Analytical Frequency for larger systems at Becke97-D/cc-pVTZ : ga reorder: duplicate failed 0

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Just Got Here
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Dear NWChem users,
I am trying to run a frequency calculation for a system with 105 atoms at Becke97-D/cc-pVTZ level.
Initially, when I tried with 4GB and 8 processors, it terminated with the following error

hess_init: could not allocate g_rhs_xc      555

after that, when I increased the number of processors to 12 keeping the same 4GB memory, it calculated till 1 electron contributions

HESSIAN: the one electron contributions are done in    1694.5s
and it terminated with the following error
ga_reorder: duplicate failed        0

then, I tried with 6GB and 12 processors with different combinations of heap, stack and global memories

(1) memory 6 GB
(terminated after
HESSIAN: the two electron contributions are done in 47901.5s
with an error
ga_create_atom_blocked: gdens1
------------------------------------------------------------------------
ga_create_atom_blocked: ga_create_irreg 2030

 
(2) memory stack 2.25 heap 0.75 global 3 GB
(terminated after
HESSIAN: the two electron contributions are done in 48967.8s
with the same error as in the above option

(3)memory stack 1.5 heap 0.75 global 3.75 GB
(terminated after
HESSIAN: the two electron contributions are done in 47658.1s
with the same error as in the above option

(4)memory stack 1 heap 0.75 global 4.25 GB
(terminated after
HESSIAN: the two electron contributions are done in 48079.1s
NWChem CPHF Module
------------------
scftype = RHF
nclosed = 175
nopen = 0
variables = 324625
# of vectors = 315
tolerance = 0.10D-03
level shift = 0.00D+00
max iterations = 50
max subspace = 3150
SCF residual: 9.58843312846938156E-005
Iterative solution of linear equations
No. of variables 324625
No. of equations 315
Maximum subspace 3150
Iterations 50
Convergence 1.0D-04
Start time 147534.7
iter nsub residual time
---- ------ -------- ---------
------------------------------------------------------------------------
ga_reorder: duplicate failed 0


After this I tried various combinations like 8GB and 12 processors, 10GB and 10 processors, 14GB and 8 processors.
Everytime it ended up with the same eror as in (4)

However, for a system with 60 atoms, the analytical frequency calculation at same level successfully finished with 4GB and 8 processors.

Please help me in solving this problem

Thank You,
Shilpi

Forum Vet
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Posts 1632
Shilpi
Could you post (or upload to an accessible website) your input file?

Just Got Here
Threads 2
Posts 4
Dear Edo,
It worked with a higher(6GB) global memory than what I specified in (4).
The job finished successfully.
Thank You.

Shilpi.


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