nwchem error dft gradient

Clicked A Few Times

2:14:17 PM PDT - Wed, May 16th 2012
Dear NWCHEM Users, I am running NWCHEM parallel. I have tested the code for dft optimization with small molecules and clusters and it works well. For larger clusters and molecules I am encountering the following error. I have tried with high memory total also, but get the same error. Please let me know if anyone has a clue. Thanks in advance. 6:6:dft_gradient: ERROR ipol, nsets disagree:: 2 (rank:6 hostname:r1i1n13 pid:13802):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0 dft_gradient: ERROR ipol, nsets: 2 2 dft_gradient: ERROR ipol, nsets disagree 2 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ There is an error in the input file ------------------------------------------------------------------------

Forum Vet

4:24:46 PM PDT - Wed, May 16th 2012
Please send the input file
Himadride, Could you please post your input file? Thanks, Edo

Clicked A Few Times

11:57:22 PM PDT - Wed, May 16th 2012

Thanks for your reply. The system has 475 electrons. The input file looks like:

title "Au25 REL-ECP"

start au25_2

geometry units angstrom
AU 0.000000 0.000000 0.000000
AU 0.000000 0.000000 2.818446
.
.
.
.
AU -5.271687 -4.357227 -0.063401
AU -3.676463 -6.481648 -0.866147
end

basis "ao basis" PRINT REL
Au S

    30.1965370              0.0047330

     9.7259730             -0.3543820

Au S

     5.0804060              1.0000000

Au S

     1.7226570              1.0000000

Au S

     0.7264590              1.0000000

Au S

     0.0903540              1.0000000

Au S

     0.0221060              1.0000000

Au S

     0.0064150              1.0000000

Au P

    13.8382190              0.0361790

     5.1957870             -0.3283030

     1.7980450              0.6653880

     0.6661050              0.5526660

Au P

     0.1543360              1.0000000

Au P

     0.0340000              1.0000000

Au D

     6.3370010             -0.0441030

     1.4806970              0.4621150

Au D

     0.5283820              1.0000000

Au D

     0.1711170              1.0000000

Au D

     0.0455120              1.0000000

end

ecp
Au nelec 60
Au ul
2 1.000000000 0.000000000
Au S
2 13.205100000 426.709840000
2 6.602550000 35.938824000
Au P
2 10.452020000 261.161023000
2 5.226010000 26.626284000
Au D
2 7.851100000 124.756831000
2 3.925550000 15.772260000
Au F
2 4.789800000 30.568475000
2 2.394910000 5.183774000
end

dft

XC pbe96 pbe96

GRID xfine

TOLERANCES tight

DIRECT

INCORE

ITERATIONS 600

RODFT

MULT 2

MULLIKEN

end
task dft optimize

Forum Vet

2:31:28 PM PDT - Thu, May 17th 2012
rodft needs cgmin
Himadride, When you run RODFT, the cgmin solver is need. E.g. dft rodft cgmin end

Clicked A Few Times

1:21:52 AM PDT - Fri, May 18th 2012
Thanks for your reply. With the cgmin solver for restricted DFT, the problem is solved.

Clicked A Few Times

11:39:09 PM PDT - Thu, Oct 3rd 2013
Restarting Hessian Calculation
Dear All, Is there a way to restart Hessian calculation if the run has abnormally terminated after few iterations of NWChem CPHF module during an optimization followed by frequency calculation? Any suggestion would be of great help. Thanks in advance.

Forum Regular

2:19:26 PM PDT - Mon, Oct 7th 2013
Hi, As I posted this in your other message, the CPHF cannot be restarted. Best, -Niri niri.govind@pnl.gov

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