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.
> 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 Jain
>> Steven G. Clarke Laboratory, PhD Candidate
>> Biochemistry and Molecular Biology Program
>> Department of Chemistry and Biochemistry
>> University of California, Los Angeles
> 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.