scaLAPACK runtime error on Cray XT/CNL

[borchert]

Hello. We have a user that was complaining about VASP performance on our Cray XT4/CNL. So I noticed that the Makefile didn't include -DscaLAPACK. After a fresh build (4.6.34), the user finds VASP dies immediately (output below) after requesting ridiculous amounts of memory. Any suggestions are appreciated. Thank you.

Chris

> aprun -n 64 /work/cots/src-vasp.4.6.34-mpi/vasp
running on 64 nodes
distr: one band on 32 nodes, 2 groups
vasp.4.6.34 5Dec07 complex
POSCAR found : 1 types and 729 ions
scaLAPACK will be used
LDA part: xc-table for Ceperly-Alder, standard interpolation

-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| VASP found 2184 degrees of freedom |
| the temperature will equal 2*E(kin)/ (degrees of freedom) |
| this differs from previous releases, where T was 2*E(kin)/(3 NIONS). |
| The new definition is more consistent |
| |
-----------------------------------------------------------------------------

POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 3
reading WAVECAR
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
prediction of wavefunctions initialized - no I/O
entering main loop
N E dE d eps ncg rms rms(c)
0: ALLOCATE: 18446744071837617344 bytes requested; not enough memory
0: ALLOCATE: 18446744071837737152 bytes requested; not enough memory
0: ALLOCATE: 18446744071837884608 bytes requested; not enough memory
0: ALLOCATE: 18446744071837520576 bytes requested; not enough memory
0: ALLOCATE: 18446744071837580480 bytes requested; not enough memory
0: ALLOCATE: 18446744071837460672 bytes requested; not enough memory
0: ALLOCATE: 18446744071837539008 bytes requested; not enough memory
0: ALLOCATE: 18446744071837465280 bytes requested; not enough memory
0: ALLOCATE: 18446744071837603520 bytes requested; not enough memory
0: ALLOCATE: 18446744071837880000 bytes requested; not enough memory
0: ALLOCATE: 18446744071837732544 bytes requested; not enough memory
0: ALLOCATE: 18446744071837755584 bytes requested; not enough memory
0: ALLOCATE: 18446744071837709504 bytes requested; not enough memory
0: ALLOCATE: 18446744071837442240 bytes requested; not enough memory
0: ALLOCATE: 18446744071837488320 bytes requested; not enough memory
0: ALLOCATE: 18446744071837539008 bytes requested; not enough memory
0: ALLOCATE: 18446744071837520576 bytes requested; not enough memory
0: ALLOCATE: 18446744071837585088 bytes requested; not enough memory
0: ALLOCATE: 18446744071837589696 bytes requested; not enough memory
0: ALLOCATE: 18446744071837741760 bytes requested; not enough memory
0: ALLOCATE: 18446744071837520576 bytes requested; not enough memory
0: ALLOCATE: 18446744071837820096 bytes requested; not enough memory
0: ALLOCATE: 18446744071837654208 bytes requested; not enough memory
0: ALLOCATE: 18446744071837672640 bytes requested; not enough memory
0: ALLOCATE: 18446744071837668032 bytes requested; not enough memory
0: ALLOCATE: 18446744071837783232 bytes requested; not enough memory
0: ALLOCATE: 18446744071837893824 bytes requested; not enough memory
0: ALLOCATE: 18446744071837460672 bytes requested; not enough memory
0: ALLOCATE: 18446744071837880000 bytes requested; not enough memory
0: ALLOCATE: 18446744071837847744 bytes requested; not enough memory
0: ALLOCATE: 18446744071837815488 bytes requested; not enough memory
0: ALLOCATE: 18446744071837446848 bytes requested; not enough memory
0: ALLOCATE: 18446744071837539008 bytes requested; not enough memory
0: ALLOCATE: 18446744071837617344 bytes requested; not enough memory
0: ALLOCATE: 18446744071837875392 bytes requested; not enough memory
0: ALLOCATE: 18446744071837474496 bytes requested; not enough memory
0: ALLOCATE: 18446744071837866176 bytes requested; not enough memory
0: ALLOCATE: 18446744071837442240 bytes requested; not enough memory
0: ALLOCATE: 18446744071837801664 bytes requested; not enough memory
0: ALLOCATE: 18446744071837709504 bytes requested; not enough memory
0: ALLOCATE: 18446744071837359296 bytes requested; not enough memory
0: ALLOCATE: 18446744071837714112 bytes requested; not enough memory
0: ALLOCATE: 18446744071837497536 bytes requested; not enough memory
0: ALLOCATE: 18446744071837340864 bytes requested; not enough memory
0: ALLOCATE: 18446744071837382336 bytes requested; not enough memory
0: ALLOCATE: 18446744071837861568 bytes requested; not enough memory
0: ALLOCATE: 18446744071837700288 bytes requested; not enough memory
0: ALLOCATE: 18446744071837433024 bytes requested; not enough memory
[NID 2369]Apid 533807: initiated application termination
Application 533807 exit codes: 127
Application 533807 exit signals: Killed
Application 533807 resources: utime 76710, stime 4370

<span class='smallblacktext'>[ Edited ]</span>

[support_vasp]

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP