<div dir="ltr"><div class="gmail_default" style="font-size:small;color:#351c75"><br clear="all"></div><div class="gmail_default" style="font-size:small;color:#351c75">Dear Riccardo,</div><div class="gmail_default" style="font-size:small;color:#351c75"><br></div><div class="gmail_default" style="font-size:small;color:#351c75">i submitted it on the cluster with </div><div class="gmail_default" style="font-size:small;color:#351c75"><br></div><div class="gmail_default" style="font-size:small;color:#351c75">srun -n N cp.x <in </div><div class="gmail_default" style="font-size:small;color:#351c75"><br></div><div class="gmail_default" style="font-size:small;color:#351c75">if N was more than 32 for 32-molecule system, it couldn't converge before 100 itr like below</div><div class="gmail_default" style="font-size:small;color:#351c75"><br></div><div class="gmail_default" style="font-size:small;color:#351c75"> <span style="color:rgb(34,34,34)"> nfi tempp E -T.S-mu.nbsp +K_p #Iter</span></div>Step 1 0 -439.090690 -439.090690 -439.090690 46<br>Step 2 0 NaN NaN NaN 100<br>Step 3 0 NaN NaN NaN 100<br><div class="gmail_default" style="font-size:small;color:#351c75"><br></div><div class="gmail_default" style="font-size:small;color:#351c75"><br></div><div class="gmail_default" style="font-size:small;color:#351c75">but for N=32 or below that, it ran as </div><div class="gmail_default" style="font-size:small;color:#351c75"> <br> nfi tempp E -T.S-mu.nbsp +K_p #Iter<br>Step 1 0 -522.574026 -522.574026 -522.574026 46<br>Step 2 0 -524.680027 -524.680027 -524.680027 20<br>Step 3 0 -527.095590 -527.095590 -527.095590 20<br></div><div class="gmail_default" style="font-size:small;color:#351c75"><br></div><div class="gmail_default" style="font-size:small;color:#351c75">I asked our cluster supporting team about this issue but they thought that this is cp.x feature.</div><div class="gmail_default" style="font-size:small;color:#351c75"><br></div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font size="2" color="#351c75">Yours sincerely,</font></div>
<div><font size="2" color="#351c75">Zahra</font></div></div></div></div></div></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, May 6, 2020 at 3:36 PM Riccardo Bertossa <<a href="mailto:rbertoss@sissa.it">rbertoss@sissa.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>Dear Zahra,<br>
</p>
<p>what command did you use to run the calculation? What error or
unexpected behavior did you get?</p>
<p>Riccardo<br>
</p>
<div>Il 06/05/20 14:40, Zahra Nourbakhsh ha
scritto:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div class="gmail_default" style="font-size:small;color:rgb(53,28,117)">Dear
Riccardo,</div>
<div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br>
</div>
<div class="gmail_default" style="font-size:small;color:rgb(53,28,117)">Thank
you for your answer. my input is as follows which is almost
same as qe example<br>
</div>
<div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br>
</div>
<div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br>
</div>
<div class="gmail_default" style="font-size:small;color:rgb(53,28,117)">&control<br>
title = ' Water 64 molecules ',<br>
calculation = 'cp',<br>
restart_mode = 'reset_counters' !'from_scratch', !
