From: hgkrug1_at_gmail.com
Date: Mon Sep 05 2022 - 00:58:26 CDT
Dear All,
I have a Dell Inc. Vostro 3670 with a Intel® Core™ i7-8700 CPU @
3.20GHz × 12 processor and a NVIDIA GeForce GT 1030/PCIe/SSE2 / NVIDIA
Corporation GP108 GPU card.
I have Ubuntu 22.04 LTS installed. For NAMD I have used the binary
version NAMD_Git-2022-07-21_Linux-x86_64-multicore.tar.gz.
When I perform a commandline QM minimization from the provided tutorial
files, I get the same error.
2 other people had the same/similar issue:
https://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2020-2021/0199.html
https://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2020-2021/0583.html
Best wishes
Gert Kruger
Any kind help will be much appreciated!
On Sun, 2022-09-04 at 08:16 +0200, hgkrug1_at_gmail.com wrote:
> Dear All,
>
> I am doing the Qwik QM/MM tutorial at
> https://www.ks.uiuc.edu/Research/qmmm/Tutorial/Tutorial.pdf
>
> Everything worked well until the first QM minimization step (page
> 15/16).
>
> I get an Error: FATAL ERROR: Error running command for QM forces
> calculation (error log file - qm.log in th main directory).
>
> I see this problem was reported before (
> https://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2020-2021/0237.html
> ) and there was an error with the QM PDB file. I don't see the same
> issue with my QM PDB file?
>
> The tar files that were created so far can be found at this link -
> https://urldefense.com/v3/__https://stuukznac-my.sharepoint.com/:f:/g/personal/kruger_ukzn_ac_za/EgII-IBVb9BKju9lBt5zD7cBHxsxl5jf2DEtssZJRwqyCw?e=yDpXal__;!!DZ3fjg!-7f-wGbhTVNBcexYtmYC_fItKklb6MpnGNxk0LrVZqAswOkRgu_CbcAul_R4j-FxUCsYM87-YBwOBsot$
>
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