CCL: Error encountered in CASSCF calculations using ORCA 5.0.3

[Rishu Khurana <ritssschhabra+/-gmail.com>]

Dear Nikunj
 You are specifying huge memory which I don’t think your machine has.
 Because %maxcore 20000 means approx. 20k memory per processor and you are
 giving 40 procs which means 40*20k memory which I doubt your machine has.
 Also as ddci is computationally highly expensive for even a medium sized
 system, I would suggest to reduce the number of procs to either 4 or maybe
 1 and increase the maxcore depending on how much memory you have in total
 and that should be equal to approx. 80% of your machine’s available
 memory.
 Good luck with your calculations!
 Best
 Rishu
 On Sat, Jul 1, 2023 at 11:42 AM Nikunj Kumar nkk749++gmail.com <
 owner-chemistry,ccl.net> wrote:
 >
 > Sent to CCL by: "Nikunj  Kumar" [nkk749.:.gmail.com]
 > Hello everyone,
 >
 > I am writing to seek assistance regarding an error encountered during a
 > CASSCF calculation using ORCA 5.0.3. While running the calculation, I
 > encountered a termination error within the macro-iteration process. The
 > job
 > was terminated, and the following message was displayed:
 >
 > MACRO-ITERATION  31:
 >    --- Inactive Energy E0 = -1900.47083503 Eh
 > CI-ITERATION   0:
 >  -1925.350637453   0.049925438243 (    0.04)
 > CI-ITERATION   1:
 >  -1925.365775831   0.009246792272 (    0.04)
 > CI-ITERATION   2:
 >  -1925.368170826   0.000898901231 (    0.04)
 > CI-ITERATION   3:
 >  -1925.368431601   0.000092503709 (    0.03)
 > Failed to update matrix
 >
 > ORCA finished by error termination in CASSCF
 > mpirun detected that one or more processes exited with non-zero status,
 > thus
 > causing
 > the job to be terminated. The first process to do so was:
 >
 >   Process name: [[33264,1],33]
 >   Exit code:    64
 > [file orca_tools/qcmsg.cpp, line 465]:
 >   .... aborting the run
 > -------------------------------------------------------------------------
 >
 > I would greatly appreciate any assistance or guidance on how to address
 > this
 > error. To provide further context, I have included the relevant portion of
 > the input file below:.
 > -------------------------------------------------------------------------
 >
 >
 > %pal
 >    nprocs 40
 > end
 > %maxcore 20000
 >
 > %casscf nel 10
 >         norb 10
 >         mult 3
 >         nroots 1
 >         TrafoStep RI
 >         maxiter 300
 >         orbstep superci
 >         switchstep diis
 >         ci
 >         NGuessMat 10000
 >         maxiter 300
 >         end
 > end
 >
 >
 >
 > -= This is automatically added to each message by the mailing script =->
 >
 > --
 Best Regards
 Rishu Khurana