<div dir="ltr"><div dir="ltr">On Tue, May 26, 2020 at 2:34 PM Hongyi Zhao <<a href="mailto:hongyi.zhao@gmail.com">hongyi.zhao@gmail.com</a>> wrote:</div><div dir="ltr"><br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
Do you mean this is achievable by applying the patch given below?<br></blockquote><div><br></div><div>not sure, it depends upon your hardware and many other factors. I am just suggesting a few things you may try (in addition to the main one: reducing the cutoff and/or the k-point grid)</div><div><br></div><div>Paolo</div><div> <br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<br>
> - setting "diago_david_ndim" to 2<br>
> - patch "addusforce" as follows:<br>
><br>
> diff --git a/PW/src/addusforce.f90 b/PW/src/addusforce.f90<br>
> index 3c353493d..d79dd8baa 100644<br>
> --- a/PW/src/addusforce.f90<br>
> +++ b/PW/src/addusforce.f90<br>
> @@ -137,7 +137,7 @@ SUBROUTINE addusforce_g( forcenl )<br>
>Â Â Â Â Â DO na = 1, nat<br>
>Â Â Â Â Â Â Â IF ( ityp(na) == nt ) nab = nab + 1<br>
>Â Â Â Â Â ENDDO<br>
> -Â Â Â Â ALLOCATE ( aux1( ngm_l, na, 3) )<br>
> +Â Â Â Â ALLOCATE ( aux1( ngm_l, nab, 3) )<br>
>Â Â Â Â Â ALLOCATE ( ddeeq(nij, nab, 3, nspin_mag) )<br>
>Â Â Â Â Â !<br>
>Â Â Â Â Â DO is = 1, nspin_mag<br>
><br>
> Paolo<br>
><br>
> On Tue, May 26, 2020 at 5:44 AM Hongyi Zhao <<a href="mailto:hongyi.zhao@gmail.com" target="_blank">hongyi.zhao@gmail.com</a>> wrote:<br>
>><br>
>> Hi,<br>
>><br>
>> I try to run a scf calculation of my system consisting with 300+<br>
>> atoms, but the pw.x gives the following estimated resource<br>
>> requirements:<br>
>><br>
>>   Dynamical RAM for         wfc:   204.96 MB<br>
>><br>
>>   Dynamical RAM for   wfc (w. buffer):  1844.62 MB<br>
>><br>
>>   Dynamical RAM for      str. fact:   25.69 MB<br>
>><br>
>>   Dynamical RAM for      local pot:    0.00 MB<br>
>><br>
>>   Dynamical RAM for     nlocal pot:  1258.70 MB<br>
>><br>
>>   Dynamical RAM for        qrad:    7.03 MB<br>
>><br>
>>   Dynamical RAM for     rho,v,vnew:   45.97 MB<br>
>><br>
>>   Dynamical RAM for        rhoin:   15.32 MB<br>
>><br>
>>   Dynamical RAM for      rho*nmix:   102.78 MB<br>
>><br>
>>   Dynamical RAM for      G-vectors:   25.22 MB<br>
>><br>
>>   Dynamical RAM for     h,s,v(r/c):   10.59 MB<br>
>><br>
>>   Dynamical RAM for     <psi|beta>:   48.85 MB<br>
>><br>
>>   Dynamical RAM for         psi:   819.83 MB<br>
>><br>
>>   Dynamical RAM for        hpsi:   819.83 MB<br>
>><br>
>>   Dynamical RAM for        spsi:   819.83 MB<br>
>><br>
>>   Dynamical RAM for   wfcinit/wfcrot:   703.07 MB<br>
>><br>
>>   Dynamical RAM for      addusdens:  2479.53 MB<br>
>><br>
>>   Dynamical RAM for     addusforce:  7372.39 MB<br>
>><br>
>>   Dynamical RAM for     addusstress:  1291.15 MB<br>
>><br>
>>Â Â Â Estimated static dynamical RAM per process >Â Â Â Â 3.32 GB<br>
>><br>
>>Â Â Â Estimated max dynamical RAM per process >Â Â Â 10.52 GB<br>
>><br>
>>Â Â Â Estimated total dynamical RAM >Â Â Â 462.96 GB<br>
>><br>
>><br>
>> And finally the job was killed by the system with the following message:<br>
>><br>
>> ===================================================================================<br>
>> =Â Â BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES<br>
>> =Â Â RANK 0 PID 404746 RUNNING AT X10DAi-01<br>
>> =Â Â KILLED BY SIGNAL: 9 (Killed)<br>
>> ===================================================================================<br>
>><br>
>> The input file and pseudos used by the above example is located here:<br>
>> <a href="https://github.com/hongyi-zhao/test/raw/master/PWscf.zip" rel="noreferrer" target="_blank">https://github.com/hongyi-zhao/test/raw/master/PWscf.zip</a><br>
>><br>
>> Could someone please try it and confirm whether it's really a so<br>
>> resource demanding job?<br>
>><br>
>> Regards<br>
>> --<br>
>> Hongyi Zhao <<a href="mailto:hongyi.zhao@gmail.com" target="_blank">hongyi.zhao@gmail.com</a>><br>
>> _______________________________________________<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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><br>
><br>
><br>
> --<br>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
><br>
> _______________________________________________<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>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
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<br>
<br>
<br>
-- <br>
Hongyi Zhao <<a href="mailto:hongyi.zhao@gmail.com" target="_blank">hongyi.zhao@gmail.com</a>><br>
_______________________________________________<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>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>