I am getting an error during the Cholesky decomposition of the V-matrix step. I thought it was memory, but the program is crashing before utilizing the memory made available to it. I tested it on a smaller version of my system (24 atoms vs 240) and the program runs fine. When I scale it up, it crashes, which is why I thought it was memory. But I increased RAM to 5gb and 8 nodes, so now I am perplexed. Anyone have any suggestions?
Hi,
You can post the inp and out files of this calculation in the Orca forum, someone will probably be able to help you.
http://orcaforum.cec.mpg.de/
Thank you Eduardo. I did search through the forum, and didn't see a match to my problem. But, after more testing, removing the rijcosx piece seems to have done the trick. I think my larger model had linear dependency issue not a memory. I have it up and running now.
https://www.researchgate.net/deref/http%3A%2F%2Forcaforum.cec.mpg.de%2F
Thank you Khulood. I will be posting my files there tomorrow. What I thought I had fixed has now found a different place to crash.
Hi,
this is my input in Orca 5.0.2:
! RKS RI BP86 def2-TZVP Def2/J Def2-TZVP/C defgrid3 tightscf freq
% pal nprocs 20
end
*xyz 0 1
......
I faced with this error at the end of my output file:
ORCA finished by error termination in GTOInt
Calling Command: /home/user01/orca_installation_tar/orca_5_0_2_parallel/orca_gtoint Ag6-DAS-Ag6_D00003.int.tmp >Ag6-DAS-Ag6_D00003.lastint
At first I thought there is a problem with parallelization and openmpi.
But it was not the case.
then I checked files with .lastint suffix to find out what the error is;
Calculating RI/C V-Matrix + Cholesky decomp.... [file orca_tools/qcmat1.cpp, line 156]: Failed to write data of OrcaObject (wrote 509 items of 9872164)!
So, I searched about Cholesky decomposition and I had found that it is useful for numerical solutions. So I used freq keyword instead of numfreq . fortunately this time that worked correctly.
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