[gmx-users] GPU+Energy Groups

Neda Rafiee nerafiee at ipm.ir
Fri Jul 6 10:54:32 CEST 2018

Dear GMX-Users,
I am going to use GPU acceleration for my simulations but since I have some energy tables for LJ interactions, and I am using cut-off scheme=group instead of Verlet, I receive these notes:

"NOTE: GPU(s) found, but the current simulation can not use GPUs
      To use a GPU, set the mdp option: cutoff-scheme = Verlet
Multiple energy groups is not implemented for GPUs, falling back to the CPU. For better performance, run on the GPU without energy groups and then do gmx mdrun -rerun option on the trajectory with an energy group .tpr file.
Using 1 MPI process"

Is it reasonable to do my simulations using GPU and rerun it using energy-groups? How will those non-bonded interaction tables be taken into account in my first simulations with GPU?
Thanks in advance.

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