My Community

Hi All
When I run a job (32 atom Super Cell with 6x6x4, Gama K-mesh) in IBM p570 system with
AIX5.3 TL05+SP00 and having 12CPU(2198 MHz),48GB memory compiled in serial mode,
I got this error:
"LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
1525-108 Error encountered while attempting to allocate a data object. The program will stop."
So I recompile with, " FFLAGS = -O3 -qarch=pwr5 -bmaxdata:0x80000000" in the makefile in vas.4.lib and
"OFLAG = -O3 -qarch=pwr5 -bmaxdata:0x80000000"
in the makefile in vasp.4.6. Still I am getting the error mentioned above.
But for 16 atom supercell it is working.

If i run the same job in a intel system with RHEL-4 having 2 CUP(3GHz),24GB memory.its runing fine.

I need help for the same.

With Regards
Saswata

please check if this may be a memory problem (eg by decreasing the number of k-points of the energy cutoff to test.) If the error does not show up with decreased memory, please run your original calculation parallel (so the memory is distributed between several nodes)