Dear Nkosinathi Malaza (please sign always your posts with name and scientific affiliation)
It is very likely that your calculation crashed because you ran out of RAM. I can't say more without seeing your input file. In recent QE versions there is a rough estimate of the memory requirements of pw.x calculations. You find it before the first scf step, something like this: Estimated max dynamical RAM per process > 252.38MB Estimated total allocated dynamical RAM > 9085.67MB In my experience it is usually a bit on the side of overestimation. If your machine has more RAM than this your calculation should not crash because of memory shortage. HTH Giuseppe Quoting Nkosinathi Malaza <nuttymal...@gmail.com>: > Dear users, > > I've tried to relax a system of about 350 atoms on a computer with 96G of > RAM, the calculation does not run I get the error below. I've tried to > lower the number of k-points, but still I get the same error. Please assist > with this problem. > > total cpu time spent up to now is 1297.7 secs > > Self-consistent Calculation > > iteration # 1 ecut= 70.00 Ry beta=0.30 > Davidson diagonalization with overlap > -------------------------------------------------------------------------- > mpirun noticed that process rank 4 with PID 36487 on node avx1-1 exited on > signal 9 (Killed). > -------------------------------------------------------------------------- > > > > Thank you GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: <giuseppe.matti...@ism.cnr.it> _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum