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    <p>Dear Matthias, <br>
    </p>
    <p>Do you know if there is a easy way to use plumed modules beyond
      the default ones with these docker images ? Some modules I need
      are deactivated by default. I have no experience in editing docker
      images, and this may rather be a question for the plumed forum...</p>
    <p>Thank you again,</p>
    <p>Q.<br>
    </p>
    <div class="moz-cite-prefix">On 09/11/2023 15:57, Krack Matthias
      wrote:<br>
    </div>
    <blockquote type="cite"
cite="mid:ZRAP278MB0827795C76D23FF284B7D273F4AFA@ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM">
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        content="Microsoft Word 15 (filtered medium)">
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        <p class="MsoNormal"><span lang="DE-CH">Dear Quentin</span></p>
        <p class="MsoNormal"><span lang="DE-CH"> </span></p>
        <p class="MsoNormal"><span lang="EN-US">I am glad to read that
            you could solve the problems by using the provided container
            images.</span></p>
        <p class="MsoNormal"><span lang="EN-US"> </span></p>
        <p class="MsoNormal"><span lang="EN-US">For future reference, I
            would like the mention that the README and the docker files
            for CP2K production containers have been moved to a separate
            repository on GitHub called <a
              href="https://github.com/cp2k/cp2k-containers"
              moz-do-not-send="true">cp2k-containers</a>, recently.
            Therefore, the links in my previous mail are no longer
            valid. The CP2K production containers can be download from
            DockerHub
            <a href="https://hub.docker.com/r/cp2k/cp2k/tags/"
              moz-do-not-send="true">here</a>.</span></p>
        <p class="MsoNormal"><span lang="EN-US"> </span></p>
        <p class="MsoNormal"><span lang="EN-US">Best</span></p>
        <p class="MsoNormal"><span lang="EN-US"> </span></p>
        <p class="MsoNormal"><span lang="EN-US">Matthias</span></p>
        <p class="MsoNormal"><span lang="EN-US"> </span></p>
        <div id="mail-editor-reference-message-container">
          <div>
            <div>
              <p class="MsoNormal">
                <b><span>From: </span></b><span><a class="moz-txt-link-abbreviated" href="mailto:cp2k@googlegroups.com">cp2k@googlegroups.com</a>
                  <a class="moz-txt-link-rfc2396E" href="mailto:cp2k@googlegroups.com"><cp2k@googlegroups.com></a> on behalf of Quentin
                  Pessemesse <a class="moz-txt-link-rfc2396E" href="mailto:q.pessemesse@gmail.com"><q.pessemesse@gmail.com></a><br>
                  <b>Date: </b>Thursday, 9 November 2023 at 15:33<br>
                  <b>To: </b>cp2k <a class="moz-txt-link-rfc2396E" href="mailto:cp2k@googlegroups.com"><cp2k@googlegroups.com></a><br>
                  <b>Subject: </b>Re: [CP2K:19485] Memory Leak on CP2k
                  9.1</span></p>
            </div>
            <p class="MsoNormal"><span>Dear Matthias,
              </span></p>
            <div>
              <p class="MsoNormal"><span>Thank you very much for your
                  help, we were able to solve the memory leak issue by
                  using the mpi that is compiled with the image, with
                  some modifications to the command you provided to
                  account for specificities of the cluster.</span></p>
            </div>
            <div>
              <p class="MsoNormal"><span>Best,</span></p>
            </div>
            <div>
              <p class="MsoNormal"><span>Quentin</span></p>
            </div>
            <p class="MsoNormal"><span> </span></p>
            <div>
              <div>
                <p class="MsoNormal"><span>Le vendredi 6 octobre 2023 à
                    15:16:09 UTC+2, Krack Matthias a écrit :</span></p>
              </div>
              <blockquote>
                <div>
                  <div>
                    <p class="MsoNormal">
                      <span lang="EN-US">Dear Quentin</span><span></span></p>
                    <p class="MsoNormal">
                      <span lang="EN-US"> </span><span></span></p>
                    <p class="MsoNormal">
                      <span lang="EN-US">These containers are built
                        differently following the usual cp2k toolchain
                        installation process. There is no
                      </span><span>/opt/cp2k-toolchain/</span><span
                        lang="EN-US"> folder but the folder
                        /opt/cp2k/tools/toolchain/install/. There is no
                        need, however, to source that setup file,
                        because the <a
href="https://github.com/mkrack/cp2k/blob/master/tools/docker/production/Dockerfile.2023.2_mpich_generic_psmp#L83"
                          target="_blank" moz-do-not-send="true">
                          entrypoint.sh</a> script takes already care of
                        that. You should be able to run the container as
                        described in the</span><span lang="EN-US">
                        <a
href="https://github.com/mkrack/cp2k/blob/master/tools/docker/production/README.md"
                          target="_blank" moz-do-not-send="true">
                          READ.me</a>.</span><span></span></p>
                    <p class="MsoNormal">
                      <span lang="EN-US"> </span><span></span></p>
                    <p class="MsoNormal">
                      <span lang="EN-US">Best</span><span></span></p>
                    <p class="MsoNormal">
                      <span lang="EN-US"> </span><span></span></p>
                    <p class="MsoNormal">
                      <span lang="EN-US">Matthias</span><span></span></p>
                    <p class="MsoNormal">
                      <span lang="EN-US"> </span><span></span></p>
                  </div>
                </div>
                <div>
                  <div>
                    <div>
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                        <div>
                          <p class="MsoNormal">
                            <b><span>From: </span></b><span><span
                                class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a></span>
