75D\46sntz\0751\46usg\75AFQjCNHvtjIJaBRw25c0R1aKUki_KroeWg';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2F3.3.4.3\46sa\75D\46sntz\0751\46usg\75AFQjCNHvtjIJaBRw25c0R1aKUki_KroeWg';return true;">3.3.4.3</a></div><div> 9) cray-libsci/13.0.4 18) rca/1.0.0-2.0502.60530.1.62.<wbr>ari</div></div><div><br></div><div>(Note that I don't have GPU modules loaded, that's fine. Make sure to have the right CRAYPE module)</div><div><br></div><div><div>./configure --prefix=/project/ch5/<wbr>alazzaro/cp2k/libint/libint_<wbr>cray CC=cc CXX=CC </div></div><div>make -j8</div><div>make install</div><div><br></div><div>I didn't try for libxc, but there it looks like that you are mixing static and dynamic linking. Could you check that?</div><div><br></div><div>Alfio</div><br><br>Il giorno martedì 1 dicembre 2015 15:24:06 UTC+1, iskarmou ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear all,<br><br>I am trying to install the libint-1.1.4 and libxc-2.2.0 libraries in order<br>to compile cp2k-2.5.0 on a Cray supercomputer ( Titan).<br>When I am trying to use the cc and CC wrappers in the Cray environment<br>I cannot compile the libraries. On the other hand, there is no problem<br>with gnu and intel compilers.<br>Any ideas on how to resolve this problem?<br><br>The error message for libxc is:<br>libtool: link: cc -g -O2 -o xc-info xc-info.o -lm ./.libs/libxc.a<br>./.libs/libxc.a(gga_c_q2d.o): In function `work_gga_c$$CFE_id_af3916ee_<wbr>7fd6a169':<br>/autofs/nccs-svm1_home1/<wbr>iskarmou/soft_tgz/libxc-2.2.0/<wbr>src/work_gga_c.c:86: undefined reference to `xc_gga_c_q2d_func'<br>/opt/cray/cce/8.4.0/cray-<wbr>binutils/x86_64-unknown-linux-<wbr>gnu/bin/ld: link errors found, deleting executable `xc-info'<br><br><br>libint error:<br><br>make[3]: Entering directory `/autofs/nccs-svm1_home1/<wbr>iskarmou/soft_tgz/libint-1.1.<wbr>4/src/lib/libint'<br>if test -f "make_libsrcdir"; then \<br>make rm_libsrcdir; \<br>fi; \<br>/usr/bin/install -c -d -m 0755 tmp/libint || exit 1; \<br>ln -s tmp/libint src || exit 1; \<br> echo "Last time the library source directory was created:\c" > make_libsrcdir<br>date >> make_libsrcdir<br>cp -f /autofs/nccs-svm1_home1/<wbr>iskarmou/soft_tgz/libint-1.1.<wbr>4/src/lib/libint/Makefile.<wbr>library tmp/libint/Makefile<br>cd src; /ccs/home/iskarmou/soft_tgz/<wbr>libint-1.1.4/src/lib/libint/..<wbr>/../../src/bin/libint/build_<wbr>libint<br>/bin/sh: line 1: 13487 Illegal instruction /ccs/home/iskarmou/soft_tgz/<wbr>libint-1.1.4/src/lib/libint/..<wbr>/../../src/bin/libint/build_<wbr>libint<br>make[3]: *** [tmp/libint/libint.h] Error 132<br><br></div></blockquote></div></blockquote></div></blockquote></div></div></blockquote></div></blockquote></div></div>