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<div name="messageBodySection" style="font-size: 14px; font-family: -apple-system, BlinkMacSystemFont, sans-serif;">Dear Hao Chen,
<div><br /></div>
<div>I think linux command “grep” and “tail" may helpful for you.</div>
<div><br /></div>
<div>For example, if you have several job directories and each direcotires have standard output file named “job.out”,</div>
<div><br /></div>
<div>You can get final energy of one job with following command<br /></div>
<div><br /></div>
<div><b>grep “total energy” jobdir/job.out|grep “^!”|tail -n 1</b></div>
<div><br /></div>
<div>You can also use above command in for loop (bash script)</div>
<div><br /></div>
<div><b>for i in jobdir1 jobdir2 jobdir3</b></div>
<div><b>do</b></div>
<div>
<div><b>grep “total energy” jobdir/job.out|grep “^!”|tail -n 1</b></div>
</div>
<div><b>done</b><br /></div>
<div><br /></div>
<div>for loop can also be used when you submit your multiple pw.x jobs<br /></div>
<div><br /></div>
<div><b>for celldim in `seq 10.0 0.1 10.4 `<br />
do<br />
mkdir cell_${celldim}<br />
cat > cell_${celldim}/in.pw.x << EOF<br />
&CONTROL<br />
calculation ='scf',<br />
verbosity = 'high',<br />
restart_mode='from_scratch',<br />
pseudo_dir='/home/mino/psp',<br />
outdir='output',<br />
tstress = .true.,<br />
/<br />
&SYSTEM<br />
ibrav = 1,<br />
celldm(1) = ${celldim},<br />
nat = 8,<br />
ntyp = 1,<br />
ecutwfc = 35,<br />
ecutrho = 280,<br />
occupations = 'fixed',<br />
smearing = 'gauss',<br />
degauss = 0.02,<br />
nosym=.true.,<br />
noncolin=.true.,<br />
lspinorb=.true.<br />
nbnd =50,<br />
/<br />
&ELECTRONS<br />
conv_thr = 1.D-6,<br />
mixing_beta = 0.3,<br />
/<br />
&IONS<br />
ion_dynamics = 'bfgs',<br />
/<br />
&CELL<br />
cell_dynamics = 'bfgs',<br />
cell_dofree = 'volume',<br />
/<br />
ATOMIC_SPECIES<br />
Si 28.0855 Si.UPF<br />
ATOMIC_POSITIONS (crystal)<br />
Si 0.00000 0.00000 0.00000<br />
Si 0.00000 0.50000 0.50000<br />
Si 0.50000 0.50000 0.00000<br />
Si 0.50000 0.00000 0.50000<br />
Si 0.75000 0.25000 0.75000<br />
Si 0.25000 0.25000 0.25000<br />
Si 0.25000 0.75000 0.75000<br />
Si 0.75000 0.75000 0.25000<br />
K_POINTS automatic<br />
1 1 1 0 0 0<br />
EOF<br />
<br />
cd cell_${celldim}<br />
mpirun -np 28 /usr/local//src/qe-6.3/bin/pw.x < in.pw.x > job.dat<br />
cd ..<br />
<br />
done</b><br /></div>
<div><br /></div>
<div>Good Luck :)</div>
<div><br /></div>
<div><br /></div>
<div>Minho Lee<br /></div>
</div>
<div name="messageSignatureSection"><br />
<div class="matchFont">------------------------<br style="font-size: 14px; font-family: -apple-system, BlinkMacSystemFont, sans-serif;" />
Minho Lee<br style="font-size: 14px; font-family: -apple-system, BlinkMacSystemFont, sans-serif;" />
CEO/Developer<br style="font-size: 14px; font-family: -apple-system, BlinkMacSystemFont, sans-serif;" />
T. 02-3293-0204 | C. 010-2770-4080<br style="font-size: 14px; font-family: -apple-system, BlinkMacSystemFont, sans-serif;" />
E. mino@virtuallab.co.kr | H. http://www.virtuallab.co.kr<br style="font-size: 14px; font-family: -apple-system, BlinkMacSystemFont, sans-serif;" />
<br style="font-size: 14px; font-family: -apple-system, BlinkMacSystemFont, sans-serif;" />
On-demand Materials Simulation<br style="font-size: 14px; font-family: -apple-system, BlinkMacSystemFont, sans-serif;" />
https://www.materialssquare.com</div>
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<div name="messageReplySection" style="font-size: 14px; font-family: -apple-system, BlinkMacSystemFont, sans-serif;">On 28 Aug 2018, 10:38 AM +0900, Hao Chen <chenhao.hitgucas@gmail.com>, wrote:<br />
<blockquote type="cite" style="margin: 5px 5px; padding-left: 10px; border-left: thin solid #1abc9c;">
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<div>Dear Dr. Stephen Weitzner</div>
<div><br /></div>
<div>Thanks very much. Would you like to let me know which example I should look at? Thanks again.</div>
<div><br /></div>
<div>Cheers!</div>
<div><br /></div>
<div>Hao<br /></div>
</div>
<br />
<div class="gmail_quote">
<div dir="ltr">Weitzner, Stephen Eric <<a href="mailto:weitzner1@llnl.gov">weitzner1@llnl.gov</a>> 于2018年8月27日周一 下午8:22写道：<br /></div>
<blockquote class="gmail_quote" style="margin: 5px 5px; padding-left: 10px; border-left: thin solid #e67e22;">
