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

[Kanka Ghosh]

Dear Lorenzo, 

Thanks for pointing out the storage issue. Yes, I am running it at the French computing centre (University of Bordeaux's cluster system (curta, mcia)). Here I am attaching the d3q output file. Indeed, it was in the process of computing the second q-point triplet. 



"Maybe for such a large system you can get some decent force-constants already from (0,0,0) alone" 





In that case, you mean to implement the "mode=gamma-only" tag? 







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 


From: "Lorenzo Paulatto" <paulatz at gmail.com>​_ 
To: "users" <users at lists.quantum-espresso.org> 
Sent: Thursday, December 3, 2020 11:23:58 PM 
Subject: Re: [QE-users] D3Q code stopped due to davcio 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 guess it may have run out of space, d3q uses a ton of disk space and there is not easy way to avoid this. If you are running on any of the French computing centers I can try to have a look directly. 

I do not think the change in number of CPUs could cause this problem, but if you provide the full output I can check. Also, 44 atoms is a lot for the d3q code, it seems like you're running the second q-point triplet, which is of kind (0,q,-q), it takes much more time and disk space than the triplet (0,0,0). Maybe for such a large system you can get some decent force-constants already from (0,0,0) alone 
cheers 


BQ_BEGIN


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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BQ_END

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