<div>It seems you are building with slurm or another queuing system. </div><div>This system checks the memory usage and kills the process if it tries to use to much memory. </div><div>(oom-kill)</div><div><br /></div><div>Libint requires a lot of memory during compilation, so this is a point where it fails sometimes. </div><div><br /></div><div>Solutions are to tell your queuing system that you need more memory and/or reduce the number of MPI processes. </div><div>The install_cp2k_toolchain.sh script will try to use all MPI-processes, which will require more memory. </div><div>Adding "-j 10 " will restrict the number of processes. </div><div><br /></div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, July 30, 2026 at 9:55:14 AM UTC+2 yw zhang wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr">Thanks for your suggestions. I follow your instructions but met the same error in cp2k 2026.2. For cp2k 2025.2, I met the error in building scalapack. It seems that the icx has a much strict check rule. <div><br></div><div> BI_ivmcopy(Mpval(m), Mpval(n), A, tlda, bp2->Buff);<br> ^<br>/project/angstrom/ywzhang/apps/cp2k/cp2k-2025.2/tools/toolchain/build/scalapack-2.2.2/BLACS/SRC/igsum2d_.c:229:10: error: call to undeclared function 'BI_ivmcopy'; ISO C99 and later do not support implicit function declarations [-Wimplicit-function-declaration]<br> BI_ivmcopy(Mpval(m), Mpval(n), A, tlda, bp->Buff);<br> ^<br>4 errors generated.<br>make[2]: *** [CMakeFiles/scalapack.dir/build.make:642: CMakeFiles/scalapack.dir/BLACS/SRC/igsum2d_.c.o] Error 1<br>make[2]: Leaving directory '/project/angstrom/ywzhang/apps/cp2k/cp2k-2025.2/tools/toolchain/build/scalapack-2.2.2/build'<br>make[1]: *** [CMakeFiles/Makefile2:345: CMakeFiles/scalapack.dir/all] Error 2<br>make[1]: Leaving directory '/project/angstrom/ywzhang/apps/cp2k/cp2k-2025.2/tools/toolchain/build/scalapack-2.2.2/build'<br>make: *** [Makefile:169: all] Error 2<br>/project/angstrom/ywzhang/apps/cp2k/cp2k-2025.2/tools/toolchain/scripts/tool_kit.sh: line 680: /project/angstrom/ywzhang/apps/cp2k/cp2k-2025.2/tools/toolchain/install/scalapack-2.2.2/install_successful: No such file or directory</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Stanislav Bachurin <<a href data-email-masked rel="nofollow">bachurin...@gmail.com</a>> 于2026年7月30日周四 13:47写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto">You set the MPI versions of the compilers in the environment variables. Try setting the standard ones instead: icx, icpx, and ifx. In theory, the system should automatically apply the MPI wrappers wherever necessary.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">чт, 30 июл. 2026 г., 07:05 yw zhang <<a href data-email-masked rel="nofollow">phy...@gmail.com</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">I dont't have such an issue if I install the cp2k 2025.2 version:<div>==================== Installing LIBINT ====================<br>wget --quiet <a href="https://www.cp2k.org/static/downloads/libint-v2.6.0-cp2k-lmax-5.tgz" rel="noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.cp2k.org/static/downloads/libint-v2.6.0-cp2k-lmax-5.tgz&source=gmail&ust=1785831684068000&usg=AOvVaw2_tU0hmF-aeZjyUAwYQ5sz">https://www.cp2k.org/static/downloads/libint-v2.6.0-cp2k-lmax-5.tgz</a> -O libint-v2.6.0-cp2k-lmax-5.tgz<br>libint-v2.6.0-cp2k-lmax-5.tgz: OK<br>Checksum of libint-v2.6.0-cp2k-lmax-5.tgz Ok<br>Installing from scratch into /project/angstrom/ywzhang/apps/cp2k/cp2k-2025.2/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5<br>Step libint took 683.00 seconds.</div><div><br></div><div>The liblnt can be installed successfully without the memory error.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">yw zhang <<a href rel="noreferrer nofollow" data-email-masked>phy...@gmail.com</a>> 于2026年7月30日周四 11:21写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hello, everyone, <div><br></div><div>I am compiling the cp2k 2026.2 version using toolchain with cmake in my cluster. I use the following script:</div><div>source /opt/shared/.spack-edge/dist/bin/setup-env.sh -y<br>module load intel-oneapi-compilers/2023.2.4-raos663<br>module load intel-oneapi-mpi/2021.14.2-x86_64_v4-whckjok<br>module load cmake/3.31.6-npbmige<br><br>export CC=mpiicc<br>export CXX=mpiicpc<br>export FC=mpiifort<br></div><div><br></div><div>./install_cp2k_toolchain.sh \<br> --with-intel=system \<br> --mpi-mode=intelmpi \<br> --with-cmake=system \<br> --with-plumed=install \<br> --with-libint=install \<br> --with-elpa=install \<br> --with-libxsmm=install \<br> --with-libxc=install \<br> --with-fftw=install \<br> --with-openblas=install \<br> --with-scalapack=install \<br> --with-cosma=install \<br> --with-sirius=install \<br> --with-libvdwxc=install \<br> --with-spglib=install \<br> --with-hdf5=install \<br> --with-libtorch=yes \<br></div><div><br></div><div>But I always met the following error information in libin:</div><div>[ 99%] Built target int-obj<br>[ 99%] Linking CXX static library libint2.a<br>[ 99%] Built target int-static<br>make[2]: *** [CMakeFiles/libint_f.dir/build.make:117: CMakeFiles/libint_f.dir/depend] Killed<br>make[1]: *** [CMakeFiles/Makefile2:156: CMakeFiles/libint_f.dir/all] Error 2<br>make: *** [Makefile:136: all] Error 2<br>slurmstepd: error: Detected 1 oom-kill event(s) in StepId=1673835.batch. Some of your processes may have been killed by the cgroup out-of-memory handler.<br></div><div><br></div><div><br></div><div>I have applied a maximum memory 180G. But it's still big enough. I check the memory usage:</div><div>JobID State ExitCode DerivedExitCode ReqMem MaxRSS Elapsed Timelimit <br>------------ ---------- -------- --------------- ---------- ---------- ---------- ---------- <br>1673835 OUT_OF_ME+ 0:125 0:0 191904M 01:40:42 1-00:00:00 <br>1673835.bat+ OUT_OF_ME+ 0:125 181350916K 01:40:42 </div><div><br></div><div><br></div><div>I would appreciate it very much if any help can be offered. </div><div><br></div><div>Best,</div><div>Yao-Wen</div><div><br></div><div><br></div></div>
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