[gmx-users] FEP calculations on multiple nodes

[Nikhil Maroli]

Okay, you might need to consider

gmx mdrun -v -ntmpi XX -ntomp XX -deffnm XXXX  -gpu_id XXX



http://manual.gromacs.org/documentation/5.1/user-guide/mdrun-performance.html

http://www.gromacs.org/Documentation/Errors#There_is_no_domain_decomposition_for_n_nodes_that_is_compatible_with_the_given_box_and_a_minimum_cell_size_of_x_nm