QwikMD QM Tut - FATAL ERROR: Error running command for QM forces calculation.

From: hgkrug1_at_gmail.com
Date: Mon Sep 05 2022 - 04:46:39 CDT

Dear All,

I changed the NAMD version on my PC to NAMD_3.0alpha13_Linux-x86_64-
multicore-CUDA-SingleNode

Then when I run the QM-minimization job from the command line I get a
different error: FATAL ERROR: QM forces are not compatible with CUDA
at this time

The log file is attached.

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

On Mon, 2022-09-05 at 07:58 +0200, hgkrug1_at_gmail.com wrote:
> 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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