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Allocation memory problem


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  • From: dchrobak@us.edu.pl
  • To: forum@abinit.org
  • Subject: Allocation memory problem
  • Date: Mon, 29 Mar 2004 21:14:04 +0200
Hi,

I'm trying to perform calculation for supercell with 64 atoms (4 cells of
Ni2mnGa Heusler structure) but calculations stops with mesage:


memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 5 ixc =
11
lmnmax = 2 lnmax = 2 mband = 300 mffmem =
1
P mgfft = 120 mkmem = 8 mpssoang= 3 mpw =
33551
mqgrid = 1201 natom = 64 nfft = 648000 nkpt =
8
nloalg = 4 nspden = 2 nspinor = 1 nsppol =
2
nsym = 8 n1xccc = 2501 ntypat = 3 occopt =
7
================================================================================
P This job should need less than 2749.701 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : -1638.649 Mbytes ; DEN or POT disk file : 9.890 Mbytes.
================================================================================

Biggest array : f_fftgr(disk), with 98.8790 MBytes.
memana : allocated an array of 98.879 Mbytes, for testing purposes.

memana : ERROR -
Test failed to allocate 2749.701 Mbytes
It is not worth to continue
Action : modify input variable to fit the available memory.
or increase limit on available memory.

leave_new : decision taken to exit ...

How to increase limit on available memory? Should I change integer variable
"ii" in last loop in "memana.f" file and next compile sources?
My system: P4, Linux Mandrake 10, RAM 512MB, swap 10Gb, intel fortran
compiler 8.0.

Many thanks,

Dariusz Chrobak


My input file is big:

acell 22.019098 22.019098 11.009546
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0

ntypat 3
znucl 31 28 25
natom 64
typat 14*1 33*2 17*3
xred 0.00 0.00 0.00
0.50 0.00 0.00
0.00 0.50 0.00
0.50 0.50 0.00
0.25 0.25 0.00
0.75 0.25 0.00
0.25 0.75 0.00
0.75 0.75 0.00
0.25 0.00 0.50
0.75 0.00 0.50
0.25 0.50 0.50
0.75 0.50 0.50
0.00 0.25 0.50
0.00 0.75 0.50
0.50 0.25 0.50
0.125 0.125 0.25
0.375 0.375 0.75
0.625 0.125 0.25
0.875 0.375 0.75
0.125 0.625 0.25
0.375 0.875 0.75
0.625 0.625 0.25
0.875 0.875 0.75
0.375 0.375 0.25
0.125 0.125 0.75
0.875 0.375 0.25
0.625 0.125 0.75
0.375 0.875 0.25
0.125 0.625 0.75
0.875 0.875 0.25
0.625 0.625 0.75
0.375 0.125 0.75
0.125 0.375 0.25
0.875 0.125 0.75
0.625 0.375 0.25
0.375 0.625 0.75
0.125 0.875 0.25
0.875 0.625 0.75
0.625 0.875 0.25
0.125 0.375 0.75
0.375 0.125 0.25
0.625 0.375 0.75
0.875 0.125 0.25
0.125 0.875 0.75
0.375 0.625 0.25
0.625 0.875 0.75
0.875 0.625 0.25
0.50 0.75 0.50
0.25 0.25 0.5
0.75 0.25 0.5
0.25 0.75 0.5
0.75 0.75 0.5
0.0 0.0 0.5
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.5 0.5
0.0 0.25 0.0
0.5 0.25 0.0
0.0 0.75 0.0
0.5 0.75 0.0
0.25 0.0 0.0
0.75 0.0 0.0
0.25 0.5 0.0
0.75 0.5 0.0

nsppol 2
spinat 0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5
0.0 0.0 0.5

ixc 11

ecut 30
nband 300
occopt 7
tsmear 0.01

nstep 30
toldfe 1.0d-4

kptopt 1
ngkpt 4 4 4
nshftk 1
shiftk 0.5 0.5 0.5


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