<div dir="ltr">Dear <span style="color:rgb(0,0,0);font-family:Arial">Frederick,</span><div><span style="color:rgb(0,0,0);font-family:Arial"><br></span></div><div><span style="color:rgb(0,0,0);font-family:Arial"> I think I used a wrong version of ML-PACE. After I changed to </span><span style="white-space:pre-wrap;color:rgb(0,0,0);font-family:Arial">lammps-user-pace-v.2023.11.25.fix2, it worked! </span></div><div><span style="white-space:pre-wrap;color:rgb(0,0,0);font-family:Arial"><br></span></div><div><span style="white-space:pre-wrap;color:rgb(0,0,0);font-family:Arial"> Thanks.</span></div><div><span style="white-space:pre-wrap;color:rgb(0,0,0);font-family:Arial"><br></span></div><div><span style="white-space:pre-wrap;color:rgb(0,0,0);font-family:Arial">Hanning</span></div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Mon, Aug 25, 2025 at 4:29 AM Frederick Stein <<a href="mailto:f.stein@hzdr.de">f.stein@hzdr.de</a>> 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><span style="font-family:Arial">Hi NUCP2K,</span></div><div><span style="font-family:Arial">How are you compiling CP2K<span style="background-color:rgb(255,255,255);color:rgb(0,0,0)">? What version of ACE are you using? Our wrapper is tested with </span></span><span style="background-color:rgb(255,255,255);color:rgb(0,0,0);font-family:Arial;white-space:pre-wrap">lammps-user-pace-v.2023.11.25.fix2</span><span style="white-space:normal;background-color:rgb(255,255,255);color:rgb(0,0,0);font-family:Arial">.</span><span style="white-space:normal;background-color:rgb(255,255,255);color:rgb(0,0,0);font-family:Arial"> The missing symbols belong to files in CP2K to provide a C-interface to ACE as Fortran cannot handle the C++-templates used in ACE.</span></div><div><span style="white-space:normal;background-color:rgb(255,255,255);color:rgb(0,0,0);font-family:Arial">Best,</span></div><div><span style="white-space:normal;background-color:rgb(255,255,255);color:rgb(0,0,0);font-family:Arial">Frederick</span></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">NUCP2K schrieb am Sonntag, 24. August 2025 um 02:55:07 UTC+2:<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, CP2K developers, <div><br></div><div> I was trying to compile the newly released CP2K/2025.2 with -D__ACE, but got the error messages below:</div><div><br></div><div> <span style="color:rgb(0,0,0);font-family:Menlo;font-size:24px">in function `__ace_wrapper_MOD_ace_model_release':</span></div> <p style="margin:0px;font-size:24px;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-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">ace_wrapper.F90:(.text+0x4c0): undefined reference to `AcePotFinalize'</span></p><p style="margin:0px;font-size:24px;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-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-size:24px;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-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">in function `__ace_wrapper_MOD_ace_model_compute':</span></p><p style="margin:0px;font-size:24px;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-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> </span></p><p style="margin:0px;font-size:24px;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-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">ace_wrapper.F90:(.text+0x7dc): undefined reference to `AcePotCompute'</span></p><p style="margin:0px;font-size:24px;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-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-size:24px;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-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">in function `__ace_wrapper_MOD_ace_model_initialize':</span></p><p style="margin:0px;font-size:24px;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-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> </span></p><p style="margin:0px;font-size:24px;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-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">ace_wrapper.F90:(.text+0x584): undefined reference to `AcePotInitialize'</span></p><p style="margin:0px;font-size:24px;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-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-size:24px;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-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> I followed CP2K's instructions to install Lammps' ML-PACE interface, and I do not think ML-PACE has any subroutines named AcePotInitialize, AcePotCompute or </span>AcePotFinalize.</p><p style="margin:0px;font-size:24px;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-feature-settings:normal;color:rgb(0,0,0)"><br></p><p style="margin:0px;font-size:24px;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-feature-settings:normal;color:rgb(0,0,0)"> Any hints?</p><p style="margin:0px;font-size:24px;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-feature-settings:normal;color:rgb(0,0,0)"> </p><p style="margin:0px;font-size:24px;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-feature-settings:normal;color:rgb(0,0,0)"> Thanks.</p><p style="margin:0px;font-size:24px;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-feature-settings:normal;color:rgb(0,0,0)"><br></p><p style="margin:0px;font-size:24px;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-feature-settings:normal;color:rgb(0,0,0)">Hanning </p></blockquote></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To 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