<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>
! Â Â emass = 100.d0,<br>
! Â Â emass_cutoff = 2.5d0,<br>
! Â Â orthogonalization = 'ortho',<br>
! Â Â ortho_eps = 5.d-8,<br>
! Â Â ortho_max = 25,<br>
  electron_dynamics = 'cg',<br>
! Â Â 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>
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<div class="gmail_default" style="font-size:small;color:rgb(53,28,117)"><br>
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<div><font size="2" color="#351c75">Yours
sincerely,</font></div>
<div><font size="2" color="#351c75">Zara </font></div>
</div>
</div>
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<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>
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<blockquote type="cite">
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<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>
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<div><font size="2" color="#351c75">Yours
sincerely,</font></div>
<div><font size="2" color="#351c75">Zara</font></div>
</div>
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<fieldset></fieldset>
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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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<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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