'restart',<br>
ndr = 52,<br>
ndw = 52,<br>
nstep = 40000,<br>
iprint = 1,<br>
isave = 50,<br>
tstress = .TRUE.,<br>
tprnfor = .TRUE.,<br>
dt = 30.0d0,<br>
etot_conv_thr = 1.d-8,<br>
prefix = 'h2o',<br>
pseudo_dir='/u/nzahra/pseudo',<br>
outdir='/ptmp/nzahra/water/bo/scan/nve/',<br>
/<br>
&system<br>
ibrav = 14,<br>
celldm(1) = 23.4976, ! 18.65,<br>
celldm(2) = 1.0,<br>
celldm(3) = 1.0,<br>
celldm(4) = 0.0,<br>
celldm(5) = 0.0,<br>
celldm(6) = 0.0,<br>
nat = 192,<br>
ntyp = 2,<br>
nbnd = 256,<br>
ecutwfc = 70.0,<br>
/<br>
&electrons<br>
! emass = 100.d0,<br>
! emass_cutoff = 2.5d0,<br>
! orthogonalization = 'ortho',<br>
! ortho_eps = 5.d-8,<br>
! ortho_max = 25,<br>
electron_dynamics = 'cg',<br>
! electron_velocities = 'zero',<br>
/<br>
&ions<br>
ion_dynamics = 'verlet',<br>
ion_velocities = 'zero',<br>
ion_radius(1) = 0.8d0,<br>
ion_radius(2) = 0.5d0,<br>
/<br>
&cell<br>
cell_dynamics = 'none',<br>
/<br>
ATOMIC_SPECIES<br>
O 16.0d0 O.SCAN.UPF <br>
H 1.0079d0 H.SCAN.UPF <br>
ATOMIC_POSITIONS (angstrom)<br>
O 3.1085973690 3.1085973690 0.0000000000<br>
O 0.0000000000 0.0000000000 0.0000000000<br>
O 3.1085973690 0.0000000000 3.1085973690<br>
O 0.0000000000 3.1085973690 3.1085973690<br>
O 4.6628960530 4.6628960530 1.5542986840<br>
O 1.5542986840 1.5542986840 1.5542986840<br>
O 4.6628960530 1.5542986840 4.6628960530<br>
O 1.5542986840 4.6628960530 4.6628960530<br>
H 3.6526019090 3.6526019090 0.5440045400<br>
H 0.5440045400 0.5440045400 0.5440045400<br>
H 3.6526019090 0.5440045400 3.6526019090<br>
H 0.5440045400 3.6526019090 3.6526019090<br>
H 3.6526019090 2.5645928290 -0.5440045400<br>
H 0.5440045400 -0.5440045400 -0.5440045400<br>
H 3.6526019090 -0.5440045400 2.5645928290<br>
H 0.5440045400 2.5645928290 2.5645928290<br>
H 5.2069005930 4.1188915140 2.0983032240<br>
H 2.0983032240 1.0102941450 2.0983032240<br>
H 5.2069005930 1.0102941450 5.2069005930<br>
H 2.0983032240 4.1188915140 5.2069005930<br>
H 5.2069005930 5.2069005930 1.0102941450<br>
H 2.0983032240 2.0983032240 1.0102941450<br>
H 5.2069005930 2.0983032240 4.1188915140<br>
H 2.0983032240 5.2069005930 4.1188915140<br>
O 3.1085973690 3.1085973690 6.2171947380<br>
O 0.0000000000 0.0000000000 6.2171947380<br>
O 3.1085973690 0.0000000000 9.3257921070<br>
O 0.0000000000 3.1085973690 9.3257921070<br>
O 4.6628960530 4.6628960530 7.7714934220<br>
O 1.5542986840 1.5542986840 7.7714934220<br>
O 4.6628960530 1.5542986840 10.8800907910<br>
O 1.5542986840 4.6628960530 10.8800907910<br>
H 3.6526019090 3.6526019090 6.7611992780<br>
H 0.5440045400 0.5440045400 6.7611992780<br>
H 3.6526019090 0.5440045400 9.8697966470<br>
H 0.5440045400 3.6526019090 9.8697966470<br>
H 3.6526019090 2.5645928290 5.6731901980<br>
H 0.5440045400 -0.5440045400 5.6731901980<br>
H 3.6526019090 -0.5440045400 8.7817875670<br>
H 0.5440045400 2.5645928290 8.7817875670<br>
H 5.2069005930 4.1188915140 8.3154979620<br>
H 2.0983032240 1.0102941450 8.3154979620<br>
H 5.2069005930 1.0102941450 11.4240953310<br>
H 2.0983032240 4.1188915140 11.4240953310<br>
H 5.2069005930 5.2069005930 7.2274888830<br>
H 2.0983032240 2.0983032240 7.2274888830<br>
H 5.2069005930 2.0983032240 10.3360862520<br>
