| 3:39:31 AM PDT - Wed, Aug 24th 2016 |
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Quote:Sean Aug 23rd 5:13 amI am not familiar with that modification, but the documentation does seem to indicate that it is for reducing local memory requirements and that the size would depend on the amount of local memory that is available.
It is not possible to change the memory allocation during the calculation.
Thank you very much,
Now, in my cluster (17nodes, 24 cores each and 128GB memory), after changing to allocate more to stack memory(memory stack 3000 mb heap 200 mb global 1700 mb ), and set set tce:xmem 150, the job can finish without problem.
I understand it not possible to change memory allocation during the calculation currently, but is it possible to add this feature in future?
I am not sure if I can do this, or how difficult to implement this, for example splitting a large CCSD(T) calculation into 2 stages, i.e. CCSD stage and CCSD(T) stage, with different memory requirement, in a single input file with different memory requirement, e.g.
#STAGE 1 CCSD
memory stack 1700 mb heap 200 mb global 3000 mb
geometry
xxx
end
scf
xxx
end
tce
ccsd
freeze atomic
2eorb
2emet 13
thresh 1.0d-5
tilesize 30
attilesize 40
maxiter 25
end
set tce:nts T
set tce:tceiop 2048
set tce:xmem 150
set tce:writeint T
set tce:writet T
task tce energy
#STAGE 2
memory stack 3000 mb heap 200 mb global 1700 mb
tce
ccsd(t)
freeze atomic
2eorb
2emet 13
thresh 1.0d-5
tilesize 30
attilesize 40
maxiter 25
end
set tce:nts T
set tce:tceiop 2048
set tce:xmem 150
set tce:readint T
set tce:readt T
task tce energy
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