Dear all,
I have a question about linking LAMMPS with GPU.
Actually I followed the steps recommended in README file in lammps-16Mar18/lib/gpu. First I built the gpu library and then I used “make -f Makefile.mpi” and “make mpi” to build LAMMPS. However I was skeptical why not using Nvidia.Makefile ? What is the difference between using “Nvidia,Makefile” and “Makefile.mpi”?
Now, I am checking with “accelerate” example (one of the prepared examples of LAMMPS) to see if it is working correctly. Please note that only I see lmp_mpi in my LAMMPS /src directory and I do not have “lmp_gpu” at all! However, example called “accelerate” has been done with success and I saw that gpu was busy while running this example. Could you please help me if there anything wrong ??
My other question is about the list of required packages. I have this list of installed pakages:
GPU, KOKKOS, ASPHERE, MISC, MOLECULE, RIGID, KSPACE and user-colvar
Is there any other package which is necessary for common computational works in LAMMPS?
Thanks for your help.
Neda
Dear all,
I have a question about linking LAMMPS with GPU.
Actually I followed the steps recommended in README file in lammps-16Mar18/lib/gpu. First I built the gpu library and then I used "make -f Makefile.mpi" and "make mpi" to build LAMMPS. However I was skeptical why not using Nvidia.Makefile ? What is the difference between using "Nvidia,Makefile" and "Makefile.mpi"?
Nvidia.Makefile has common rules shared by multiple makefiles. it is
included by them via the "include" keyword in the respective specific
makefiles.
Now, I am checking with "accelerate" example (one of the prepared examples of LAMMPS) to see if it is working correctly. Please note that only I see lmp_mpi in my LAMMPS /src directory and I do not have "lmp_gpu" at all!
that is correct. the LAMMPS executable will always be called
lmp_<machine> with <machine> being determined by the makefile with the
settings you used for compiling.
However, example called "accelerate" has been done with success and I saw that gpu was busy while running this example. Could you please help me if there anything wrong ??
if it works, it must have been correct. 
My other question is about the list of required packages. I have this list of installed pakages:
GPU, KOKKOS, ASPHERE, MISC, MOLECULE, RIGID, KSPACE and user-colvar
Is there any other package which is necessary for common computational works in LAMMPS?
that is impossible to say. it all depends on what you plan to be doing.
axel.
Did you do make yes-gpu inside src?
Did you do make yes-gpu inside src?
obviously, yes. see the list below.
axel.