H 2.0983032240 5.2069005930 10.3360862520<br>
O 3.1085973690 9.3257921070 0.0000000000<br>
O 0.0000000000 6.2171947380 0.0000000000<br>
O 3.1085973690 6.2171947380 3.1085973690<br>
O 0.0000000000 9.3257921070 3.1085973690<br>
O 4.6628960530 10.8800907910 1.5542986840<br>
O 1.5542986840 7.7714934220 1.5542986840<br>
O 4.6628960530 7.7714934220 4.6628960530<br>
O 1.5542986840 10.8800907910 4.6628960530<br>
H 3.6526019090 9.8697966470 0.5440045400<br>
H 0.5440045400 6.7611992780 0.5440045400<br>
H 3.6526019090 6.7611992780 3.6526019090<br>
H 0.5440045400 9.8697966470 3.6526019090<br>
H 3.6526019090 8.7817875670 -0.5440045400<br>
H 0.5440045400 5.6731901980 -0.5440045400<br>
H 3.6526019090 5.6731901980 2.5645928290<br>
H 0.5440045400 8.7817875670 2.5645928290<br>
H 5.2069005930 10.3360862520 2.0983032240<br>
H 2.0983032240 7.2274888830 2.0983032240<br>
H 5.2069005930 7.2274888830 5.2069005930<br>
H 2.0983032240 10.3360862520 5.2069005930<br>
H 5.2069005930 11.4240953310 1.0102941450<br>
H 2.0983032240 8.3154979620 1.0102941450<br>
H 5.2069005930 8.3154979620 4.1188915140<br>
H 2.0983032240 11.4240953310 4.1188915140<br>
O 3.1085973690 9.3257921070 6.2171947380<br>
O 0.0000000000 6.2171947380 6.2171947380<br>
O 3.1085973690 6.2171947380 9.3257921070<br>
O 0.0000000000 9.3257921070 9.3257921070<br>
O 4.6628960530 10.8800907910 7.7714934220<br>
O 1.5542986840 7.7714934220 7.7714934220<br>
O 4.6628960530 7.7714934220 10.8800907910<br>
O 1.5542986840 10.8800907910 10.8800907910<br>
H 3.6526019090 9.8697966470 6.7611992780<br>
H 0.5440045400 6.7611992780 6.7611992780<br>
H 3.6526019090 6.7611992780 9.8697966470<br>
H 0.5440045400 9.8697966470 9.8697966470<br>
H 3.6526019090 8.7817875670 5.6731901980<br>
H 0.5440045400 5.6731901980 5.6731901980<br>
H 3.6526019090 5.6731901980 8.7817875670<br>
H 0.5440045400 8.7817875670 8.7817875670<br>
H 5.2069005930 10.3360862520 8.3154979620<br>
H 2.0983032240 7.2274888830 8.3154979620<br>
H 5.2069005930 7.2274888830 11.4240953310<br>
H 2.0983032240 10.3360862520 11.4240953310<br>
H 5.2069005930 11.4240953310 7.2274888830<br>
H 2.0983032240 8.3154979620 7.2274888830<br>
H 5.2069005930 8.3154979620 10.3360862520<br>
H 2.0983032240 11.4240953310 10.3360862520<br>
O 9.3257921070 3.1085973690 0.0000000000<br>
O 6.2171947380 0.0000000000 0.0000000000<br>
O 9.3257921070 0.0000000000 3.1085973690<br>
O 6.2171947380 3.1085973690 3.1085973690<br>
O 10.8800907910 4.6628960530 1.5542986840<br>
O 7.7714934220 1.5542986840 1.5542986840<br>
O 10.8800907910 1.5542986840 4.6628960530<br>
O 7.7714934220 4.6628960530 4.6628960530<br>
H 9.8697966470 3.6526019090 0.5440045400<br>
H 6.7611992780 0.5440045400 0.5440045400<br>
H 9.8697966470 0.5440045400 3.6526019090<br>
H 6.7611992780 3.6526019090 3.6526019090<br>
H 9.8697966470 2.5645928290 -0.5440045400<br>
H 6.7611992780 -0.5440045400 -0.5440045400<br>
H 9.8697966470 -0.5440045400 2.5645928290<br>
H 6.7611992780 2.5645928290 2.5645928290<br>
H 11.4240953310 4.1188915140 2.0983032240<br>
H 8.3154979620 1.0102941450 2.0983032240<br>
H 11.4240953310 1.0102941450 5.2069005930<br>
H 8.3154979620 4.1188915140 5.2069005930<br>
H 11.4240953310 5.2069005930 1.0102941450<br>
