VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Wed Mar 08 2017 - 15:26:21 CST

On Wed, Mar 8, 2017 at 3:48 PM, Kanishk Jain <kjain_at_ucla.edu> wrote:

> I double checked and noticed there was indeed an initial error which may
> explain why I'm not able to connect to NAMD:
>
> Reason: FATAL ERROR: CUDA error cudaGetDeviceCount(&deviceCount) in file
> src/DeviceCUDA.C, function initialize
>
> on Pe 3 (Kanishks-iMac.local): CUDA driver version is insufficient for
> CUDA runtime version
>
> Does this mean that my GPU (NVIDIA GeForce GT 750M 1024 MB) isn't good
> enough? I updated the NVIDIA web drivers as well, but still nothing.
>
> I've used the non-CUDA version of NAMD (NAMD_2.12_MacOSX-x86_64-multicore)
> succesfully, but I was hoping that the CUDA version would allow me to
> utilize my GPU and make the MD calcs much faster.
>

​i cannot comment on the driver issue, but i suggest you carefully study
the NAMD release notes which should reference GPU compatibility.

​also, ​you seem to have quite inflated expectations about how much speedup
you can get from your ​GPU. your GPU appears to be a laptop model with a
limited number of CUDA cores. it also will have a lower clock and heat
budget than high-end desktop models. so i would be surprised, if you get
more than 20% of the CUDA performance of a high-end desktop or server GPU.
if you are also going to share the GPU across multiple CPUs, there is not
much speedup left.

​axel.​

> -Kanishk
>
> On Tue, Mar 7, 2017 at 3:08 PM, Kanishk Jain <kjain_at_ucla.edu> wrote:
>
>> Hello all,
>>
>> I'm an MD novice, starting out on QwikMD. I'm using a mac with the
>> following versions of VMD and NAMD, respectively: vmd193macx86nocuda
>> and NAMD_2.12_MacOSX-x86_64-multicore-CUDA.
>>
>> My problem is that when I try to start a simulation, I keep getting the
>> following error:
>>
>> ERROR) Error connecting to localhost on port 3000
>>
>> I've seen a similar question to mine as it applies to Linux machines, but
>> as I'm a novice, I'm not quite sure how to implement the solutions
>> mentioned in those threads to my situation. Any help would be appreciated!
>>
>> -Kanishk
>>
>> --
>> Sincerely,
>> Kanishk Jain
>> Steven G. Clarke Laboratory, PhD Candidate
>> Biochemistry and Molecular Biology Program
>> Department of Chemistry and Biochemistry
>> University of California, Los Angeles
>>
>
>
>
> --
> Sincerely,
> Kanishk Jain
> Steven G. Clarke Laboratory, PhD Candidate
> Biochemistry and Molecular Biology Program
> Department of Chemistry and Biochemistry
> University of California, Los Angeles
> 

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.