Can you provide the local_cuda.psmp  file which you find in the arch folder?<br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, June 6, 2024 at 9:10:38 PM UTC+2 Hemanth Haridas 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;"><font face="Sans Serif" size="3">I am trying to run CP2K on a linux cluster with GPU support. I have successfully complied the code with CUDA support. But the utilization of GPU is zero, even though the program is running , meaning that the code is running on cpu cores.</font><div><font face="Sans Serif" size="3"><br></font></div><div><font face="Sans Serif" size="3">This is the script that I am using to run cp2k </font></div><div><p style="margin:0px;font-stretch: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-feature-settings:normal;color:rgb(50,244,241)"><span style="font-variant-ligatures:no-common-ligatures">#!/bin/bash</span></p>
<p style="margin:0px;font-stretch: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-feature-settings:normal;color:rgb(50,244,241)"><span style="font-variant-ligatures:no-common-ligatures">#SBATCH --job-name=LiCl                 ### Job Name</span></p>
<p style="margin:0px;font-stretch: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-feature-settings:normal;color:rgb(50,244,241)"><span style="font-variant-ligatures:no-common-ligatures">#SBATCH --output=cp2k.out               ### File in which to store job output</span></p>
<p style="margin:0px;font-stretch: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-feature-settings:normal;color:rgb(50,244,241)"><span style="font-variant-ligatures:no-common-ligatures">#SBATCH --error=cp2k.err                ### File in which to store job error messages</span></p>
<p style="margin:0px;font-stretch: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-feature-settings:normal;color:rgb(50,244,241)"><span style="font-variant-ligatures:no-common-ligatures">#SBATCH --time=3-00:00:00               ### Wall clock time limit in Days-HH:MM:SS              </span></p>
<p style="margin:0px;font-stretch: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-feature-settings:normal;color:rgb(50,244,241)"><span style="font-variant-ligatures:no-common-ligatures">#SBATCH --ntasks=64</span></p>
<p style="margin:0px;font-stretch: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-feature-settings:normal;color:rgb(50,244,241)"><span style="font-variant-ligatures:no-common-ligatures">#SBATCH --gres=gpu:1</span></p>
<p style="margin:0px;font-stretch: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-feature-settings:normal;color:rgb(50,244,241)"><span style="font-variant-ligatures:no-common-ligatures">#SBATCH --cpus-per-task=1</span></p>
<p style="margin:0px;font-stretch: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-feature-settings:normal;color:rgb(0,0,0);min-height:13px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch: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-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">module load gcc cuda/</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">11</span><span style="font-variant-ligatures:no-common-ligatures">.</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">8</span><span style="font-variant-ligatures:no-common-ligatures">.</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">0</span><span style="font-variant-ligatures:no-common-ligatures"> openmpi/</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">4</span><span style="font-variant-ligatures:no-common-ligatures">.</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">1</span><span style="font-variant-ligatures:no-common-ligatures">.6-gpu intel-oneapi-mkl/</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">2022</span><span style="font-variant-ligatures:no-common-ligatures">.</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">0</span><span style="font-variant-ligatures:no-common-ligatures">.</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">2</span></p>
<p style="margin:0px;font-stretch: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-feature-settings:normal;color:rgb(0,0,0);min-height:13px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch: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-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(235,239,24)">source</span><span style="font-variant-ligatures:no-common-ligatures"> /cp2k_plumed_gpu/cp2k-2024.</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">1</span><span style="font-variant-ligatures:no-common-ligatures">/tools/toolchain/install/setup</span></p>
<p style="margin:0px;font-stretch: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-feature-settings:normal;color:rgb(0,0,0);min-height:13px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch: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-feature-settings:normal;color:rgb(50,244,241)"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(235,239,24)">export</span><span style="font-variant-ligatures:no-common-ligatures"><b> OMP_NUM_THREADS=</b></span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(99,226,255)">$SLURM_NTASKS</span></p>
<p style="margin:0px;font-stretch: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-feature-settings:normal;color:rgb(0,0,0);min-height:13px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch: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-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">/cp2k_plumed_gpu/cp2k-2024.</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">1</span><span style="font-variant-ligatures:no-common-ligatures">/exe/local_cuda/cp2k.psmp </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(254,215,216)">-i</span><span style="font-variant-ligatures:no-common-ligatures"> colvars.inp </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(254,215,216)">-o</span><span style="font-variant-ligatures:no-common-ligatures"> colvars.out</span></p><p style="margin:0px;font-stretch: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-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p></div><div><font face="Sans Serif" size="3">Are there any additional flags that I need to use to run the code on GPUs?</font></div></blockquote></div>

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