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
