From bosio at chalmers.se  Tue Nov  1 11:24:14 2022
From: bosio at chalmers.se (Noemi Bosio)
Date: Tue, 1 Nov 2022 10:24:14 +0000
Subject: [Chemicalphysicstheory] Theory meeting Friday 4th
Message-ID: <242EF2D8-E4AA-49A6-B68B-C8FD6B1EEDD7@chalmers.se>

Hej,

This Friday Henrik will give a talk about "Pt nanoparticles on CeO2(111) and CeO2(100): DFT and HRTEM".

You?re welcome to join!

Cheers,
Noemi
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From rassve at chalmers.se  Wed Nov  2 11:16:33 2022
From: rassve at chalmers.se (Rasmus Svensson)
Date: Wed, 2 Nov 2022 10:16:33 +0000
Subject: [Chemicalphysicstheory] Running Vasp on Vera2
Message-ID: <562fbd62da0a4209ac4d3167e84ec9b8@chalmers.se>

Hello,


VASP 5.4.4 with VTST-tools is compiled and working on Vera2 now. (No queue on the new nodes on vera2, yey!)


If you want to run on vera2 you can use the new skylake nodes, but then you also need to make a reservation for Rocky Linux 8(!).


Here is a small submit-script for vera2:


#!/usr/bin/env bash

#SBATCH -p vera

#SBATCH -A C3SE2022-1-13

#SBATCH -J run

#SBATCH --reservation=rocky8

#SBATCH -N 1

#SBATCH -n 32

#SBATCH -t 10:00:00

#SBATCH -o stdout

#SBATCH -e stderr


module purge


module load VASP/5.4.4.10112017-intel-2021a-vtst


#export NCORES=$(($SLURM_JOB_NUM_NODES*64))


#ulimit -s unlimited


mpirun vasp_std


Cheers,

Rasmus
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From joabro at chalmers.se  Mon Nov  7 13:16:46 2022
From: joabro at chalmers.se (Joakim Brorsson)
Date: Mon, 7 Nov 2022 12:16:46 +0000
Subject: [Chemicalphysicstheory] Problem with openssl encryption
Message-ID: <565E9C20-6E77-4F7B-ABBA-23634AADB790@chalmers.se>

Hi

I was wondering if anyone has any experience of openssl encryption that could possibly help me with a problem that I am facing. Specifically, I have recently updated the operating system on my Macbook and have since discovered that I can no longer decrypt a file that I have previously encrypted with openssl. Since I regularly encrypt and decrypt this file  my first thought that I might had made a mistake when writing the passcode for the last encryption, but that does not seem to be case since I cannot decrypt any of the versions found in my Time Machine backup.

Have any of you experienced something similar or have any idea about a possible solution. I have tried to look online but failed to find any helpful tips.

With regards

Joakim

From joabro at chalmers.se  Mon Nov  7 16:03:47 2022
From: joabro at chalmers.se (Joakim Brorsson)
Date: Mon, 7 Nov 2022 15:03:47 +0000
Subject: [Chemicalphysicstheory] Problem with openssl encryption
In-Reply-To: <5D072B49-FA62-4FF4-B2C6-023566157D9E@chalmers.se>
References: <5D072B49-FA62-4FF4-B2C6-023566157D9E@chalmers.se>
Message-ID: <F510F100-B658-43FD-9AEA-34F269E4DC7C@chalmers.se>

Hi Elizabeth

Thank you very much for the tip, I was able decrypt the file when specifying the method as ?-md md5?.

With regards

Joakim

> On 7 Nov 2022, at 15:35, Elisabeth Dietze <dietze at chalmers.se> wrote:
> 
> Hej Joakim,
> 
> I have not experienced something similar, but it could be that the new OSX uses a different version of openssl as standard which interprets the password differently. One can specify the method used with the -md command. 
> This tip comes from this suggestion: https://superuser.com/questions/1451101/openssl-encrypted-file-cannot-be-decrypted-by-others
> My OSX has the version: OpenSSL 1.1.1i  8 Dec 2020.
> 
> Elisabeth 
> 
> ?On 2022-11-07, 13:16, "Chemicalphysicstheory on behalf of Joakim Brorsson" <chemicalphysicstheory-bounces at lists.chalmers.se on behalf of joabro at chalmers.se> wrote:
> 
>    Hi
> 
>    I was wondering if anyone has any experience of openssl encryption that could possibly help me with a problem that I am facing. Specifically, I have recently updated the operating system on my Macbook and have since discovered that I can no longer decrypt a file that I have previously encrypted with openssl. Since I regularly encrypt and decrypt this file  my first thought that I might had made a mistake when writing the passcode for the last encryption, but that does not seem to be case since I cannot decrypt any of the versions found in my Time Machine backup.
> 
>    Have any of you experienced something similar or have any idea about a possible solution. I have tried to look online but failed to find any helpful tips.
> 
>    With regards
> 
>    Joakim
>    -- 
>    Chemicalphysicstheory mailing list
>    Chemicalphysicstheory at lists.chalmers.se
>    https://lists.chalmers.se/mailman/listinfo/chemicalphysicstheory
> 


From dietze at chalmers.se  Tue Nov  8 14:55:32 2022
From: dietze at chalmers.se (Elisabeth Dietze)
Date: Tue, 8 Nov 2022 13:55:32 +0000
Subject: [Chemicalphysicstheory] Nanoparticle and other cutting
Message-ID: <4E06A2E6-E24D-4DDB-97DF-F7D597E54E8E@chalmers.se>

Hej,

I stumbled over this Fortran program today: https://atomsk.univ-lille.fr/index.php
for crystal structures and cutting of shapes. To be honest, I could make a Pt ball within
a few minutes from downloading, so I am pretty impressed by it and if anyone looks
for something which ase is not able to do out of the box, that could be an option.

Elisabeth
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From bosio at chalmers.se  Wed Nov 16 09:51:18 2022
From: bosio at chalmers.se (Noemi Bosio)
Date: Wed, 16 Nov 2022 08:51:18 +0000
Subject: [Chemicalphysicstheory] Theory meeting Friday 18th
Message-ID: <05A28A47-F0BC-42A6-BE96-57414B539A7F@chalmers.se>

Hej,

This Friday Yingxin will give a presentation on ?Simulated IR spectrum and further analysis?.

You?re welcome to join!

Cheers,
Noemi
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From bosio at chalmers.se  Mon Nov 28 15:12:52 2022
From: bosio at chalmers.se (Noemi Bosio)
Date: Mon, 28 Nov 2022 14:12:52 +0000
Subject: [Chemicalphysicstheory] Theory meeting Friday 2nd
Message-ID: <GV1P193MB2135BD2417ED7D9B18E2A581FC139@GV1P193MB2135.EURP193.PROD.OUTLOOK.COM>

Hello everyone,

Shivangi this Friday will give a presentation on "Hydrothermal aging of Cu-CHA during Ammonia SCR reaction." for our theory meeting!

You're welcome to join.

Cheers,
Noemi

Get Outlook for Android<https://aka.ms/AAb9ysg>
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