<div>Hello Naina,</div><div><br /></div><div>You should be ale to deactivate Sirius via: </div><div>--with-sirius=no</div><div> if you don't need the plane wave computations. </div><div><br /></div><div> The error indicates that SPLA is missing/defective. Do you have an error message for this? </div><div><br /></div><div>The options for the --with-...= are </div><div>=no</div><div>=install</div><div>=${PATH}</div><div>I don't think "yes" works. </div><div><br /></div><div>I think you you should use the tools/toolchain/install/arch/local.psmp</div><div>which is generated by the toolchain script for your setup. </div><div><br /></div><div>The toolchain is no longer the preferred method of installation. you could try a different installation option. </div><div><br /></div><div>best wishes,</div><div>Johann</div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, September 22, 2025 at 12:04:41 PM UTC+2 Naina Sethi 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>Dear Beliz,</div><div>I'm sorry for not getting back to you sooner. </div><div>I followed these steps:<br><span style="color:rgb(31,35,40);font-family:"Monaspace Neon",ui-monospace,SFMono-Regular,"SF Mono",Menlo,Consolas,"Liberation Mono",monospace;font-size:13.6px;background-color:rgb(246,248,250)">git clone --recursive <a href="https://github.com/cp2k/cp2k.git" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k.git&source=gmail&ust=1758623738697000&usg=AOvVaw2WicsHsfGEci-F0SNz3JT1">https://github.com/cp2k/cp2k.git</a> cp2k</span></div><div><span style="color:rgb(31,35,40);font-family:"Monaspace Neon",ui-monospace,SFMono-Regular,"SF Mono",Menlo,Consolas,"Liberation Mono",monospace;font-size:13.6px;background-color:rgb(246,248,250)">cd cp2k</span></div><div>cd tools/toolchain/<span style="color:rgb(31,35,40);font-family:"Monaspace Neon",ui-monospace,SFMono-Regular,"SF Mono",Menlo,Consolas,"Liberation Mono",monospace;font-size:13.6px;background-color:rgb(246,248,250)"></span></div><div>./install_cp2k_toolchain.sh --mpi-mode=openmpi --enable-cuda=no --with-openmpi</div><div><br></div><div> However I got the error, attaching the snapshot:</div><div>/usr/bin/ld: ../../src/libsirius_cxx.a(dmatrix.cpp.o): in function `sirius::la::dmatrix<double>::dmatrix()':<br>/opt/cp2k-master/tools/toolchain/build/SIRIUS-7.7.0/src/core/la/dmatrix.hpp:101: undefined reference to `spla::MatrixDistribution::create_mirror(ompi_communicator_t*)'<br>/usr/bin/ld: ../../src/libsirius_cxx.a(dmatrix.cpp.o): in function `sirius::la::dmatrix<std::complex<double> >::dmatrix()':<br>/opt/cp2k-master/tools/toolchain/build/SIRIUS-7.7.0/src/core/la/dmatrix.hpp:101: undefined reference to `spla::MatrixDistribution::create_mirror(ompi_communicator_t*)'<br>/usr/bin/ld: ../../src/libsirius_cxx.a(dmatrix.cpp.o): in function `sirius::la::dmatrix<double>::dmatrix(double*, int, int, sirius::la::BLACS_grid const&, int, int)':<br>/opt/cp2k-master/tools/toolchain/build/SIRIUS-7.7.0/src/core/la/dmatrix.cpp:61: undefined reference to `spla::MatrixDistribution::create_blacs_block_cyclic(ompi_communicator_t*, char, int, int, int,<br> int)'<br>/usr/bin/ld: ../../src/libsirius_cxx.a(dmatrix.cpp.o): in function `sirius::la::dmatrix<double>::dmatrix(double*, int, int)':<br>/opt/cp2k-master/tools/toolchain/build/SIRIUS-7.7.0/src/core/la/dmatrix.cpp:100: undefined reference to `spla::MatrixDistribution::create_mirror(ompi_communicator_t*)'<br>/usr/bin/ld: ../../src/libsirius_cxx.a(dmatrix.cpp.o): in function `sirius::la::dmatrix<double>::dmatrix(int, int, sirius::la::BLACS_grid const&, int, int, sirius::memory_t)':<br>/opt/cp2k-master/tools/toolchain/build/SIRIUS-7.7.0/src/core/la/dmatrix.cpp:37: undefined reference to `spla::MatrixDistribution::create_blacs_block_cyclic(ompi_communicator_t*, char, int, int, int,<br> int)'<br>/usr/bin/ld: ../../src/libsirius_cxx.a(dmatrix.cpp.o): in function `sirius::la::dmatrix<double>::dmatrix(int, int, sirius::memory_t)':<br>/opt/cp2k-master/tools/toolchain/build/SIRIUS-7.7.0/src/core/la/dmatrix.cpp:76: