Advice on choice of NAMD to install for CUDA/GPU support

Date: Mon Sep 12 2022 - 12:24:43 CDT

Dear All,

I have Ubuntu 22.04 LTS installed on a Desktop PC:
Dell Inc. Vostro 3670
Intel® Core™ i7-8700 CPU @3.20GHz × 12 processor
NVIDIA GeForce GT 1030/PCIe/SSE2 / NVIDIA Corporation GP108 GPU card
NVIDIA tools installed (version 11)
I am doing the Qwik QM/MM tutorial at

I get it to work using a non-Cuda version of NAMD [2.14 Linux-x86_64-
multicore (64-bit Intel/AMD single node)]

I have tried several versions of NAMD with CUDA support, but gets the
following error when I do the QM minimization step (p15/16 of the

"FATAL ERROR: QM forces are not compatible with CUDA at this time"

The log file for this is attached. Note I have used the files provided
by the tutorial for this calculation.

Any help will be much appreciated.

Best wishes
Gert Kruger

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