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

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:

Best wishes
Gert Kruger

Any kind help will be much appreciated!

On Sun, 2022-09-04 at 08:16 +0200, wrote:
> Dear All,
> I am doing the Qwik QM/MM tutorial at
> 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 (
> ) 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 -

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