undefined reference to `spla::MatrixDistribution::create_mirror(ompi_communicator_t*)'<br>/usr/bin/ld: ../../src/libsirius_cxx.a(dmatrix.cpp.o): in function `sirius::la::dmatrix<double>::dmatrix(int, int, sirius::memory_pool&, std::__cxx11::basic_string<char, std::char_traits<char>, std:<br>:allocator<char> > const&)':<br>/opt/cp2k-master/tools/toolchain/build/SIRIUS-7.7.0/src/core/la/dmatrix.cpp:88: undefined reference to `spla::MatrixDistribution::create_mirror(ompi_communicator_t*)'<br>/usr/bin/ld: ../../src/libsirius_cxx.a(dmatrix.cpp.o): in function `sirius::la::dmatrix<double>::dmatrix(int, int, sirius::la::BLACS_grid const&, int, int, sirius::memory_pool&)':<br>/opt/cp2k-master/tools/toolchain/build/SIRIUS-7.7.0/src/core/la/dmatrix.cpp:122: undefined reference to `spla::MatrixDistribution::create_blacs_block_cyclic(ompi_communicator_t*, char, int, int, int<br>, int)'<br>/usr/bin/ld: ../../src/libsirius_cxx.a(dmatrix.cpp.o): in function `sirius::la::dmatrix<std::complex<double> >::dmatrix(std::complex<double>*, int, int, sirius::la::BLACS_grid const&, int, int)':<br>/opt/cp2k-master/tools/toolchain/build/SIRIUS-7.7.0/src/core/la/dmatrix.cpp:61: undefined reference to `spla::MatrixDistribution::create_blacs_block_cyclic(ompi_communicator_t*, char, int, int, int,<br> int)'<br>/usr/bin/ld: ../../src/libsirius_cxx.a(dmatrix.cpp.o): in function `sirius::la::dmatrix<std::complex<double> >::dmatrix(std::complex<double>*, int, int)':<br>/opt/cp2k-master/tools/toolchain/build/SIRIUS-7.7.0/src/core/la/dmatrix.cpp:100: undefined reference to `spla::MatrixDistribution::create_mirror(ompi_communicator_t*)'<br>/usr/bin/ld: ../../src/libsirius_cxx.a(dmatrix.cpp.o): in function `sirius::la::dmatrix<std::complex<double> >::dmatrix(int, int, sirius::la::BLACS_grid const&, int, int, sirius::memory_t)':<br>/opt/cp2k-master/tools/toolchain/build/SIRIUS-7.7.0/src/core/la/dmatrix.cpp:37: undefined reference to `spla::MatrixDistribution::create_blacs_block_cyclic(ompi_communicator_t*, char, int, int, int,<br> int)'<br>/usr/bin/ld: ../../src/libsirius_cxx.a(dmatrix.cpp.o): in function `sirius::la::dmatrix<std::complex<double> >::dmatrix(int, int, sirius::memory_t)':<br>/opt/cp2k-master/tools/toolchain/build/SIRIUS-7.7.0/src/core/la/dmatrix.cpp:76: undefined reference to `spla::MatrixDistribution::create_mirror(ompi_communicator_t*)'<br>/usr/bin/ld: ../../src/libsirius_cxx.a(dmatrix.cpp.o): in function `sirius::la::dmatrix<std::complex<double> >::dmatrix(int, int, sirius::memory_pool&, std::__cxx11::basic_string<char, std::char_tra<br>its<char>, std::allocator<char> > const&)':<br>/opt/cp2k-master/tools/toolchain/build/SIRIUS-7.7.0/src/core/la/dmatrix.cpp:88: undefined reference to `spla::MatrixDistribution::create_mirror(ompi_communicator_t*)'<br>/usr/bin/ld: ../../src/libsirius_cxx.a(dmatrix.cpp.o): in function `sirius::la::dmatrix<std::complex<double> >::dmatrix(int, int, sirius::la::BLACS_grid const&, int, int, sirius::memory_pool&)':<br>/opt/cp2k-master/tools/toolchain/build/SIRIUS-7.7.0/src/core/la/dmatrix.cpp:122: undefined reference to `spla::MatrixDistribution::create_blacs_block_cyclic(ompi_communicator_t*, char, int, int, int<br>, int)'<br>collect2: error: ld returned 1 exit status<br>/opt/cp2k-master/tools/toolchain/install/openmpi-5.0.8/bin/mpicxx -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -mtune=native -Wall -O3 -DNDEBUG CMakeFiles/atom.dir/atom.cpp.o -o atom  -Wl,-rpath,/o<br>pt/intel/oneapi/mkl/latest/lib/intel64::::::::::::::::::::::: ../../src/libsirius_cxx.a /opt/cp2k-master/tools/toolchain/install/gsl-2.8/lib/libgsl.a /opt/cp2k-master/tools/toolchain/install/libxc-7<br>.0.0/lib/libxc.a /opt/cp2k-master/tools/toolchain/install/spglib-2.5.0/lib/libsymspg.a /opt/cp2k-master/tools/toolchain/install/hdf5-1.14.6/lib/libhdf5.so.310.5.1 -ldl /opt/cp2k-master/tools/toolcha<br>in/install/COSMA-2.7.0/lib/libcosta.a /opt/cp2k-master/tools/toolchain/install/libvdwxc-0.4.0/lib/libvdwxc.a /opt/cp2k-master/tools/toolchain/install/SpFFT-1.1.1/lib/libspfft.a -Wl,--start-group /op<br>t/intel/oneapi/mkl/latest/lib/intel64/libmkl_intel_lp64.so /opt/intel/oneapi/mkl/latest/lib/intel64/libmkl_sequential.so /opt/intel/oneapi/mkl/latest/lib/intel64/libmkl_core.so -Wl,--end-group -lpth<br><b>read /opt/cp2k-master/tools/toolchain/install/SpLA-1.6.1/lib/libspla.a /opt/cp2k-master/tools/toolchain/install/gsl-2.8/lib/libgsl.a /opt/cp2k-master/tools/toolchain/install/gsl-2.8/lib/libgslcblas.