A belated thank-you for this fix -- I finally got around to compiling the newest version, and it seems good.
Peter On 02/06/2015 10:17 AM, Paolo Giannozzi wrote: > Thanks for reporting this. Please replace PW/src/pw_restart.f90 > with the newest version that you find here (thanks to Andrea Dal > Corso who spotted the bug): > http://www.qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2F% > 2Acheckout%2A%2Ftrunk%2Fespresso%2FPW%2Fsrc% > 2Fpw_restart.f90&revision=11365 > > Paolo > On Wed, 2015-02-04 at 15:05 -0600, Peter Scherpelz wrote: > >> No, I've observed no similar crashes in the spin-unpolarized case, and I >> just re-checked two spin-unpolarized toy models and saw no errors (2 >> k-points / 2 pools, also 7 k-points / 7 pools). >> >> Peter >> >> On 02/04/2015 02:46 PM, Paolo Giannozzi wrote: >>> It looks like yet another case of the usual mess with wavefunctions >>> a. kept in memory, b. stored to a memory buffer, c. written to file. >>> With one k-point per pool we are in case a. but apparently the code >>> thinks to be in case b. that falls back to case c.. Does this happen >>> also in the spin-unpolarized case with # of k-points = # of points? >>> >>> Paolo >>> >>> On Wed, 2015-02-04 at 12:59 -0600, Peter Scherpelz wrote: >>>> Hello, >>>> >>>> I'm hitting a crash that I've traced to a fairly particular set of >>>> circumstances, and want to check if this is a known and/or reproducible >>>> bug beyond what I've found. >>>> >>>> In detail: I've been running parallelized, spin-polarized pw.x >>>> calculations (scf and relax). Quantum-espresso v5.1, using the MPI >>>> version on either a single node or cluster. I find that quantum espresso >>>> crashes with a davcio error, during the wf_collect stage of the >>>> computation, only if the number of pools I'm using is equal to the total >>>> number of k-points after spin-polarization is considered (e.g., gamma >>>> only with 2 pools, or 2 distinct k-point locations with 4 pools). >>>> >>>> If I run on half that many pools, I do not get a crash. If I run on an >>>> equal number of pools but double the number of k-points, I also do not >>>> get a crash. If I set wf_collect to false, I also do not get a crash. >>>> >>>> I've attached a toy model (Si crystal) that exhibits this behavior; and >>>> can include the successful runs with the alternate configurations if >>>> that helps. >>>> >>>> Thanks in advance for your help! And thanks overall to the developers >>>> for the program - I'm a fairly new user and it's been working great >>>> otherwise. >>>> >>>> Best, >>>> Peter Scherpelz >>>> _______________________________________________ >>>> Pw_forum mailing list >>>> [email protected] >>>> http://pwscf.org/mailman/listinfo/pw_forum >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
