CCL: DLPNO-CCSDT job finished by error termination in MDCI
- From: Nikunj Kumar <nkk749++gmail.com>
- Subject: CCL: DLPNO-CCSDT job finished by error termination in
MDCI
- Date: Thu, 2 Mar 2023 09:48:34 +0530
Thank you Bradley and Tobias for your prompt response.
Sorry, I forgot to add the input file keywords in my previous message.
Below are the input file keywords that I am using for my system:
!UKS DLPNO-CCSD(T) B3LYP def2-TZVPP RIJCOSX def2/J def2-TZVPP/C TightSCF
uno uco
%pal nprocs 12 end
%maxcore 18000
%scf
maxiter 1000
Guess MoRead
MOInp "5_i1_bs_tzvpp.gbw"
DIISMaxEq 10
DirectResetFreq 20
end
%mdci
randomize false
localize 1
LocMet PM
LocTol 1e-6
LocTolRel 1e-8
LocMaxIter 200
end
My calculations get through the localization but as soon as it reaches the
coupled cluster iterations they get terminated by an error in MDCI.
On Thu, 2 Mar 2023 at 01:53, Welch, Bradley welchbr2]*[msu.edu <
owner-chemistry!A!ccl.net> wrote:
>
> Sent to CCL by: "Welch, Bradley" [welchbr2~!~msu.edu]
> Without any output I have to ask some generic questions.
>
> How much memory per cpu have you assigned in your input file?
>
> Does your computation get through the localization and mp2
> transformations? Have you reached the ccsd iterations? Did the computation
> crash at the (T) portion?
>
> Bradley Welch
>
>
>
> > On Mar 1, 2023, at 10:26 AM, Nikunj Kumar nkk749**gmail.com
> <owner-chemistry .. ccl.net> wrote:
> >
> >
> > Sent to CCL by: "Nikunj Kumar" [nkk749++gmail.com]
> > Hello everyone,
> >
> > I am trying to do single point calculation using DLPNO-CCSDT in ORCA
> 5.0.3. My
> > job runs for a while and it get terminated by itself showing the
> following
> > error:
> > ORCA finished by error termination in MDCI
> > Calling Command: mpirun -np 12 --mca opal_common_ucx_opal_mem_hooks
> >
> >
> > My system consist of 37 atoms/
> > Can someone please help me on how to deal with this error.>
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> > Job:
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--
Nikunj Kumar
Research Scholar
Chemistry Department
IIT Roorkee