<br>a /opt/cp2k-master/tools/toolchain/install/openblas-0.3.30/lib/libopenblas.so -lm -ldl /opt/cp2k-master/tools/toolchain/install/pugixml-1.15/lib/libpugixml.a<br>make[2]: *** [apps/atoms/CMakeFiles/atom.dir/build.make:119: apps/atoms/atom] Error 1<br>make[2]: Leaving directory '/opt/cp2k-master/tools/toolchain/build/SIRIUS-7.7.0/build'<br>make[1]: *** [CMakeFiles/Makefile2:314: apps/atoms/CMakeFiles/atom.dir/all] Error 2<br>make[1]: Leaving directory '/opt/cp2k-master/tools/toolchain/build/SIRIUS-7.7.0/build'<br>make: *** [Makefile:139: all] Error 2<br>/opt/cp2k-master/tools/toolchain/scripts/tool_kit.sh: line 680: /opt/cp2k-master/tools/toolchain/install/sirius-7.7.0/install_successful: No such file or directory</b></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, September 16, 2025 at 5:24:58 PM UTC+5:30 Beliz Gökmen 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 style="line-break:after-white-space">Hi Naina,<div><br><span>Could you please share the exact steps you took for compiling CP2K including the configuration you used?</span><div><br><div>
<div>Best,</div><div>Beliz</div>

</div>
<div><br><blockquote type="cite"></blockquote></div></div></div></div><div style="line-break:after-white-space"><div><div><div><blockquote type="cite"><div>On 16 Sep 2025, at 09:01, Naina Sethi <<a rel="nofollow">sethin...@gmail.com</a>> wrote:</div><br></blockquote></div></div></div></div><div style="line-break:after-white-space"><div><div><div><blockquote type="cite"><div><span style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;float:none;display:inline!important">Hi Dr. </span><span style="font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-indent:0px;text-transform:none;white-space:nowrap;word-spacing:0px;text-decoration:none;color:rgb(32,33,36);font-family:Roboto,Arial,sans-serif;letter-spacing:0.25px">Beliz,</span><div style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing:0.25px">I tried installing the developer version of CP2K; however, I couldn't succeed.</span></font><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:16px">I was unable to complete the installation due to an issue with the source code of </span><b style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:16px">Sirius</b><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:16px">, which is a required dependency for CP2K.</span></div></div></blockquote></div></div></div></div><div style="line-break:after-white-space"><div><div><div><blockquote type="cite"><div><div style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><font face="Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif"><span style="font-size:16px">Could you please suggest some solution?<br></span></font><br></div><div class="gmail_quote" style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" class="gmail_attr">On Wednesday, September 10, 2025 at 7:34:40 PM UTC+5:30 Beliz Gökmen wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">Hi Naina,<div>Thanks for reporting this. You can find the updated code in the development version of<span> </span><a href="https://github.com/cp2k/cp2k" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k&source=gmail&ust=1758623738697000&usg=AOvVaw1hwWKLN7UBS1NFW3b-HpxS">cp2k</a>.</div><div>Best,</div><div>Beliz<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, 8 September 2025 at 05:17:23 UTC-5 Naina Sethi wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">Even with periodic none in subsystem gives same results.