CCL: Error encountered in CASSCF calculations using ORCA 5.0.3
- From: "Nikunj Kumar" <nkk749===gmail.com>
- Subject: CCL: Error encountered in CASSCF calculations using ORCA
5.0.3
- Date: Fri, 30 Jun 2023 01:03:24 -0400
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