[gmx-users] Workstation choice

[Benson Muite]

d.poly-ch2 from gmxbench-3.0.tar.gz available at:
http://www.gromacs.org/About_Gromacs/Benchmarks
6000 atoms
timestep 0.001
On 09/10/2018 11:37 PM, Albert wrote:
> 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
>>
>