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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