Dear all,
Hi, I am Changjun, recently, I am trying to add some code in runmd.fpp, which is part of PMEMD. It is used to modify the velocity of atoms to restrict them in one cylinder. The framework of the code is as following:
#ifdef CUDA
call gpu_download_vel(vel)
#endif
call velocity_modify(vel)
#ifdef CUDA
call gpu_upload_vel(vel)
#endif
All the work that modify the atom velocities are done in my subroutine " velocity_modify(vel) ". here vel(3,atm_cnt) saves the velocities. I insert the code just after the line " end if ! (reset_velocities)" . The compiling process is successful.
In the actual simulation, this code work perfectly in pmemd.MPI, but not work in pmemd.cuda. Could you please give me some instructions on it? Is there something I missing during the communication of velocities between CPU and GPU?
Thanks you!
Sincerely,
Changjun
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Sep 05 2011 - 19:30:04 PDT
