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" <[email protected]>_ To: "users" <[email protected]> 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 _______________________________________________ Quantum ESPRESSO is supported by MaX ( [ http://www.max-centre.eu/ | www.max-centre.eu ] ) users mailing list [ mailto:[email protected] | [email protected] ] [ https://lists.quantum-espresso.org/mailman/listinfo/users | https://lists.quantum-espresso.org/mailman/listinfo/users ] BQ_END _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
gst326_M1_d3q_2nd_run.out
Description: Binary data
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