H 8.3154979620 2.0983032240 1.0102941450<br>
H 11.4240953310 2.0983032240 4.1188915140<br>
H 8.3154979620 5.2069005930 4.1188915140<br>
O 9.3257921070 3.1085973690 6.2171947380<br>
O 6.2171947380 0.0000000000 6.2171947380<br>
O 9.3257921070 0.0000000000 9.3257921070<br>
O 6.2171947380 3.1085973690 9.3257921070<br>
O 10.8800907910 4.6628960530 7.7714934220<br>
O 7.7714934220 1.5542986840 7.7714934220<br>
O 10.8800907910 1.5542986840 10.8800907910<br>
O 7.7714934220 4.6628960530 10.8800907910<br>
H 9.8697966470 3.6526019090 6.7611992780<br>
H 6.7611992780 0.5440045400 6.7611992780<br>
H 9.8697966470 0.5440045400 9.8697966470<br>
H 6.7611992780 3.6526019090 9.8697966470<br>
H 9.8697966470 2.5645928290 5.6731901980<br>
H 6.7611992780 -0.5440045400 5.6731901980<br>
H 9.8697966470 -0.5440045400 8.7817875670<br>
H 6.7611992780 2.5645928290 8.7817875670<br>
H 11.4240953310 4.1188915140 8.3154979620<br>
H 8.3154979620 1.0102941450 8.3154979620<br>
H 11.4240953310 1.0102941450 11.4240953310<br>
H 8.3154979620 4.1188915140 11.4240953310<br>
H 11.4240953310 5.2069005930 7.2274888830<br>
H 8.3154979620 2.0983032240 7.2274888830<br>
H 11.4240953310 2.0983032240 10.3360862520<br>
H 8.3154979620 5.2069005930 10.3360862520<br>
O 9.3257921070 9.3257921070 0.0000000000<br>
O 6.2171947380 6.2171947380 0.0000000000<br>
O 9.3257921070 6.2171947380 3.1085973690<br>
O 6.2171947380 9.3257921070 3.1085973690<br>
O 10.8800907910 10.8800907910 1.5542986840<br>
O 7.7714934220 7.7714934220 1.5542986840<br>
O 10.8800907910 7.7714934220 4.6628960530<br>
O 7.7714934220 10.8800907910 4.6628960530<br>
H 9.8697966470 9.8697966470 0.5440045400<br>
H 6.7611992780 6.7611992780 0.5440045400<br>
H 9.8697966470 6.7611992780 3.6526019090<br>
H 6.7611992780 9.8697966470 3.6526019090<br>
H 9.8697966470 8.7817875670 -0.5440045400<br>
H 6.7611992780 5.6731901980 -0.5440045400<br>
H 9.8697966470 5.6731901980 2.5645928290<br>
H 6.7611992780 8.7817875670 2.5645928290<br>
H 11.4240953310 10.3360862520 2.0983032240<br>
H 8.3154979620 7.2274888830 2.0983032240<br>
H 11.4240953310 7.2274888830 5.2069005930<br>
H 8.3154979620 10.3360862520 5.2069005930<br>
H 11.4240953310 11.4240953310 1.0102941450<br>
H 8.3154979620 8.3154979620 1.0102941450<br>
H 11.4240953310 8.3154979620 4.1188915140<br>
H 8.3154979620 11.4240953310 4.1188915140<br>
O 9.3257921070 9.3257921070 6.2171947380<br>
O 6.2171947380 6.2171947380 6.2171947380<br>
O 9.3257921070 6.2171947380 9.3257921070<br>
O 6.2171947380 9.3257921070 9.3257921070<br>
O 10.8800907910 10.8800907910 7.7714934220<br>
O 7.7714934220 7.7714934220 7.7714934220<br>
O 10.8800907910 7.7714934220 10.8800907910<br>
O 7.7714934220 10.8800907910 10.8800907910<br>
H 9.8697966470 9.8697966470 6.7611992780<br>
H 6.7611992780 6.7611992780 6.7611992780<br>
H 9.8697966470 6.7611992780 9.8697966470<br>
H 6.7611992780 9.8697966470 9.8697966470<br>
H 9.8697966470 8.7817875670 5.6731901980<br>
H 6.7611992780 5.6731901980 5.6731901980<br>
H 9.8697966470 5.6731901980 8.7817875670<br>
H 6.7611992780 8.7817875670 8.7817875670<br>
H 11.4240953310 10.3360862520 8.3154979620<br>
H 8.3154979620 7.2274888830 8.3154979620<br>