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<p class="MsoNormal">Hi Hao,<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">If you take a look at one of the PWscf examples, specifically one of the “run_example” shell scripts, you can find an example for how to do what you are asking. The book Stefano suggested will teach you how to write such scripts. There are also free alternatives online that are just a google search away.<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Good luck.<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">-- <u></u><u></u></p>
<div>
<p class="MsoNormal">Stephen Weitzner, PhD<u></u><u></u></p>
<p class="MsoNormal">Postdoctoral Research Scientist<u></u><u></u></p>
<p class="MsoNormal">Quantum Simulations Group<u></u><u></u></p>
<p class="MsoNormal">Lawrence Livermore National Laboratory<u></u><u></u></p>
</div>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0in 0in 0in">
<p class="MsoNormal"><b><span style="font-size:12.0pt;color:black">From:</span></b> <span style="font-size:12.0pt;color:black">users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Hao Chen <<a href="mailto:chenhao.hitgucas@gmail.com" target="_blank">chenhao.hitgucas@gmail.com</a>><br />
<b>Reply-To:</b> Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br />
<b>Date:</b> Monday, August 27, 2018 at 5:12 PM<br />
<b>To:</b> "<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>" <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br />
<b>Subject:</b> Re: [QE-users] How to carry out a series of simulations at the same time and output the stress and energy to one file?<u></u><u></u></span></p>
</div>
<div>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal">Thanks. I mean is there some command like in LAMMPS that can carry out simulations multitimes with just changing the parameters and output to the same file?<u></u><u></u></p>
</div>
<p class="MsoNormal"><u></u> <u></u></p>
<div>
<div>
<p class="MsoNormal">Stefano Baroni <<a href="mailto:baroni@sissa.it" target="_blank">baroni@sissa.it</a>> <span style="font-family:"MS Gothic"">于</span>2018<span style="font-family:"MS Gothic"">年</span>8<span style="font-family:"MS Gothic"">月</span>27<span style="font-family:"MS Gothic"">日周一</span> <span style="font-family:"MS Gothic"">下午</span>7:08<span style="font-family:"MS Gothic"">写道：</span><u></u><u></u></p>
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<blockquote style="margin: 5px 5px; padding-left: 10px; border-left: thin solid #3498db;">
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><a href="https://www.dummies.com/DummiesTitle/UNIX-For-Dummies-5th-Edition.productCd-0764541471.html" target="_blank">https://www.dummies.com/DummiesTitle/UNIX-For-Dummies-5th-Edition.productCd-0764541471.html</a><u></u><u></u></p>
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<div>
<p class="MsoNormal">___<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal">Stefano Baroni, Trieste -- <a href="http://stefano.baroni.me" target="_blank">http://stefano.baroni.me</a><u></u><u></u></p>
</div>
</div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><br />
On 28 Aug 2018, at 02:01, Hao Chen <<a href="mailto:chenhao.hitgucas@gmail.com" target="_blank">chenhao.hitgucas@gmail.com</a>> wrote:<u></u><u></u></p>
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<blockquote style="margin: 5px 5px; padding-left: 10px; border-left: thin solid #d35400;">
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<div>
<div>
<p class="MsoNormal">Dear All<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal"> I am a beginner of quantum espresso. I tried to run single simulations and it seem to work now. What I want to investigate is the phase transformation process of silicon. I need carry out a bunch of simulations with different lattice constants. I want to output the energy and the stress state to one file. Do anyone know which command I should use for this purpose? Thanks very much!<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal">Wish you all the best!<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal">Hao<u></u><u></u></p>
</div>
</div>
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</blockquote>
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