[QE-users] D3Q code stopped due to davcio error

[Kanka Ghosh]

Dear QE users, 

I am computing D3Q calculations using a system of 44 atoms and the D3Q code looks like this: 

D3 
&inputd3q 
mode='full' 
prefix = 'scf.d1', 
fildrho = 'drho', 
fildrho_dir = 'FILDRHO' 
fild3dyn = 'FILD3DYN/anh', 
ethr_ph = 1.d-9 
offset=0 
step= 1 
restart=.true. 
/ 
2 2 2 

After running for several days, suddenly it stopped with the following error: 

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
task # 71 
from davcio : error # 5011 
error while writing from file ".//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/scf.d1.dq1pq1.72" 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 

I am using QE 6.5. The D3Q ( d3q-1.1.7 ) ran smoothly up to some point. Is it happening due to some memory issue? 


Of course, I am running D3Q code with more processors (np 512, nk 2) than that of the pw.x calculation (np 32, nk 2). But it is written in the D3Q manual of version d3q-1.1.7 that 
" It is not strictly necessary to run d3q.x with the same number of CPUs or pools than pw.x, however, this is the most commonly tested case and there is a small chance that some unexpected bug may appear if you do otherwise ". Also, if the number of processors is the issue, then shouldn't it be stopped immediately? 

Any suggestions to solve this issue? 

Thanks in advance for your help, 

Regards, 
Kanka 

Kanka Ghosh 
Postdoctoral Researcher 
I2M-Bordeaux 
University of Bordeaux, CNRS UMR 5295 
Site: Ecole Nationale Supérieure des Arts et Métiers 
Bordeaux-Talence 33400 
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