[gmx-users] GPU acceleration

יוכבד ybaime at gmail.com
Mon Jun 27 14:49:32 CEST 2016


Hi
I've recently installed GROMACS 5.1.2.
I ran the benchmarks files of rnase (rnase_dodec_vsites) on my machine
using 4GPUs and 32 CPU and I got the performances of ~330ns/day

Now I'm tring to run my system but I don't see any acceleration (a 500ps
nvt equilibration takes close to 2hr (6.7ns/day)- This was using 4 GPUs and
15 CPUs.

What am I missing here?

attached is my mdp file and the command used was
 gmx mdrun -v -deffnm nvt_New -nb gpu

Thanks
Yocheved


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