Hi, thanks for your help! I assumed that it would be working in 5.0.0 as it is mentioned in the documentation. But good to know! I'll switch to a newer version then.
Thanks again, Flo Am 08.10.2014 um 01:11 schrieb Andrea Dal Corso: > On Tue, 2014-10-07 at 15:29 -0700, Florian Altvater wrote: >> Hi, >> I am using QE 5.0.0 and am trying to do phonon calculations on the >> naphthalene crystal with the nimage option. I encounter two different >> problems: >> >> 1) When I use a k-point grid of 2x3x2 for the scf calculation I run the >> following commands: >> >> aprun -n 192 pw.x -nimage 1 -npool 8 < scf.in <http://scf.in> > scf.out >> aprun -n 1728 ph.x -nimage 9 -npool 8 < phG.in > phG.out >> aprun -n 192 ph.x -nimage 1 -npool 8 < phGc.in > phGc.out >> >> phGc.in is the same file as phG.in with the additional parameter >> recover=.true. >> Looking at the output files (phG.out and out.[1-8]_0), everything seems >> fine. When I run the second phonon calculation to finish up, it ony >> recognizes that the first 11 modes have been done (they are in phG.out), >> but states for the other irreps "to be done". It then starts calculating >> the modes starting with representation 12 but then crashes with a davcio >> error. Apparently the davcio error could be related to a lot of things. >> But why doesn't ph.x recognize that all the irreps have already been >> calculated? > Please update to QE 5.1, version 5.0.0 is no more supported. As a > minimum it has to be updated to 5.0.3 to use images. The image > parallelization was very experimental in QE 5.0.0. It seems that the > files produced by the different images were not copied in the > tmp_dir/_ph0/{prefix}.phsave directory. Please also check that the > Image_example is working in your machine before running a big job. > > HTH, > > Andrea > > >> 2) Using a k-point grid of 3x4x3 for the scf calculation I run the same >> commands but use -npool 19 and 456 and 4104 cores respectively. This >> time the calculation already crashes during the first phonon >> calculation, just a few seconds after the first image is done >> (representations 1-11). It spits out lots of errors like: >> >> PGFIO-F-204/CLOSE/unit=20/illegal use of a read-only file. >> File name = ./naph_crys.wfc6 unformatted, direct access record = 1 >> In source file close_phq.f90, at line number 38 >> >> I couldn't find anything related to this error. Any ideas? Which input >> files or other information would you need in order to debug? >> >> On another machine, running the 2x3x2 calculation on just one image >> works just fine. I just would like to speed up the calculation using the >> image method. >> >> Thanks for your help, >> Florian >> >> -- >> PhD candidate >> UC Berkeley/LBNL >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum
