<div dir="ltr"><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">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:#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">&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:#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"><br></div><div><div dir="ltr" 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">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>
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