From owner-chemistry@ccl.net Thu Oct 30 12:05:01 2025 From: "Akhiljith Pradeep Kumar try.akhiljith!A!gmail.com" To: CCL Subject: CCL: ORCA 6.1 Segmentation Fault Message-Id: <-55420-251030015857-24197-YCwBaDNTD828zT9H2EJ4Kw{:}server.ccl.net> X-Original-From: "Akhiljith Pradeep Kumar" Date: Thu, 30 Oct 2025 01:58:53 -0400 Sent to CCL by: "Akhiljith Pradeep Kumar" [try.akhiljith%gmail.com] Currently, I am working on alkaline hydrolysis of Aspirin in the presence of Benzalkonium chloride in vacuum. Using ORCA 6.1, I am able to initiate the geometry optimization process but the software terribly crashes during NEB calculations repeatedly. I am repeatedly facing Segmentation fault(Signal 11), I tried allocating the cores as 6,8 with %maxcore varying between 1000 to 12000 MB (My current build has RAM capacity of 96 GB). I figured out that depending on the functional used in DFT , the computational cost increases. I was working using hybrid functional such as wB97M-V, then I conducted trial using PBEh-3c followed by usage of B3LYP. But the crashes persisted in all of them. Is there an ideal workflow or functional which can used as primary and would produce results repeatedly with decent computational speed and not compromising with the accuracy? From owner-chemistry@ccl.net Thu Oct 30 18:01:00 2025 From: "Marcel Swart marcel.swart+*+gmail.com" To: CCL Subject: CCL: ORCA 6.1 Segmentation Fault Message-Id: <-55421-251030142746-32555-+pBpOviovCDwtzSav6PwVg\a/server.ccl.net> X-Original-From: Marcel Swart Content-Transfer-Encoding: 7bit Content-Type: multipart/alternative; boundary=Apple-Mail-6CB4737C-D1BA-4CBA-9007-E3AD1E919146 Date: Thu, 30 Oct 2025 19:27:36 +0100 Mime-Version: 1.0 (1.0) Sent to CCL by: Marcel Swart [marcel.swart^gmail.com] --Apple-Mail-6CB4737C-D1BA-4CBA-9007-E3AD1E919146 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable How many cores do you run on? 
Which version of OpenMpi?
We typically use 4 cores and 4Gb/core.

MS

Prof. Marcel Sw= art
ICREA and Univ. Girona

www.marcelswart.eu
marcel.swart,+,icrea.cat

Disclaimer:
I compl= etely understand if you don't have time to work on this until=  normal business hours. I won't be expecting an imm= ediate response.



On 30 Oct 2025, at 18:44, Akhiljith Pradeep Kumar try.akhiljith= !A!gmail.com <owner-chemistry,+,ccl.net> wrote:

=EF=BB=BF
Sent to CCL by: "Akhiljith Pradeep Kumar" [try.akhiljith%gmail.com]<= br>Currently, I am working on alkaline hydrolysis of Aspirin in the pr= esence of
Benzalkonium chloride in vacuum. Using ORCA 6.1, I= am able to initiate the
geometry optimization process but t= he software terribly crashes during NEB
calculations repeat= edly. I am repeatedly facing Segmentation fault(Signal 11),
I tried allocating the cores as 6,8 with %maxcore varying between 1000 to <= /span>
12000 MB (My current build has RAM capacity of 96 GB). I fig= ured out that
depending on the functional used in DFT , the= computational cost increases. I
was working using hybrid f= unctional such as wB97M-V, then I conducted trial
using PBE= h-3c followed by usage of B3LYP. But the crashes persisted in all of =
them. Is there an ideal workflow or functional which can used as p= rimary and
would produce results repeatedly with decent com= putational speed and not
compromising with the accuracy?



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