VMD-L Mailing List

From: Ashar Malik (asharjm_at_gmail.com)
Date: Wed Jul 01 2020 - 03:19:24 CDT

It prints N times because you start "vmd" N times.
If you want to use "multiple cores" -- you should start VMD only once ...
you can see that VMD in its (every) screen dump is listing that it's
identifying 24 CPUs.

Following this, if the contents of poly.tcl are capable of scaling to many
CPUs they will.
Additionally it will also depend on how this particular HPC node on which
your job is going to end up running is set up, and if it allows a program
to scale up.

On Wed, Jul 1, 2020 at 1:33 PM Adupa Vasista <adupavasista_at_gmail.com> wrote:

> Dear VMD users,
>
> I am running VMD on HPC using the command
>
> srun -N 5 vmd -dispdev text -e poly.tcl
>
> But when I execute it, the vmd message is printed N number of times, like
> the below.
>
>
>
> Info) VMD for LINUXAMD64, version 1.9.3 (November 30, 2016)
>> Info) http://www.ks.uiuc.edu/Research/vmd/
>> Info) Email questions and bug reports to vmd_at_ks.uiuc.edu
>> Info) Please include this reference in published work using VMD:
>> Info) Humphrey, W., Dalke, A. and Schulten, K., `VMD - Visual
>> Info) Molecular Dynamics', J. Molec. Graphics 1996, 14.1, 33-38.
>> Info) -------------------------------------------------------------
>> Info) Multithreading available, 24 CPUs detected.
>> Info) CPU features: SSE2 AVX AVX2 FMA
>> Info) VMD for LINUXAMD64, version 1.9.3 (November 30, 2016)
>> Info) http://www.ks.uiuc.edu/Research/vmd/
>> Info) Email questions and bug reports to vmd_at_ks.uiuc.edu
>> Info) Please include this reference in published work using VMD:
>> Info) Humphrey, W., Dalke, A. and Schulten, K., `VMD - Visual
>> Info) Molecular Dynamics', J. Molec. Graphics 1996, 14.1, 33-38.
>> Info) -------------------------------------------------------------
>> Info) Multithreading available, 24 CPUs detected.
>> Info) CPU features: SSE2 AVX AVX2 FMA
>> Info) Free system memory: 123GB (97%)
>> Info) Free system memory: 123GB (97%)
>> Info) No CUDA accelerator devices available.
>> Info) No CUDA accelerator devices available.
>> Info) VMD for LINUXAMD64, version 1.9.3 (November 30, 2016)
>> Info) http://www.ks.uiuc.edu/Research/vmd/
>> Info) Email questions and bug reports to vmd_at_ks.uiuc.edu
>> Info) Please include this reference in published work using VMD:
>> Info) Humphrey, W., Dalke, A. and Schulten, K., `VMD - Visual
>> Info) Molecular Dynamics', J. Molec. Graphics 1996, 14.1, 33-38.
>
>
> Any insights on why this happens.
>
> Thank you.
> 

-- 
Best,
/A