H 11.4240953310 7.2274888830 11.4240953310<br>
H 8.3154979620 10.3360862520 11.4240953310<br>
H 11.4240953310 11.4240953310 7.2274888830<br>
H 8.3154979620 8.3154979620 7.2274888830<br>
H 11.4240953310 8.3154979620 10.3360862520<br>
H 8.3154979620 11.4240953310 10.3360862520<br>
</div>
<div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br>
</div>
<div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br>
</div>
<div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br>
</div>
<div>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div><font size="2" color="#351c75">Yours
sincerely,</font></div>
<div><font size="2" color="#351c75">Zara </font></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, May 6, 2020 at 1:13 PM
Riccardo Bertossa <<a href="mailto:rbertoss@sissa.it" target="_blank">rbertoss@sissa.it</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>I always do cp calculation with any number of mpi
processes without any issue! What is your input? How do
you run the calculation? Did you follow the user's guide?</p>
<p><br>
</p>
<p>all the best,</p>
<p><br>
</p>
<p>Riccardo Bertossa, PhD student at SISSA<br>
</p>
<div>Il 06/05/20 12:09, Zahra Nourbakhsh ha scritto:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div class="gmail_default" style="font-size:small;color:rgb(53,28,117)">Dear all,</div>
<div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br>
</div>
<div class="gmail_default" style="font-size:small;color:rgb(53,28,117)">I would
like to do molecular-dynamics calculations using cp.x
command, but I have faced with a strange issue. I
found that in cp.x calculations, the number of
requested cores has to be equal to the number of
system molecules!<br>
<br>
For example, if I have 32 (or 64) H2O molecules, I
have to run cp.x with "-n 32 (or -n 64)". But for
other qe commands, such as pw.x, I can do parallel
calculations on as many nodes/cores as I want/need.<br>
</div>
<div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br>
</div>
<div class="gmail_default" style="font-size:small;color:rgb(53,28,117)">I would
like to know that is this a usual feature of cp
calculations? If so, does anyone know if it exists in
all md packages like cp2k? </div>
<div class="gmail_default" style="font-size:small;color:rgb(53,28,117)">Is there
any way for me to solve this problem in qe package?</div>
<div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br>
</div>
<div>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div><font size="2" color="#351c75">Yours
sincerely,</font></div>
<div><font size="2" color="#351c75">Zara</font></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<fieldset></fieldset>
<pre>_______________________________________________
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</blockquote>
</div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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<pre>_______________________________________________
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" target="_blank">www.max-centre.eu/quantum-espresso</a>)
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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