Hi all,
Recently I was puzzled with the command pair_style hybrid using the CUDA package. When I set “pair_style hybrid buck/coul/long 12 lj/cut/coul/long 12 lj/charmm/coul/long 10 12 12” in my script, the simulation can go well except that the speed of the simulation was really slowly with the message of “You asked for a Verlet integration using cuda but selected a pair force which has not yet been ported to Cuda”, and slower than the CPU calculation method. When I set the command as “pair_style hybrid buck/coul/long/cuda 12 lj/cut/coul/long/cuda 12 lj/charmm/coul/long/cuda 10 12 12” and all the pair_coeffs with the end of “/cuda”, then I try to run the simulation. However, the program was stopped with the message of “CUDA Verletcuda :: setup : Upload data
section error （core dumped）”.
Did the command “pair_style hybrid” only be used in one single potential function system? I do really be puzzled with this problem. Do you have any suggestion about this problem? Thanks a lot.
I doubt that the USER-CUDA package works with pair_style hybrid.
There is nothing in the manual that indicates that it does,
e.g. the pair_style hybrid doc page.
Christian can comment.
Steve