From owner-chemistry@ccl.net Sat Jul 1 11:14:00 2023 From: "Nikunj Kumar nkk749++gmail.com" To: CCL Subject: CCL: Error encountered in CASSCF calculations using ORCA 5.0.3 Message-Id: <-54951-230630010325-31259-APCmqzTmqhKWbLTFpsFP1w**server.ccl.net> X-Original-From: "Nikunj Kumar" 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 From owner-chemistry@ccl.net Sat Jul 1 21:40:01 2023 From: "Rishu Khurana ritssschhabra**gmail.com" To: CCL Subject: CCL: Error encountered in CASSCF calculations using ORCA 5.0.3 Message-Id: <-54952-230701213845-9674-RG4R9l9ct8ALjU4UEF3lQg]^[server.ccl.net> X-Original-From: Rishu Khurana Content-Type: multipart/alternative; boundary="000000000000cc0faf05ff771b66" Date: Sat, 1 Jul 2023 20:38:25 -0500 MIME-Version: 1.0 Sent to CCL by: Rishu Khurana [ritssschhabra**gmail.com] --000000000000cc0faf05ff771b66 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dear Nikunj You are specifying huge memory which I don=E2=80=99t 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=E2=80=99s 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 =3D -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 o= f > 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 > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > -- Best Regards Rishu Khurana --000000000000cc0faf05ff771b66 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Nikunj
You are specifying hug= e memory which I don=E2=80=99t think your machine has. Because %maxcore 200= 00 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 s= ystem, 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 an= d that should be equal to approx. 80% of your machine=E2=80=99s available m= emory.
Good luck with your calculations!=C2=A0
=
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=C2=A0 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=C2=A0 31:
=C2=A0 =C2=A0--- Inactive Energy E0 =3D -1900.47083503 Eh
CI-ITERATION=C2=A0 =C2=A00:
=C2=A0-1925.350637453=C2=A0 =C2=A00.049925438243 (=C2=A0 =C2=A0 0.04)
CI-ITERATION=C2=A0 =C2=A01:
=C2=A0-1925.365775831=C2=A0 =C2=A00.009246792272 (=C2=A0 =C2=A0 0.04)
CI-ITERATION=C2=A0 =C2=A02:
=C2=A0-1925.368170826=C2=A0 =C2=A00.000898901231 (=C2=A0 =C2=A0 0.04)
CI-ITERATION=C2=A0 =C2=A03:
=C2=A0-1925.368431601=C2=A0 =C2=A00.000092503709 (=C2=A0 =C2=A0 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, thu= s
causing
the job to be terminated. The first process to do so was:

=C2=A0 Process name: [[33264,1],33]
=C2=A0 Exit code:=C2=A0 =C2=A0 64
[file orca_tools/qcmsg.cpp, line 465]:
=C2=A0 .... aborting the run
-------------------------------------------------------------------------
I would greatly appreciate any assistance or guidance on how to address thi= s
error. To provide further context, I have included the relevant portion of =
the input file below:.
-------------------------------------------------------------------------

%pal
=C2=A0 =C2=A0nprocs 40
end
%maxcore 20000

%casscf nel 10
=C2=A0 =C2=A0 =C2=A0 =C2=A0 norb 10
=C2=A0 =C2=A0 =C2=A0 =C2=A0 mult 3
=C2=A0 =C2=A0 =C2=A0 =C2=A0 nroots 1
=C2=A0 =C2=A0 =C2=A0 =C2=A0 TrafoStep RI
=C2=A0 =C2=A0 =C2=A0 =C2=A0 maxiter 300
=C2=A0 =C2=A0 =C2=A0 =C2=A0 orbstep superci
=C2=A0 =C2=A0 =C2=A0 =C2=A0 switchstep diis
=C2=A0 =C2=A0 =C2=A0 =C2=A0 ci
=C2=A0 =C2=A0 =C2=A0 =C2=A0 NGuessMat 10000
=C2=A0 =C2=A0 =C2=A0 =C2=A0 maxiter 300
=C2=A0 =C2=A0 =C2=A0 =C2=A0 end
end



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-- <= br>
Best Regards
Rishu Khurana
--000000000000cc0faf05ff771b66--