From NWChem
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| 2:14:17 PM PDT - Wed, May 16th 2012 |
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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
------------------------------------------------------------------------
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current input line :
0:
------------------------------------------------------------------------
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There is an error in the input file
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Edited On 11:57:02 PM PDT - Wed, May 16th 2012 by Himadride
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Regular
Threads 1
Posts 271
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| 4:24:46 PM PDT - Wed, May 16th 2012 |
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Please send the input file
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Himadride,
Could you please post your input file?
Thanks, Edo
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| 11:57:22 PM PDT - Wed, May 16th 2012 |
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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
.
.
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.
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
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Edited On 12:15:48 AM PDT - Thu, May 17th 2012 by Himadride
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| 2:31:28 PM PDT - Thu, May 17th 2012 |
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rodft needs cgmin
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Himadride,
When you run RODFT, the cgmin solver is need. E.g.
dft
rodft
cgmin
end
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| 1:21:52 AM PDT - Fri, May 18th 2012 |
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| Thanks for your reply. With the cgmin solver for restricted DFT, the problem is solved.
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