<div dir="ltr"><div>With 300+ atoms, relatively large cutoffs (60/480), several k-points, yes, the amount of needed RAM memory is large. If you want to stick to your parameters (cutoffs and k-points) you may reduce the amount of needed memory by</div>
<div>- parallelizing over as many pools as k-points (avoids "w. buffer" below)</div><div> </div>
<div>- setting "diago_david_ndim" to 2</div><div>- patch "addusforce" as follows:</div><div><br></div><div>diff --git a/PW/src/addusforce.f90 b/PW/src/addusforce.f90</div>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> DO na = 1, nat<br> IF ( ityp(na) == nt ) nab = nab + 1<br> ENDDO<br>- ALLOCATE ( aux1( ngm_l, na, 3) )<br>+ ALLOCATE ( aux1( ngm_l, nab, 3) )<br> ALLOCATE ( ddeeq(nij, nab, 3, nspin_mag) )<br> !<br> DO is = 1, nspin_mag<div class="gmail_quote"><div dir="ltr" class="gmail_attr"><br></div><div class="gmail_attr">Paolo</div><div class="gmail_attr"><br></div><div dir="ltr" class="gmail_attr">On Tue, May 26, 2020 at 5:44 AM Hongyi Zhao <<a href="mailto:hongyi.zhao@gmail.com">hongyi.zhao@gmail.com</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">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>
Estimated static dynamical RAM per process > 3.32 GB<br>
<br>
Estimated max dynamical RAM per process > 10.52 GB<br>
<br>
Estimated total dynamical RAM > 462.96 GB<br>
<br>
<br>
And finally the job was killed by the system with the following message:<br>
<br>
===================================================================================<br>
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES<br>
= RANK 0 PID 404746 RUNNING AT X10DAi-01<br>
= 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>
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</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>