Dear vasp-dev team,
We recently update the OS and Intel oneapi to 2026.1 on Aurora Intel GPU/PVC (driver is the same). After the update I noticed a regression in the performance of EDDAV times.
I did a fresh install of vasp 6.6.1, I am running with 12 mpi ranks, 1 rank per tile, using one full node (6GPU, 2Tiles per GPU).
These are my findings,
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# EDDAV timing evidence (same 216-atom MoS2 cell/temp, same INCAR, 1 node/12 tiles)
# Source: MoS2 Chain_1 1400K OUTCAR(.full). 'EDDAV' = blocked-Davidson eigensolver = ~99% of each SCF iteration.
## FAST (pre-upgrade, 2026-09; OUTCAR.full) -- cpu ~= real ~34 s
EDDAV: cpu time 34.0924: real time 34.0350
EDDAV: cpu time 43.7086: real time 43.7164
EDDAV: cpu time 32.6944: real time 32.6392
EDDAV: cpu time 41.0601: real time 40.9939
EDDAV: cpu time 42.0169: real time 41.9469
EDDAV: cpu time 39.4240: real time 39.3546
## SLOW (post-upgrade, 2026-10-01; OUTCAR) -- cpu ~500 s, real ~900-1200 s
EDDAV: cpu time 453.7851: real time 915.3841
EDDAV: cpu time 600.2974: real time 1206.4452
EDDAV: cpu time 481.5902: real time 968.8751
EDDAV: cpu time 569.9442: real time 1158.6036
EDDAV: cpu time 591.2253: real time 1200.4863
EDDAV: cpu time 573.7501: real time 1144.7010
## Full per-iteration LOOP time for reference
FAST LOOP:
LOOP: cpu time 37.5732: real time 37.5240
LOOP: cpu time 43.7100: real time 43.7177
LOOP: cpu time 32.6954: real time 32.6403
LOOP: cpu time 41.0611: real time 40.9949
SLOW LOOP:
LOOP: cpu time 457.9436: real time 922.9618
LOOP: cpu time 600.2982: real time 1206.4460
LOOP: cpu time 481.5914: real time 968.8918
LOOP: cpu time 569.9454: real time 1158.6056
While I ran I checked the XPU memory, it verified it was used.
I'd appreciate any help here,
Thank you
PS>
I had to change to remove compilation errors in david_full.F, the following line:
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CPROJ(1:NPRO,N) = GCIJP(1:NPRO)to
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CPROJ(1:NPRO,N) = GCIJP