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Dear All,

I'm calculating TiO2 surface slab, which has 4 layers or 52 atoms.
When I run this parallel in one node, it stops before first electronic step.
However, if I reduce the slab size to 1 layer, it works. Also, serial calculation for the 4 layers works.
Is this known problem, or did I do something wrong?

Here is my INCAR and environment:

INCAR:

ISMEAR = 0
SIGMA = 0.05
LREAL=Auto
LHFCALC=.TRUE.
HFSCREEN=0.2
ALGO=All
TIME=0.4
PRECFOCK=L


vasp: 5.2.11
CPU:Xeon 5570 Quad * 2
Memory:70GB
MPI: Intel MPI 3.2.1
FC: ifort 10.0.023
BLAS:GotoBLAS2
FFTW:fftw3.2.2

This is the error message obtained by -gdb option (with vasp recompiled with -traceback and check bounds options).

0: running on 8 nodes
1-7: forrtl: severe (408): fort: (2): Subscript #1 of the array TBLI has value 1 which is greater than the upper bound of 0
1-7:
1-7: Image PC Routine Line Source
1-7: vasp 00000000017F8B41 Unknown Unknown Unknown
1-7: vasp 00000000017F7B15 Unknown Unknown Unknown
1-7: vasp 00000000017A432A Unknown Unknown Unknown
1-7: vasp 0000000001757CF2 Unknown Unknown Unknown
0: distr: one band on 1 nodes, 8 groups
1-7: vasp 0000000001756C0E Unknown Unknown Unknown
1-7: vasp 000000000154C614 mapset_ 311 fftmpi_map.f90
1-7: vasp 00000000004210DA MAIN__ 1786 main.f90
1-7: vasp 0000000000406A6C Unknown Unknown Unknown
1-7: libc.so.6 00000031D1A1EC5D Unknown Unknown Unknown
1-7: vasp 0000000000406969 Unknown Unknown Unknown
0: vasp.5.2.11 23Dec10 complex

Best Regards,

Taizo Shibuya

I recompiled vasp.5.2.11 with -heap-arrays option in OFLAG in makefile. This option seemed to cure the problem. Thank you!

Taizo Shibuya

you are correct, vasp.5.2 loads all large arrays from stack. therefore, if your run crashes for a larger system, please first of all check your stack size:
ulimit -s
should return "unlimited"
if it does not, please set it explicitely in your .bashrc (ulimit -s unlimited)