Dear Huub,
Thank you again for your help. Now my job is running but I guess there is a last question to solve in order to get it converged. This is a problem dealing with bond cleavage process in Vitamin B12.
The problem is running smoothly but is always stopping when is close to convergence i.e. when Co-C bond is close to cleavage. The error is showed in MCSCF part of the ONIOM :
216432 -0.07639173 2 3 4 5 6 7 11 2 3 4 5 6 11
216437 -0.03228275 2 3 4 5 6 7 11 2 3 4 5 7 11
Number of sigma calls: 1
o<<<<< (aa): 0.24
o<<<<< (bb): 0.25
o<<<<< (ab): 0.26
o<<<<< (total) 0.75
o<<<<< (aa) ff 0.00
o<<<<< (aa) gop 0.00
o<<<<< (aa) dot 0.00
o<<<<< (ab) str 0.00
o<<<<< (ab) gath 0.00
o<<<<< (ab) dotab 0.00
o<<<<< (ab) scat 0.00
o<<<<< (ab) sync 0.00
o<<<<< Density 2.68
o<<<<< Density one 0.71
o<<<<< Density two 1.09
o<<<<< Density ab 0.88
o<<<<< Spin adapt 0.00
o<<<<< Symm adapt 0.00
o<<<<< (ab) max sync: 0.00
sym_movecs_adapt: no significant component? 1
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This error has not yet been assigned to a category
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For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
No section for this category
8:8:sym_movecs_adapt: no significant component?:: 1
(rank:8 hostname:compute-0-22.local pid:11228):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/armci.c:ARMCI_Error():208 cond:0
0:Terminate signal was sent, status=: 15
(rank:0 hostname:compute-0-21.local pid:24683):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/signaltrap.c:SigTermHandler():472 cond:0
I ask you a favor to give me the solution of how I can avoid this error.
Thank you very much in advance,
Tudor
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