VMD-L Mailing List

From: hgkrug1_at_gmail.com
Date: Tue Sep 06 2022 - 10:30:58 CDT

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 - there was an error with the QM PDB file. I don't see the same issue
with my QM PDB file?

https://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2020-2021/0199.html - no
solution?

https://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2020-2021/0583.html - no
solution?

A tar file with setup and run files the 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!_ZivosgebcTmU3pdI0LgRSH5Up6JnXvUUmyC2b8f64rB_CwvkWuQYmchjELk7NYO6DiA_lcwfbqvdpou$

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.

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 (using the
"Minimization.conf" file) from the provided tutorial files, I get the
same error.

I changed the NAMD version on my PC to NAMD_3.0alpha13_Linux-x86_64-
multicore-CUDA-SingleNode and ran the QM-minimization job from the
command line again. This gives a different error: FATAL ERROR: QM
forces are not compatible with CUDA at this time

The log file is attached (for the last run).

Any kind help will be much appreciated!
Bets wishes
Gert Kruger