[gmx-users] Workstation choice

[Olga Selyutina]

>
>
> (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

-- 
Best regards, Olga Selyutina