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
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