                              <<span class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a></span>>
                              on behalf of Quentin Pessemesse <<span
                                class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:q.pess...@gmail.com">q.pess...@gmail.com</a></span>><br>
                              <b>Date: </b>Friday, 6 October 2023 at
                              14:59<br>
                              <b>To: </b>cp2k <<span
                                class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a></span>><br>
                              <b>Subject: </b>Re: [CP2K:19312] Memory
                              Leak on CP2k 9.1</span><span></span></p>
                        </div>
                        <div>
                          <p class="MsoNormal">
                            <span>Dear Matthias, </span></p>
                        </div>
                        <div>
                          <p class="MsoNormal">
                            <span>Thank you kindly for your advice, I
                              will try these different versions as soon
                              as possible.</span></p>
                        </div>
                        <div>
                          <p class="MsoNormal">
                            <span>I've built the docker image for an
                              openmpi version of CP2k on the cluster.
                              With version 2023.1, I used to source the
                              environment variables using " source
                              /opt/cp2k-toolchain/install/setup". This
                              does not work anymore. Is it a problem on
                              the image's end or on the cluster end ?</span></p>
                        </div>
                        <div>
                          <p class="MsoNormal">
                            <span>Best,</span></p>
                        </div>
                        <div>
                          <p class="MsoNormal">
                            <span>Quentin</span></p>
                        </div>
                        <div>
                          <p class="MsoNormal">
                            <span> </span></p>
                        </div>
                        <p class="MsoNormal">
                          <span> </span></p>
                        <div>
                          <div>
                            <p class="MsoNormal">
                              <span>Le vendredi 6 octobre 2023 à
                                11:27:26 UTC+2, Krack Matthias a écrit :</span></p>
                          </div>
                          <blockquote>
                            <div>
                              <div>
                                <p class="MsoNormal">
                                  <span lang="DE-CH">Hi Quentin</span><span></span></p>
                                <p class="MsoNormal">
                                  <span lang="DE-CH"> </span><span></span></p>
                                <p class="MsoNormal">
                                  <span lang="EN-US">There are some more
                                    cp2k 2023.2 docker containers for
                                    <a
href="https://github.com/mkrack/cp2k/tree/master/tools/docker/production"
                                      target="_blank"
                                      moz-do-not-send="true">
                                      production</a> available (build
                                    with MPICH or OpenMPI) which can
                                    also be pulled with apptainer (see
                                    <a
href="https://github.com/mkrack/cp2k/blob/master/tools/docker/production/README.md"
                                      target="_blank"
                                      moz-do-not-send="true">
                                      READ.me</a> for details). Maybe,
                                    you have more luck with one of
                                    these.</span><span></span></p>
                                <p class="MsoNormal">
                                  <span lang="EN-US"> </span><span></span></p>
                                <p class="MsoNormal">
                                  <span lang="EN-US">Best</span><span></span></p>
                                <p class="MsoNormal">
                                  <span lang="EN-US"> </span><span></span></p>
                                <p class="MsoNormal">
                                  <span lang="EN-US">Matthias</span><span></span></p>
                                <p class="MsoNormal">
                                  <span lang="EN-US"> </span><span></span></p>
                              </div>
                            </div>
                            <div>
                              <div>
                                <div>
                                  <div>
                                    <div>
                                      <p class="MsoNormal">
                                        <b><span>From: </span></b><span><span
                                            class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a></span>
                                          <<span class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a></span>>
                                          on behalf of Quentin
                                          Pessemesse <<span
                                            class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:q.pess...@gmail.com">q.pess...@gmail.com</a></span>><br>
                                          <b>Date: </b>Friday, 6
                                          October 2023 at 10:47<br>
                                          <b>To: </b>cp2k <<span
                                            class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a></span>><br>
                                          <b>Subject: </b>Re:
                                          [CP2K:19310] Memory Leak on
                                          CP2k 9.1</span><span></span></p>
                                    </div>
                                    <div>
                                      <p class="MsoNormal">
                                        <span>Dear all, </span></p>
                                    </div>
                                    <div>
                                      <p class="MsoNormal">
                                        <span>The cluster staff has
                                          moved to using a docker with a
                                          CP2k image, with CP2k 2023.1 (<a
href="https://hub.docker.com/r/cp2k/cp2k/tags" target="_blank"
                                            moz-do-not-send="true"
class="moz-txt-link-freetext">https://hub.docker.com/r/cp2k/cp2k/tags</a>).
                                          The program experiences
                                          serious memory leaks
                                          (out-of-memory crash after
                                          less than 24 hours on AIMD
                                          with a system less than 100
                                          atoms with 256 GB). The
                                          cluster cannot use intelmpi
                                          versions older than intelmpi
                                          20. Is there a more recent
                                          version of CP2k which is
                                          stable and does not experience
                                          this type of large memory
                                          leaks?</span></p>
                                    </div>
                                    <div>
                                      <p class="MsoNormal">
                                        <span>We've tried to compile our
                                          own versions of CP2k with
                                          multiple versions of openMPI
                                          to no avail. The only stable
                                          CP2k version we have is CP2k
                                          6.1, which is used with
                                          intelMPI 18 but it is on a
                                          legacy container where no new
                                          software can be installed.</span></p>
                                    </div>
                                    <div>
                                      <p class="MsoNormal">
                                        <span>Has anyone managed to use
                                          this docker image succesfully,
                                          and if so, which MPI
                                          package/version have you used
                                          ? If necessary, we can
                                          downgrade down to CP2k 9.1.</span></p>
                                    </div>
                                    <div>
                                      <p class="MsoNormal">
                                        <span>Best,</span></p>
                                    </div>
                                    <div>
                                      <p class="MsoNormal">
                                        <span>Quentin</span></p>
                                    </div>
                                    <div>
                                      <p class="MsoNormal">
                                        <span> </span></p>
                                    </div>
                                    <div>
                                      <div>
                                        <p class="MsoNormal">
                                          <span>Le mercredi 5 octobre
                                            2022 à 13:19:26 UTC+2, Krack
                                            Matthias (PSI) a écrit :</span></p>
                                      </div>
                                      <blockquote>
                                        <div>
                                          <div>
                                            <p class="MsoNormal">
                                              <span lang="DE-CH">Hi
                                                Quentin</span><span></span></p>
                                            <p class="MsoNormal">
                                              <span lang="DE-CH"> </span><span></span></p>
                                            <p class="MsoNormal">
                                              <span lang="EN-US">It
                                                seems that you are using
                                                OpenMPI which is known
                                                to have leaks in some
                                                versions. Check
                                                <a
href="https://github.com/cp2k/cp2k/issues/1830#issuecomment-1012561166"
                                                  target="_blank"
                                                  moz-do-not-send="true">
                                                  this issue</a> and <a
href="https://groups.google.com/g/cp2k/c/BJ9c21ey0Ls/m/2UDxnhBRAQAJ"
                                                  target="_blank"
                                                  moz-do-not-send="true">
                                                  this discussion</a>
                                                here on this forum for
                                                further information.</span><span></span></p>
                                            <p class="MsoNormal">
                                              <span lang="EN-US"> </span><span></span></p>
                                            <p class="MsoNormal">
                                              <span lang="EN-US">HTH</span><span></span></p>
                                            <p class="MsoNormal">
                                              <span lang="EN-US"> </span><span></span></p>
                                            <p class="MsoNormal">
                                              <span lang="EN-US">Matthias
                                              </span><span></span></p>
                                          </div>
                                        </div>
                                        <div>
