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[Mohua Bhattacharya <mohua.simoom@gmail.com>]

Hello,

I am trying to do a structural relaxation of a 2*2*2 KNbO3 supercell . The problem is that it doesn't find enough memory and it exits. I was wondering if  there  is a way to get around this problem ? Waiting for your inputs.

Thanks for your time,

Mohua

 snippets of the output file:

memory : analysis of memory needs

================================================================================

 Values of the parameters that define the memory need of the present run

   intxc =         0  ionmov =         2    iscf =         7     ixc =        11

  lmnmax =         4   lnmax =         4   mband =       330  mffmem =         1

P  mgfft =       216   mkmem =         1 mpssoang=         4     mpw =    392872

  mqgrid =      3001   natom =        80    nfft =   6718464    nkpt =         1

  nloalg =         4  nspden =         1 nspinor =         1  nsppol =         1

    nsym =        64  n1xccc =         0  ntypat =         3  occopt =         1

================================================================================

P This job should need less than                    4141.509 Mbytes of memory.

  Rough estimation (10% accuracy) of disk space for files :

  WF disk file :   1978.270 Mbytes ; DEN or POT disk file :     51.260 Mbytes.

================================================================================

 Biggest array : cg(disk), with   1978.2698 MBytes.

-P-0000  leave_test : synchronization done...

 memana : allocated an array of   1978.270 Mbytes, for testing purposes.

-P-0000

-P-0000  memana : ERROR -

-P-0000   Test failed to allocate    4141.509 Mbytes

-P-0000   It is not worth to continue

-P-0000   Action : modify input variable to fit the available memory.

-P-0000   or increase limit on available memory.

-P-0000

-P-0000  leave_new : decision taken to exit ...

-P-0000  leave_new : synchronization done...

-P-0000  leave_new : exiting...

abinip(78007) malloc: *** mmap(size=542900224) failed (error code=12)

*** error: can't allocate region

*** set a breakpoint in malloc_error_break to debug

abinip(78007) malloc: *** mmap(size=542900224) failed (error code=12)

*** error: can't allocate region

*** set a breakpoint in malloc_error_break to debug

abinip(78007) malloc: *** mmap(size=542900224) failed (error code=12)

*** error: can't allocate region