I made a quick test on a reduced version of your job and found no problems, but the original job requires a larger machine and I have no time to work on it now.
Paolo On Wed, May 30, 2018 at 11:58 AM, Lars Blumenthal < [email protected]> wrote: > Does anyone have any advice/feedback? > > Many thanks, > > Lars > PhD Student > EPSRC Centre for Doctoral Training on Theory and Simulation of Materials > Imperial College London > > On 25/05/18 17:03, Lars Blumenthal wrote: > > Hi everyone, > > I am trying to do scf calculations using the HSE functional with PWSCF > v.6.1 (svn rev. 13369). > > When I don't use parallelisation over k-points, i.e. when I don't specify > npools, the calculation runs successfully. > However, as soon as I try to make use of npools, the calculation crashes > with: > > DPOTRF exited with INFO= 7 > Error in routine DPOTRF (1): > Cholesky failed in aceupdate. > > I have attached the corresponding output file. Previously I have had the > same issue with another compound but in that case npools = 2 actually did > work and it only crashed with the above error when npools > 2. So it's not > necessarily that the parallelisation with npools doesn't work at all. > > Not using the ACE algorithm makes the calculation painfully slow so I'd > like to avoid that. Do you have any advice on how to optimise the > parallelisation of hybrid DFT calculations in general? > > Many thanks and best wishes, > > Lars Blumenthal > PhD Student > EPSRC Centre for Doctoral Training on Theory and Simulation of Materials > Imperial College London > > > > _______________________________________________ > users mailing > [email protected]https://lists.quantum-espresso.org/mailman/listinfo/users > > > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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