<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><p data-start="154" data-end="171" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">Dear Frederick,</p><p data-start="173" data-end="231" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">Thank you for your reply. Please find the details below:</p><ul data-start="233" data-end="1070" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><li data-start="233" data-end="385"><p data-start="235" data-end="385"><strong data-start="235" data-end="248">Hardware:</strong> <em data-start="270" data-end="382">I am running on an HPC cluster with CPU model and I was shared my running script before.</em></p></li><li data-start="386" data-end="640"><p data-start="388" data-end="640"><strong data-start="388" data-end="404">System size:</strong> My system contains <strong data-start="424" data-end="458">2454 molecules of water around 7362 atoms</strong> in total.</p></li><li data-start="641" data-end="895"><p data-start="643" data-end="669"><strong data-start="643" data-end="667">Compilation details:</strong></p><ul data-start="674" data-end="895"><li data-start="674" data-end="794"><p data-start="676" data-end="794">For CP2K <strong data-start="685" data-end="698">version 7</strong>, as follows</p><p data-start="676" data-end="794"><span style="color: rgb(1, 16, 0); font-family: Menlo; font-size: 11px;">CP2K version 7.1</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> Source code revision git:e635599</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack xsmm spglib mkl</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> compiler: Intel(R) Fortran Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.13.0 Build 20240602_000000</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> compiler options:</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> -I/sw/chem/cp2k/2024.1/cpu-clx/intel_2024.2-impi_2021.13//spglib-2.5</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> .0/install/include -I/sw/chem/cp2k/2024.1/cpu-clx/intel_2024.2-impi_</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> 2021.13//elpa-new_release_2023.11.001/install/include/elpa_openmp-20</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> 23.11.001/modules -I/sw/chem/cp2k/2024.1/cpu-clx/intel_2024.2-impi_2</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> 021.13//elpa-new_release_2023.11.001/install/include/elpa_openmp-202</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> 3.11.001/elpa -I/sw/chem/cp2k/2024.1/cpu-clx/intel_2024.2-impi_2021.</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> 13//libxsmm-1.17/install/include -I/sw/chem/cp2k/7.1/clx.el9/intel_2</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> 024.2-impi_2021.13//libxc-4.3.4/install/include -I/sw/chem/cp2k/2024</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> .1/cpu-clx/intel_2024.2-impi_2021.13//libint-v2.6.0-cp2k-lmax-5/inst</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> all/include -I/sw/compiler/intel/oneapi/mkl/2024.2/include/fftw/ -I/</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> sw/compiler/intel/oneapi/mkl/2024.2/include -I/sw/chem/cp2k/7.1/clx.</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> el9/intel_2024.2-impi_2021.13/cp2k-7.1/src/start/ -I/sw/chem/cp2k/7.</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> 1/clx.el9/intel_2024.2-impi_2021.13/cp2k-7.1/obj/local-static/psmp/e</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> xts/dbcsr -I/sw/comm/impi/mpi/2021.13/include/mpi -I/sw/comm/impi/mp</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> i/2021.13/include -I/sw/comm/impi/mpi/2021.13/include/mpi -c -O2 -fP</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> IC -fp-model precise -funroll-loops -qopenmp -qopenmp-simd -xCORE-AV</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> X512 -m64 -D__parallel -D__MPI_F08 -D__SPGLIB -D__ELPA -D__LIBXSMM -</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> D__LIBXC -D__LIBINT -D__FFTW3 -D__FFTW3_MKL -D__MKL -D__SCALAPACK -d</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> iag-disable=8291 -diag-disable=8293 -diag-disable=10448 -fpp -fpscom</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> p logicals -free -std08 -D__COMPILE_ARCH="local-static" "-D__COMPILE</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> _DATE="Fri Sep 27 15:48:17 CEST 2024"" -D__COMPILE_HOST="bcn1357" -D</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> __COMPILE_REVISION="git:e635599" -D__DATA_DIR="/sw/chem/cp2k/7.1/clx</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> .el9/intel_2024.2-impi_2021.13/cp2k-7.1/data" -D__SHORT_FILE__="star</span></p><p data-start="676" data-end="794"><em data-start="747" data-end="790">
</em></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> t/cp2k.F" </span></p></li><li data-start="799" data-end="895"><p data-start="801" data-end="895">For CP2K <strong data-start="810" data-end="828">version 2025.1</strong>,</p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> CP2K version 2025.1</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> Source code revision git:9635df4</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> cp2kflags: omp libint fftw3 fftw3_mkl libxc elpa parallel scalapack mpi_f08 cosma xsmm spglib mkl libdftd4 sirius hdf5</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> compiler: Intel(R) Fortran Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.13.1 Build 20240703_000000</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> compiler options:</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> -I/home/bzfbpela/.local/easybuild/software/sirius/7.6.1-clx.el9.inte</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> l//include/sirius -I/home/bzfbpela/.local/easybuild/software/pugixml</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> /1.15-clx.el9.intel//include -I/home/bzfbpela/.local/easybuild/softw</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> are/spla/1.6.1-clx.el9.intel//include -I/home/bzfbpela/.local/easybu</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> ild/software/SpFFT/1.1.0-clx.el9.intel//include -I/sw/dataformats/hd</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> f5/1.14.4.3/clx.el9/intel/include -I/sw/numerics/gsl/2.8/x86_64.el9/</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> /include -I/home/bzfbpela/.local/easybuild/software/spglib/2.5.0-clx</span></p><p style="margin: 0px; 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font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> lx.el9.intel//include//dftd4/Intel-2021.1.0.20240703/ -I/sw/compiler</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> /intel/oneapi/mkl/2024.2/include/fftw/ -I/sw/compiler/intel/oneapi/m</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> kl/2024.2/include -I/home/bzfbpela/.local/easybuild/build/CP2K/2025.</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> 1/system-system-clx.el9.intel-ifort/cp2k-2025.1/src/start/ -I/home/b</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> zfbpela/.local/easybuild/build/CP2K/2025.1/system-system-clx.el9.int</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> el-ifort/cp2k-2025.1/obj/CP2K-2025.1-clx.el9.intel-ifort/psmp/exts/d</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> bcsr -I/sw/comm/impi/mpi/2021.14/include/mpi -I/sw/comm/impi/mpi/202</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> 1.14/include -I/sw/comm/impi/mpi/2021.14/include/mpi -c -O2 -fPIC -f</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> p-model=precise -funroll-loops -qopenmp -qopenmp-simd -xCORE-AVX512 </span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> -m64 -traceback -D__parallel -D__MPI_F08 -D__INTEL_COMPILER -D__DATA</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> _DIR= -D__SIRIUS -D__SPLA -D__SPFFT -D__HDF5 -D__GSL -D__SPGLIB -D__</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> ELPA -D__LIBXSMM -D__LIBXC -D__LIBINT -D__COSMA -D__DFTD4 -D__FFTW3 </span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> -D__FFTW3_MKL -D__MKL -D__SCALAPACK -diag-disable=8291 -diag-disable</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> =8293 -diag-disable=10448 -fpp -fpscomp logicals -free -std08 -D__CO</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> MPILE_ARCH="CP2K-2025.1-clx.el9.intel-ifort" "-D__COMPILE_DATE="Mon </span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> Jun 16 17:51:46 CEST 2025"" -D__COMPILE_HOST="blogin7" -D__COMPILE_R</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> EVISION="git:9635df4" -D__DATA_DIR="/home/bzfbpela/.local/easybuild/</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> build/CP2K/2025.1/system-system-clx.el9.intel-ifort/cp2k-2025.1/data</span></p><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(1, 16, 0);"><span style="font-variant-ligatures: no-common-ligatures"> " -D__SHORT_FILE__="start/cp2k.F" </span></p><p data-start="801" data-end="895"><br></p></li></ul></li><li data-start="896" data-end="1070"><p data-start="898" data-end="1070"><strong data-start="898" data-end="911">Profiles:</strong> I will prepare and share profiling results shortly. In the meantime, I will run CP2K in <strong data-start="1000" data-end="1016">ENERGY_FORCE</strong>mode, as you suggested, to gather more information.</p></li></ul><p data-start="1072" data-end="1171" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">I was also shared input file earlier.</p><p data-start="1173" data-end="1209" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">Best regards,<br data-start="1186" data-end="1189">Somayeh Ahmadkhani</p><div><br><blockquote type="cite"><div>On 12 Aug 2025, at 10:34 AM, Frederick Stein <f.stein@hzdr.de> wrote:</div><br class="Apple-interchange-newline"><div><div style="caret-color: rgb(0, 0, 0); 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; -webkit-text-stroke-width: 0px; text-decoration: none;">Dear Somayeh,</div><div style="caret-color: rgb(0, 0, 0); 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; -webkit-text-stroke-width: 0px; text-decoration: none;">Generally, there a bunch of changes between versions 7 and 2025.2 making it hard to tell what the exact issue is. Can you provide more details regarding</div><div style="caret-color: rgb(0, 0, 0); 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; -webkit-text-stroke-width: 0px; text-decoration: none;">- What hardware are you running on?</div><div style="caret-color: rgb(0, 0, 0); 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; -webkit-text-stroke-width: 0px; text-decoration: none;">- How many atoms (or molecules etc.) does you system contain? My first guess considering your box size size and your files names is ca. 4096 H2O molecules.</div><div style="caret-color: rgb(0, 0, 0); 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; -webkit-text-stroke-width: 0px; text-decoration: none;">- How did you compile CP2K in both cases?</div><div style="caret-color: rgb(0, 0, 0); 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; -webkit-text-stroke-width: 0px; text-decoration: none;">- Can you provide profiles? It might already help to run CP2K in ENERGE_FORCE mode instead of MD to get some ideas.</div><div style="caret-color: rgb(0, 0, 0); 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; -webkit-text-stroke-width: 0px; text-decoration: none;">Best,</div><div style="caret-color: rgb(0, 0, 0); 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; -webkit-text-stroke-width: 0px; text-decoration: none;">Frederick</div></div></blockquote></div><br></body></html>
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