                                          <div>
                                            <p class="MsoNormal">
                                              <span lang="EN-US"> </span><span></span></p>
                                            <div>
                                              <p class="MsoNormal">
                                                <b><span>From: </span></b><span>"<span
                                                    class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a></span>"
                                                  <<span
                                                    class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a></span>>
                                                  on behalf of Quentin
                                                  Pessemesse <<span
                                                    class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:q.pess...@gmail.com">q.pess...@gmail.com</a></span>><br>
                                                  <b>Reply to: </b>"<span
                                                    class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a></span>"
                                                  <<span
                                                    class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a></span>><br>
                                                  <b>Date: </b>Wednesday,
                                                  5 October 2022 at
                                                  12:39<br>
                                                  <b>To: </b>"<span
                                                    class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a></span>"
                                                  <<span
                                                    class="MsoHyperlink"><a class="moz-txt-link-abbreviated" href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a></span>><br>
                                                  <b>Subject: </b>[CP2K:17807]
                                                  Memory Leak on CP2k
                                                  9.1</span><span></span></p>
                                            </div>
                                            <div>
                                              <p class="MsoNormal">
                                                <span> </span></p>
                                            </div>
                                            <div>
                                              <p class="MsoNormal">
                                                <span>Dear all, </span></p>
                                            </div>
                                            <div>
                                              <p class="MsoNormal">
                                                <span>Our group is
                                                  encountering a memory
                                                  leak issue that makes
                                                  running DFT-MD
                                                  impossible with large
                                                  systems (~100 atoms)
                                                  on one of the clusters
                                                  we have access to,
                                                  even though the same
                                                  calculations run
                                                  correctly on other
                                                  machines.</span></p>
                                            </div>
                                            <div>
                                              <p class="MsoNormal">
                                                <span>The cluster
                                                  support sent me the
                                                  following valgrind
                                                  output and asked me to
                                                  find suggestions on
                                                  how to proceed. Does
                                                  anyone have input on
                                                  how to deal with such
                                                  memory leaks ?</span></p>
                                            </div>
                                            <div>
                                              <p class="MsoNormal">
                                                <span>Best,</span></p>
                                            </div>
                                            <div>
                                              <p class="MsoNormal">
                                                <span>Quentin P.</span></p>
                                            </div>
                                            <div>
                                              <p class="MsoNormal">
                                                <span> </span></p>
                                            </div>
                                            <div>
                                              <p class="MsoNormal">
                                                <span>==62== Invalid
                                                  write of size 4 ==62==
                                                  at 0x1EA9887:
                                                  grid_ref_create_task_list
                                                  (in
/ccc/products2/cp2k-9.1/Rhel_8__x86_64/gcc--8.3.0__openmpi--4.0.1/plumed/bin/cp2k.psmp)
                                                  ==62== by 0x1E7A772:
                                                  grid_create_task_list
                                                  (in
/ccc/products2/cp2k-9.1/Rhel_8__x86_64/gcc--8.3.0__openmpi--4.0.1/plumed/bin/cp2k.psmp)
                                                  ==62== by 0x1E790B3:
                                                  __grid_api_MOD_grid_create_task_list
                                                  (grid_api.F:938)
                                                  ==62== by 0x104AA67:
                                                  __task_list_methods_MOD_generate_qs_task_list
(task_list_methods.F:623) ==62== by 0xF58353:
                                                  __qs_update_s_mstruct_MOD_qs_env_update_s_mstruct
(qs_update_s_mstruct.F:187) ==62== by 0xCC03AB:
                                                  __qs_energy_init_MOD_qs_energies_init
                                                  (qs_energy_init.F:311)
                                                  ==62== by 0xCBF0A1:
                                                  __qs_energy_MOD_qs_energies
                                                  (qs_energy.F:84)
                                                  ==62== by 0xCE087E:
                                                  __qs_force_MOD_qs_forces
                                                  (qs_force.F:212)
                                                  ==62== by 0xCE4349:
                                                  __qs_force_MOD_qs_calc_energy_force
                                                  (qs_force.F:117)
                                                  ==62== by 0x9AE2C0:
                                                  __force_env_methods_MOD_force_env_calc_energy_force
(force_env_methods.F:271) ==62== by 0x50CD0C:
                                                  __md_run_MOD_qs_mol_dyn_low
                                                  (md_run.F:372) ==62==
                                                  by 0x50DCF2:
                                                  __md_run_MOD_qs_mol_dyn
                                                  (md_run.F:153) ==62==
                                                  Address 0x26d18670 is
                                                  16 bytes before a
                                                  block of size 10
                                                  free'd ==62== at
                                                  0x4C35FAC: free
                                                  (vg_replace_malloc.c:538)
                                                  ==62== by 0x2B73E68:
                                                  __offload_api_MOD_offload_timeset
                                                  (offload_api.F:137)
                                                  ==62== by 0x2B60EDA:
                                                  __timings_MOD_timeset_handler
                                                  (timings.F:278) ==62==
                                                  by 0x2BE2C6D:
                                                  __message_passing_MOD_mp_waitany
(message_passing.F:4597) ==62== by 0x2963EA5:
                                                  __realspace_grid_types_MOD_rs_pw_transfer_distributed
(realspace_grid_types.F:1439) ==62== by 0x2966559:
                                                  __realspace_grid_types_MOD_rs_pw_transfer
(realspace_grid_types.F:711) ==62== by 0xC9310B:
                                                  __qs_collocate_density_MOD_calculate_rho_core
(qs_collocate_density.F:966) ==62== by 0xF57698:
                                                  __qs_update_s_mstruct_MOD_qs_env_update_s_mstruct
(qs_update_s_mstruct.F:109) ==62== by 0xCC03AB:
                                                  __qs_energy_init_MOD_qs_energies_init
                                                  (qs_energy_init.F:311)
                                                  ==62== by 0xCBF0A1:
                                                  __qs_energy_MOD_qs_energies
                                                  (qs_energy.F:84)
                                                  ==62== by 0xCE087E:
                                                  __qs_force_MOD_qs_forces
                                                  (qs_force.F:212)
                                                  ==62== by 0xCE4349:
                                                  __qs_force_MOD_qs_calc_energy_force
                                                  (qs_force.F:117)
                                                  ==62== Block was
                                                  alloc'd at ==62== at
                                                  0x4C34DFF: malloc
                                                  (vg_replace_malloc.c:307)
                                                  ==62== by 0x2F21116:
                                                  _gfortrani_xmallocarray
                                                  (memory.c:66) ==62==
                                                  by 0x2F1C271:
                                                  _gfortran_string_trim
(string_intrinsics_inc.c:167) ==62== by 0x2B73E1C:
                                                  __offload_api_MOD_offload_timeset
                                                  (offload_api.F:137)
                                                  ==62== by 0x2B60EDA:
                                                  __timings_MOD_timeset_handler
                                                  (timings.F:278) ==62==
                                                  by 0x2BE2C6D:
                                                  __message_passing_MOD_mp_waitany
(message_passing.F:4597) ==62== by 0x2963EA5:
                                                  __realspace_grid_types_MOD_rs_pw_transfer_distributed
(realspace_grid_types.F:1439) ==62== by 0x2966559:
                                                  __realspace_grid_types_MOD_rs_pw_transfer
(realspace_grid_types.F:711) ==62== by 0xC9310B:
                                                  __qs_collocate_density_MOD_calculate_rho_core
(qs_collocate_density.F:966) ==62== by 0xF57698:
                                                  __qs_update_s_mstruct_MOD_qs_env_update_s_mstruct
(qs_update_s_mstruct.F:109) ==62== by 0xCC03AB:
                                                  __qs_energy_init_MOD_qs_energies_init
                                                  (qs_energy_init.F:311)
                                                  ==62== by 0xCBF0A1:
                                                  __qs_energy_MOD_qs_energies
                                                  (qs_energy.F:84)
                                                </span></p>
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