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Abinit Memory Requirements


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  • From: "M.T.Storr" <m.t.storr@reading.ac.uk>
  • To: Abinit <forum@abinit.org>
  • Subject: Abinit Memory Requirements
  • Date: Thu, 17 Jul 2003 09:05:12 +0100 (BST)

HI,

I have a quick question concerning Abinit memory requirements. I have
tried running an identical calculation on two different machines as
outlined below, however upon running the calculations the calculated
memory requirements are totally different. As can be seen the echoed
parameters are identical in both cases except for the mkmem variable yet
on one system the required memory is said to be 374 Mb, while on the other it
is said to be 4244 Mb. My question is therefore where does the mkmem
variable come from and why is there such a vast difference in the required
memory for the same calculation.

On an IBM SP3 machine with running on 28 processors -

DATASET 1 : space group P-1 (# 2); Bravais aP (primitive triclinic)
============================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 3 iscf = 5 ixc =
1
lmnmax = 3 lnmax = 3 mband = 34 mffmem =
1
mgfft = 60 mkmem = 31 mpssoang= 4 mpw =
9200
mqgrid = 1201 natom = 3 nfft = 216000 nkpt =
432
nloalg = 4 nspden = 2 nspinor = 1 nsppol =
2
nsym = 2 n1xccc = 2501 ntype = 2 occopt =
1
============================================================================
This job should need less than 374.572 Mbytes of
memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 27.830 Mbytes ; DEN or POT disk file : 3.298
Mbytes.
============================================================================

While on a Linux cluster with 8 processors-

DATASET 1 : space group P-1 (# 2); Bravais aP (primitive triclinic)
============================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 3 iscf = 5 ixc =
1
lmnmax = 3 lnmax = 3 mband = 34 mffmem =
1
mgfft = 60 mkmem = 432 mpssoang= 4 mpw =
9200
mqgrid = 1201 natom = 3 nfft = 216000 nkpt =
432
nloalg = 4 nspden = 2 nspinor = 1 nsppol =
2
nsym = 2 n1xccc = 2501 ntype = 2 occopt =
1
============================================================================
This job should need less than 4244.696 Mbytes of
memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 27.830 Mbytes ; DEN or POT disk file : 3.298
Mbytes.
============================================================================





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