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
