Hi, so a small update, it seems like the calculation was really stuck because it did not end with max_seconds but instead was just killed by the scheduler later.
I would like to recover from this somehow as I have already 80% of the q-points calculated, so I'm thinking about using the GRID parallelization to run the remaining q-points by hand. The question is would I be able to later combine the partially finished -ni run with the GRID run and be able to run EPW on top of this? Best regards Pavel On Mon, 2022-02-07 at 13:18 +0100, Pavel Ondračka wrote: > Hi, > > I've been running some ph.x calculations with qe-6.8 using the -ni + > - > nk parallelization. It started OK, but now it seems like some of the > q > points are stuck for unknow reasons. Some of the -ni process groups > completed all of the work but some of them stop when they finish one > q > point and shoudl start to work on another. > > It just prints the new q-point that it should run, for example: > Calculation of q = 0.1000000 0.2886751 0.0000000 > and then no more output. > > This is already a second run of recover=.true. calculation (the > initial > run was stopped cleanly with max_seconds). > > One output from both a process group where it finishes cleanly > "out.1_0" and from the currently stuck one (stuck for a day already) > "out.2_0" is attached. > > My in file: > &inputph > prefix='Ti3AlC2', > ldisp=.true., > fildyn='dyn.xml', > nq1=10, > nq2=10, > nq3=2, > tr2_ph=1.0d-16, > max_seconds=414000, > nmix_ph=5, > alpha_mix(1)=0.3, > fildvscf='dvscf', > recover=.true., > / > > Any ideas how I can salvage this calculation? I want to do EPW run on > top of it. > > Best regards > Pavel Ondračka _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users