[gmx-users] Workstation choice

[Albert]

May I ask how many atoms in the system? Which forcefield did you use? 
And what's the time step?

regards


On 09/10/2018 09:14 PM, Olga Selyutina wrote:
>>
>> (500000 ts instead of 5000 ts, otherwise it's too fast)
>>
>>
>> That would be a factor of about 227!
>
> On an available machine (not used for simulations)
> self-compiled 2018.3, CUDA 9.1
> the similar result, factor is about 136:
>
> Working dir:  /home/user/dev/gromacs/gmxbench-3.0/d.poly-ch2
> Command line:
>    gmx mdrun -ntmpi 1 -nt 6
>
> Running on 1 node with total 6 cores, 6 logical cores, 1 compatible GPU
> Hardware detected:
>    CPU info:
>      Vendor: Intel
>      Brand:  Intel(R) Core(TM) i5-8600K CPU @ 3.60GHz
>
>    GPU info:
>      Number of GPUs detected: 1
>      #0: NVIDIA GeForce GTX 1050 Ti, compute cap.: 6.1, ECC:  no, stat:
> compatible
>
> On 1 MPI rank, each using 6 OpenMP threads
>
>                 Core t (s)   Wall t (s)        (%)
>         Time:       1102.853        183.809      600.0
>                   (ns/day)    (hour/ns)
> Performance:      235.027        0.102
> Finished mdrun on rank 0 Tue Sep 11 01:53:36 2018
>