<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;">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: 0 0 0 0.8ex; border-left: 1px solid 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>

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