Quote:Diegoagomezh Nov 5th 10:48 amHello..
Bert Thank you for your answer!!
I have partially solved my problem...
I was forgetting the "spherical nosegment" keywords (required for the correlation-consistent basis set) in the BASIS directive line.
Actually, I don't know why the calculations with the cc-pVDZ (for C,O and H) and 6-31G (for Ni atoms) finished successfully without the "spherical nosegment" statement. (perhaps because the 6-31g presence?).
Well...
After this correction and fixing the memory line according to Bert's comment, the
"ARMCI DASSERT fail. signaltrap.c:SigBusHandler():213 cond:0" Error apparently was solved.
However, now the calculation stop after the first SCF energy calculation when the RI-MP2 module starts. I get the error:
1:Segmentation Violation error, status=: 11
(rank:1 hostname:cl1n006 pid:3330):ARMCI DASSERT fail. signaltrap.c:SigSegvHandler():301 cond:0
Anna
In a trial I got the "Armci error 260 cond:0" and the problem was a wrong keyword in the BASIS directive, I wrote "nosegmented" (wrong) instead of "nosement" (right). Perhaps you problem is related with this.
Thanks again for any reply!..
Spherical nosegment should not be the issue. I would strongly recommend removing the nosegment keyword. There is no reason for using it (not required for the basis set) and it increases memory usage. I would have to see an input deck so that I could test it and provide you more input.
Bert
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