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<p>Dear Jahid,</p>
<p><br>
</p>
<p>for the modules it really depends on the cluster (you should check, if present, with 'module spider[ or similar).</p>
<p><br>
</p>
<p>But firstly, you should try run with:</p>
<p><br>
</p>
<p>srun (or mpirun) -n #number of cores(24 in your case) pw.x -in scf.in > scf.out</p>
<p><br>
</p>
<p>Lastly, I don't know your cluster rules, but 600 hrs seems a bit over the limits.<br>
</p>
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</p>
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<div style="margin-top:0;margin-bottom:0;">Best</div>
<div style="margin-top:0;margin-bottom:0;">Chiara Cignarella</div>
<div style="margin-top:0;margin-bottom:0;">THEOS, EPFL Lausanne</div>
<div style="margin-top:0;margin-bottom:0;">Switzerland</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>Da:</b> Md. Jahid Hasan Sagor <md.sagor@maine.edu><br>
<b>Inviato:</b> mercoledì 21 giugno 2023 15:46:05<br>
<b>A:</b> Cignarella Chiara; Quantum ESPRESSO users Forum<br>
<b>Oggetto:</b> Re: [QE-users] Error Message while performing SCF.in</font>
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<div>HI Chiara Cignarella,</div>
<div><br>
</div>
<div>Thank you for your response and time. I am running it on cluster and the job file I submitted as following</div>
<div>%%%%%%%%%%%%%<br>
</div>
<div>#!/usr/bin/env bash<br>
#SBATCH --job-name=hasanjob<br>
#SBATCH --nodes=1 # node count<br>
#SBATCH --ntasks-per-node=1 # number of tasks per node<br>
#SBATCH --cpus-per-task=24 # cpu-cores per task (>1 if multi-threaded tasks)<br>
#SBATCH --mem-per-cpu=5gb # Job memory request<br>
#SBATCH --time=600:00:00 # Time limit hrs:min:sec<br>
#SBATCH --output=sdc.txt # Standard output and error log<br>
#SBATCH --partition=epyc # MOAB/Torque called these queues<br>
<br>
module unload mvapich2<br>
module load mvapich2-intel/2.3.5<br>
module load quantum-espresso<br>
<br>
pw.x < <a href="http://scf.in">scf.in</a> > scf.out </div>
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</div>
<div>%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div><br>
</div>
<div>Please let me know if you find any mistakes.</div>
<div><br>
</div>
<div>Thank you</div>
<div><br>
</div>
<div>Best</div>
<div>Md Jahid Hasan<br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, Jun 21, 2023 at 4:05 AM Cignarella Chiara via users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> wrote:<br>
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<p>Dear Jahid,</p>
<p><br>
</p>
<p>this doesn't seems an error due to the input file, which look's good. It seems more a problem of the modules/compilers. Are you running on a cluster? Did you load all the necessary modules before (the same ones you use to compile Quantum Espresso)?</p>
<p><br>
</p>
<p><br>
</p>
<p>Best</p>
<p>Chiara Cignarella</p>
<p>THEOS, EPFL Lausanne</p>
<p>Switzerland<br>
</p>
</div>
<hr style="display:inline-block;width:98%">
<div id="m_3022867786215709681divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>Da:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>>
per conto di Md. Jahid Hasan Sagor <<a href="mailto:md.sagor@maine.edu" target="_blank">md.sagor@maine.edu</a>><br>
<b>Inviato:</b> mercoledì 21 giugno 2023 00:44:38<br>
<b>A:</b> Quantum ESPRESSO users Forum<br>
<b>Oggetto:</b> [QE-users] Error Message while performing SCF.in</font>
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<div>Hi,</div>
<div><br>
</div>
<div>Can anyone please help to identify why I am getting an error message while running the
<a href="http://scf.in" target="_blank">scf.in</a> (GaAs)? sdc.txt attached here is the error message. And
<a href="http://scf.in" target="_blank">scf.in</a> is also attached here. I couldn't find my mistakes to prepare the
<a href="http://scf.in" target="_blank">scf.in</a>. Your help is much appreciated.</div>
<div><br>
</div>
<div>Best</div>
<div>Md Jahid Hasan</div>
<div>Mechanical Engineering</div>
<div>University of Maine, USA<br>
</div>
</div>
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