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Dear Abdulla and Quantum Espresso friends,
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<div class="">It is great that you have sorted it out. However, to learn from this, please</div>
<div class="">consider the following questions?</div>
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<div class="">If you change -nk 4 to -nk 1, then how does QE run over 24 processors?</div>
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<div class="">or slightly differently phrased:</div>
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<div class="">Why did you use 24 processors and not 16 or 23 or any other number?</div>
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<div class="">I assumed that -np 24 means 24 processors.</div>
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<div class="">On 5 May 2020, at 09:42, Abdulla Bin Afif <<a href="mailto:abdulla.binafif@ntnu.no" class="">abdulla.binafif@ntnu.no</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Hi
Michal and QE friends,</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Thanks
for the helpful suggestions , the advice worked.</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">When
the nk (last second line) was changed from 4 to 1 in the submit script, the SCF calculations were executed. I guess this was the way to change the npool.</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">/////////////////////////////////////////////////////////</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">#!/bin/bash</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">#SBATCH
--partition=CPUQ</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">#SBATCH
--account=iv-mtp</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">#SBATCH
--time=99:00:00</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">#SBATCH
--nodes=1</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">#SBATCH
--ntasks-per-node=8</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">#SBATCH
--mem=48000</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">#SBATCH
--job-name="hello_test"</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">#SBATCH
--output=job_%j.out</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">#SBATCH
--error=job_%j.err</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">#SBATCH
--</span><a href="mailto:mail-user=abdulla.binafif@ntnu.no" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">mail-user=abdulla.binafif@ntnu.no</a><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">#SBATCH
--mail-type=NONE</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">echo
"The working directory is $SLURM_SUBMIT_DIR"</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">echo
"Running QE with: $cmd on $SLURM_JOB_NODELIST in directory "`pwd`</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">pwscf=/share/apps/software/QuantumESPRESSO/6.4.1-intel-2019a/bin/pw.x</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">input=TMA.pw.in</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">cd
$SLURM_SUBMIT_DIR</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">echo
"Job started at "`date`</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">mpiexec
-np 24 $pwscf -nk 1 < $input > $SLURM_SUBMIT_DIR/TMA.pw.out</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">echo
"Job finished at "`date`</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">////////////////////////////////////////////////////////////////////////////////////////////////////</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Thanks
and Regards,</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Abdulla</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<blockquote type="cite" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
-----Original Message-----<br class="">
From: Michal Krompiec <<a href="mailto:michal.krompiec@gmail.com" class="">michal.krompiec@gmail.com</a>><br class="">
Sent: Monday, May 4, 2020 1:05 PM<br class="">
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a>>;<br class="">
Abdulla Bin Afif <<a href="mailto:abdulla.binafif@ntnu.no" class="">abdulla.binafif@ntnu.no</a>><br class="">
Subject: Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] Error in routine<br class="">
divide_et_impera (1):<br class="">
<br class="">
Dear Abdulla,<br class="">
No need to run on 1 processor. The error is caused by the fact that the<br class="">
number of k-points (1) is not divisible by the number of MPI pools<br class="">
(4 in your case). Run with -npool 1 instead of -npool 4.<br class="">
Best,<br class="">
Michal Krompiec<br class="">
Merck KGaA<br class="">
<br class="">
On Mon, 4 May 2020 at 11:59, Offermans Willem <<a href="mailto:willem.offermans@vito.be" class="">willem.offermans@vito.be</a>><br class="">
wrote:<br class="">
<blockquote type="cite" class=""><br class="">
Dear Abdulla and Quantum Espresso friend,<br class="">
<br class="">
From the error message you showed I got the impression that there is<br class="">
something wrong in the way you run mpi. If you run parallel along kpoints<br class="">
</blockquote>
(111), then some nodes will be workless.<br class="">
<blockquote type="cite" class=""><br class="">
Run on 1 processor (not parallel) and the error message might disappear.<br class="">
<br class="">
If I recall correctly, you can also run in parallel along the bands. That might<br class="">
</blockquote>
be an alternative, if you insist on running in parallel.<br class="">
<blockquote type="cite" class=""><br class="">
<br class="">
<br class="">
<blockquote type="cite" class="">On 3 May 2020, at 23:21, Abdulla Bin Afif <<a href="mailto:abdulla.binafif@ntnu.no" class="">abdulla.binafif@ntnu.no</a>><br class="">
</blockquote>
</blockquote>
wrote:<br class="">
<blockquote type="cite" class="">
<blockquote type="cite" class=""><br class="">
Hi QE community members,<br class="">
<br class="">
<br class="">
When I conduct scf calculation on an organometallic TMA<br class="">
</blockquote>
</blockquote>
(trimethylaluminium), it shows an error.<br class="">
