From: hgkrug1_at_gmail.com
Date: Tue Aug 30 2022 - 08:40:25 CDT
Dear All,
Apologies, I found a solution from the sowtware download page:
"If you wish to run multi-copy algorithms, such as replica-exchange MD,
you should try the "netlrts" builds, such as Linux-x86_64-netlrts or
Linux-x86_64-netlrts-smp-CUDA."
I installed the binary version of Linux-x86_64-netlrts-smp-CUDA and it
works nice.
Best wishes
Gert Kruger
On Tue, 2022-08-30 at 12:47 +0200, hgkrug1_at_gmail.com wrote:
> Dear All,
>
> I am new to NAMD and I am doing the introduction tutorials from
> https://www.ks.uiuc.edu/Training/Tutorials/namd/namd-tutorial-unix.pdf
>
> I get this error for Point 1.4.2 Run your Simulation op page 24
> (section 1-2-sphere):
>
> $ namd2 ubq_ws_eq.conf > ubq_ws_eq.log &
>
> $ ls
> example-output rmsd.tcl ubq_ws_eq.conf ubq_ws_eq.log
> ubq_ws_eq.log_old
> [1]+ Segmentation fault (core dumped) /home/gert/NAMD_Git-2022-
> 07-21_Linux-x86_64-multicore-CUDA/namd2 +p12 ubq_ws_eq.conf >
> ubq_ws_eq.log
>
> Interestingly, the job for section 1-3-box (point 1.5.2
> Run your Simulation on page 28) works well.
>
> I attach both log files as a tar file.
>
> From a search on namd-l it seems the numberof cores could be a
> problem.
> I tried 6 (same problem). 12 cores worked for section 1-3-box.
>
> 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-CUDA.
>
> Any advice will be much appreciated.
> Thanks!
> Gert Kruger
>
>
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