Weird behaviour with NgsBlkXp
Posted: Fri Nov 17, 2023 10:38 am
Dear All,
I am running a Yambo calculation on a small gold cluster (4 atoms, 76 electrons). I am running some convergence calculations, in particular on the NgsBlkXp variable for the GW correction in the PPA. I was able to run successfully in a fast way (a few minutes max) up to NgsBlkXp= 9 Ry — if I select 10 Ry the code starts the calculation, but then somewhat sits there forever. I left the computer cluster run this calculation for about 10 hours (compared with the about 10 minutes needed for the 9 Ry) before killing it. Not sign of a crash or any other error was reported in the report or log files, and also the cluster didn’t signal any issue (memory, or crashing processes). Where can I look for the possible problem? How can I proceed?
A few pieces of information:
1) Running on Yambo 5.2.0
2) About 8 nodes, 384 process both MPI and OpenMP
I attach here the log of CPU 1 and report for the 9 Ry case. The 10 Ry case looks similar but it sits at X@q[1] forever.
All the best,
Roberto
I am running a Yambo calculation on a small gold cluster (4 atoms, 76 electrons). I am running some convergence calculations, in particular on the NgsBlkXp variable for the GW correction in the PPA. I was able to run successfully in a fast way (a few minutes max) up to NgsBlkXp= 9 Ry — if I select 10 Ry the code starts the calculation, but then somewhat sits there forever. I left the computer cluster run this calculation for about 10 hours (compared with the about 10 minutes needed for the 9 Ry) before killing it. Not sign of a crash or any other error was reported in the report or log files, and also the cluster didn’t signal any issue (memory, or crashing processes). Where can I look for the possible problem? How can I proceed?
A few pieces of information:
1) Running on Yambo 5.2.0
2) About 8 nodes, 384 process both MPI and OpenMP
I attach here the log of CPU 1 and report for the 9 Ry case. The 10 Ry case looks similar but it sits at X@q[1] forever.
All the best,
Roberto