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. Neda -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.