<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, September 8, 2025 at 2:43:25 PM UTC+5:30 Johann Pototschnig wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div>You are still missing the "PERIODIC NONE" in the SUBSYS section:</div><div><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL.PERIODIC" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html%23CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL.PERIODIC&source=gmail&ust=1758623738697000&usg=AOvVaw213X2Hus9IoXNLseatYtbq">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL.PERIODIC</a></div><div><br></div><div>There is a warning in your output.</div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, September 5, 2025 at 8:42:47 PM UTC+2 Naina Sethi wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">Dear Prof. Hutter,<div>Is there any mistake in my input setup? Could you please help.<br><div><br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, August 25, 2025 at 3:05:15 PM UTC+5:30 Naina Sethi wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><p>I am using CP2K version 2024.3 and attempted to reproduce one of the sample calculations on the benzene molecule (<a rel="noopener nofollow" href="https://www.cp2k.org/exercises:2015_ethz_mmm:infra_red" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.cp2k.org/exercises:2015_ethz_mmm:infra_red&source=gmail&ust=1758623738697000&usg=AOvVaw1t7YHFaZl1YjLkxi1xrVP6">https://www.cp2k.org/exercises:2015_ethz_mmm:infra_red<span aria-hidden="true"></span></a>). However, I am unable to obtain force constants similar to those that i get from gaussian. While the vibrational frequencies, IR intensities, and reduced masses agree perfectly with Gaussian results, the force constants differ significantly(specifically for lower frequency regime). This discrepancy is concerning because the magnitude of the force constants is critical for my work. Could you please advise whether this might be related to changes in the code since the example was prepared, or if I might be missing something in my setup?</p><p>I am attaching the Input and output files from CP2K and gaussian calculation. Kindly suggest. </p><p>Thank you very much for your time and guidance.</p><p>Best regards,</p><br></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div><div style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><br></div></div></blockquote></div></div></div></div><div style="line-break:after-white-space"><div><div><div><blockquote type="cite"><div><span style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;float:none;display:inline!important">--<span> </span></span><br style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><span style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;float:none;display:inline!important">You received this message because you are subscribed to the Google Groups "cp2k" group.</span><br style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"></div></blockquote></div></div></div></div><div style="line-break:after-white-space"><div><div><div><blockquote type="cite"><div><span style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;float:none;display:inline!important">To unsubscribe from this group and stop receiving emails from it, send an email to<span> </span></span><a style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px" rel="nofollow">cp2k+uns...@googlegroups.com</a><span style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;float:none;display:inline!important">.</span><br style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><span style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;float:none;display:inline!important">To view this discussion visit<span> </span></span><a href="https://groups.google.com/d/msgid/cp2k/b9529462-1761-4c35-bb6d-380029c4cc40n%40googlegroups.com?utm_mediu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