Re: CUDA acceleration on Windows 10 doesn't work

From: Sunny (
Date: Tue Jun 25 2019 - 02:06:25 CDT

Dear Bryan
Thanks for the kind reply, Unfortunately I don't have access to a setup
which I own right now but I will keep your advice in my mind regarding
using Linux. But the question is why the windows version that the NAMD
developers put on the website is faulty (if I am even right about being
faulty, I think I need to setup the OS in some special way maybe)? I
appreciate their hard work to deliver this great software to community but
I think they should take responsibility and at least answer a solution to
the problem.
Huge thanks for the response

On Tue, Jun 25, 2019 at 2:36 AM Bryan Roessler <>

> Hi Sunny,
> I briefly ran your simulation setup on my dual-Xeon rig with a couple of
> GTX GPUs running Fedora 30 and attached the output.
> So I am assuming that this is a Windows-specific issue?
> If so, I would recommend to all of you that you check your Windows
> Defender settings to exclude the namd2 binary and your simulation
> directories. And to be quite succinct, perform your simulations on a Linux
> OS so you don't have Windows "features" mucking with your production work.
> Cheers,
> Bryan
> On Sat, Jun 22, 2019 at 10:44 PM Sunny <
>> wrote:
>> Dear Maximilian
>> I have the same issue as mentioned in previous listings, "*FATAL ERROR:
>> High global CUDA exclusion count!*
>> <>"
>> but no one answered. the slow performance is due to a unknown reason which
>> the system collapse under its own force to a very small and unnatural
>> arrangement abruptly after the energy minimization step. this will increase
>> the neighbor list and force computations and hence the slow performance.
>> you can check this by getting dcd output from the simulation every single
>> frame and watch the evolution of the system. for me it happens in a couple
>> of hundred to thousands steps. I reached out the listing to ask for any one
>> with experience on the matter with no response yet. I hope someone can help
>> both of us on this. all of the files required for my simulation are put in
>> the link below:
>> bests regards
>> Sunny
>> On Thu, Jun 20, 2019 at 12:14 PM Maximilian Ebert <>
>> wrote:
>>> HI there,
>>> The CUDA acceleration on our Windows 10 desktop computer seems not to
>>> work. The NVIDIA P5000 GPU idles around 1-5% for small or large systems. We
>>> have a Linux equivalent with a P4000 and all appears to work fine. I
>>> attached the GPU stdout from windows for 1 CPU + 1 GPU and 4 CPUs + 1 GPU.
>>> Both run slow. Any idea what is going on?
>>> Thanks,
>>> Max
>>> --
>>> Chemical Computing Group | <> |
>>> 910-1010 Sherbrooke W., Montreal QC H3A 2R7, Canada | +1 514 393 1055
>>> Manage Communications:
>>> <>

This archive was generated by hypermail 2.1.6 : Tue Dec 31 2019 - 23:20:50 CST