<blockquote type="cite" class="">
<blockquote type="cite" class=""><br class="">
For molecules we consider Kpoints 11100, with this its gives the below<br class="">
</blockquote>
</blockquote>
error and when the Kpoints are changed to 33300 there is no error, I am not<br class="">
sure why it’s not working with 111000.<br class="">
<blockquote type="cite" class="">
<blockquote type="cite" class=""><br class="">
I have a considered TMA compound inside a unit cell of 15A.<br class="">
<br class="">
<br class="">
</blockquote>
</blockquote>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="">
<blockquote type="cite" class="">
<blockquote type="cite" class=""> Error in routine divide_et_impera (1):<br class="">
some nodes have no k-points<br class="">
<br class="">
</blockquote>
</blockquote>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="">
%%%%%%%%%%%%%%%%%%%%%%<br class="">
<blockquote type="cite" class="">
<blockquote type="cite" class="">%%%%%%%%%%<br class="">
&CONTROL<br class="">
calculation = 'scf',<br class="">
outdir = '.',<br class="">
prefix = 'calc',<br class="">
pseudo_dir = '.',<br class="">
tprnfor = .true.,<br class="">
tstress = .true.,<br class="">
/<br class="">
&SYSTEM<br class="">
degauss = 0.00734986475817d0,<br class="">
ecutrho = 367.493237909d0,<br class="">
ecutwfc = 36.7493237909d0,<br class="">
ibrav=1,<br class="">
celldm(1)=28.3459,<br class="">
nat = 13,<br class="">
ntyp = 3,<br class="">
occupations = 'smearing',<br class="">
smearing = 'cold',<br class="">
input_dft='PBE',<br class="">
/<br class="">
&ELECTRONS<br class="">
diagonalization='david',<br class="">
conv_thr=7.34986475817e-07,<br class="">
mixing_mode='plain',<br class="">
electron_maxstep=100,<br class="">
mixing_beta=0.7d0,<br class="">
/<br class="">
ATOMIC_SPECIES<br class="">
Al 26.98154 Al.UPF,<br class="">
C 12.011 C.UPF,<br class="">
H 1.00794 H.UPF,<br class="">
ATOMIC_POSITIONS {crystal}<br class="">
Al 0.5344800000 0.5466800000 0.5342700000<br class="">
C 0.4242100000 0.6103500000 0.5344500000<br class="">
C 0.6447600000 0.6103500000 0.5344500000<br class="">
C 0.5344800000 0.4193500000 0.5344500000<br class="">
H 0.4032300000 0.6226500000 0.4659700000<br class="">
H 0.3735600000 0.5709800000 0.5685900000<br class="">
H 0.4329000000 0.6737500000 0.5688800000<br class="">
H 0.6657400000 0.6222700000 0.6029900000<br class="">
H 0.6954000000 0.5711800000 0.5000900000<br class="">
H 0.6360700000 0.6739400000 0.5003700000<br class="">
H 0.5343200000 0.3950300000 0.4659700000<br class="">
H 0.5939000000 0.3951800000 0.5685900000<br class="">
H 0.4752400000 0.3951800000 0.5688800000<br class="">
K_POINTS (automatic)<br class="">
1 1 1 0 0 0<br class="">
<br class="">
<br class="">
Output<br class="">
<br class="">
This program is part of the open-source Quantum ESPRESSO suite<br class="">
for quantum simulation of materials; please cite<br class="">
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br class="">
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br class="">
URL<span class="Apple-converted-space"> </span><a href="https://eur02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.quantum-espresso.org%2F&data=02%7C01%7Cwillem.offermans%40vito.be%7Cbaa036ccb18b49140bba08d7f0c7ecd0%7C9e2777ed82374ab992782c144d6f6da3%7C0%7C1%7C637242613776612040&sdata=MWiVAm9lC6q3m60rd6vPWtFvk4W7K84tEjg4evpgO9Y%3D&reserved=0" class="">https://eur02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.quantum-espresso.org%2F&data=02%7C01%7Cwillem.offermans%40vito.be%7Cbaa036ccb18b49140bba08d7f0c7ecd0%7C9e2777ed82374ab992782c144d6f6da3%7C0%7C1%7C637242613776612040&sdata=MWiVAm9lC6q3m60rd6vPWtFvk4W7K84tEjg4evpgO9Y%3D&reserved=0</a>",<br class="">
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<br class="">
Parallel version (MPI & OpenMP), running on 24 processor cores<br class="">
Number of MPI processes: 24<br class="">
Threads/MPI process: 1<br class="">
<br class="">
MPI processes distributed on 1 nodes<br class="">
K-points division: npool = 4<br class="">
R & G space division: proc/nbgrp/npool/nimage = 6<br class="">
Waiting for input...<br class="">
Reading input from standard input<br class="">
<br class="">
Current dimensions of program PWSCF are:<br class="">
Max number of different atomic species (ntypx) = 10<br class="">
Max number of k-points (npk) = 40000<br class="">
Max angular momentum in pseudopotentials (lmaxx) = 3<br class="">
<br class="">
IMPORTANT: XC functional enforced from input :<br class="">
Exchange-correlation = PBE ( 1 4 3 4 0 0)<br class="">
Using LIBXC version = 4 3 4<br class="">
Any further DFT definition will be discarded<br class="">
Please, verify this is what you really want<br class="">
<br class="">
<br class="">
Subspace diagonalization in iterative solution of the eigenvalue<br class="">
</blockquote>
</blockquote>
problem:<br class="">
<blockquote type="cite" class="">
<blockquote type="cite" class=""> a serial algorithm will be used<br class="">
<br class="">
<br class="">
<br class="">
</blockquote>
</blockquote>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="">
<blockquote type="cite" class="">
<blockquote type="cite" class=""> Error in routine divide_et_impera (1):<br class="">
some nodes have no k-points<br class="">
<br class="">
</blockquote>
</blockquote>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="">
%%%%%%%%%%%%%%%%%%%%%%<br class="">
<blockquote type="cite" class="">
<blockquote type="cite" class="">%%%%%%%%%%<br class="">
<br class="">
stopping ...<br class="">
<br class="">
<br class="">
Thanks and Regards,<br class="">
<br class="">
Abdulla Bin Afif<br class="">
Ph.D. Candidate<br class="">
Norwegian University of Science and Technology (NTNU) MTP -<br class="">
Department of Mechanical and Industrial Engineering Richard<br class="">
Birkelandsvei 2b<br class="">
NO-7491 Trondheim. Norway<br class="">
<br class="">
<a href="mailto:abdulla.binafif@ntnu.no" class="">Email: abdulla.binafif@ntnu.no</a><br class="">
Mobil: +47 41348358<br class="">
<br class="">
_______________________________________________<br class="">
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