8000 MPI GPU compilation fails · Issue #8 · LLNL/USER-EPH · GitHub
[go: up one dir, main page]
More Web Proxy on the site http://driver.im/
Skip to content

MPI GPU compilation fails #8

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom
Open
Mulgish opened this issue Feb 12, 2025 · 4 comments
Open

MPI GPU compilation fails #8

Mulgish opened this issue Feb 12, 2025 · 4 comments

Comments

@Mulgish
Copy link
Mulgish commented Feb 12, 2025

I am trying to follow the steps for compiling this add-on for CUDA and it looks like it does not compile due to missing enums.

Is CUDA implementation complete at all?

I am getting below error after running make -j mpi_gpu:

Compiling LAMMPS for machine mpi_gpu
make[1]: Entering directory '/home/docker/lammps/src/Obj_mpi_gpu'
make[1]: Leaving directory '/home/docker/lammps/src/Obj_mpi_gpu'
make[1]: Entering directory '/home/docker/lammps/src/Obj_mpi_gpu'
mpicxx -g -O3 -std=c++11 -DFIX_EPH_GPU  -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64   -DLMP_GPU  -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1      -c ../fix_eph_gpu.cpp
../fix_eph_gpu.cpp: In member function ‘virtual void LAMMPS_NS::FixEPHGPU::post_force(int)’:
../fix_eph_gpu.cpp:137:23: error: ‘XIX’ is not a member of ‘LAMMPS_NS::FixEPH::FixState’; did you mean ‘XI’?
  137 |     state = FixState::XIX;
      |                       ^~~
      |                       XI
../fix_eph_gpu.cpp:138:11: error: ‘class LAMMPS_NS::Comm’ has no member named ‘forward_comm_fix’; did you mean ‘forward_comm’?
  138 |     comm->forward_comm_fix(this);
      |           ^~~~~~~~~~~~~~~~
      |           forward_comm
../fix_eph_gpu.cpp:139:23: error: ‘XIY’ is not a member of ‘LAMMPS_NS::FixEPH::FixState’; did you mean ‘XI’?
  139 |     state = FixState::XIY;
      |                       ^~~
      |                       XI
../fix_eph_gpu.cpp:140:11: error: ‘class LAMMPS_NS::Comm’ has no member named ‘forward_comm_fix’; did you mean ‘forward_comm’?
  140 |     comm->forward_comm_fix(this);
      |           ^~~~~~~~~~~~~~~~
      |           forward_comm
../fix_eph_gpu.cpp:141:23: error: ‘XIZ’ is not a member of ‘LAMMPS_NS::FixEPH::FixState’; did you mean ‘XI’?
  141 |     state = FixState::XIZ;
      |                       ^~~
      |                       XI
../fix_eph_gpu.cpp:142:11: error: ‘class LAMMPS_NS::Comm’ has no member named ‘forward_comm_fix’; did you mean ‘forward_comm’?
  142 |     comm->forward_comm_fix(this);
      |           ^~~~~~~~~~~~~~~~
      |           forward_comm
../fix_eph_gpu.cpp:153:9: error: ‘class LAMMPS_NS::Comm’ has no member named ‘forward_comm_fix’; did you mean ‘forward_comm’?
  153 |   comm->forward_comm_fix(this);
      |         ^~~~~~~~~~~~~~~~
      |         forward_comm
../fix_eph_gpu.cpp: In member function ‘void LAMMPS_NS::FixEPHGPU::force_prl()’:
../fix_eph_gpu.cpp:227:21: error: ‘WX’ is not a member of ‘LAMMPS_NS::FixEPH::FixState’; did you mean ‘WI’?
  227 |   state = FixState::WX;
      |                     ^~
      |                     WI
../fix_eph_gpu.cpp:228:9: error: ‘class LAMMPS_NS::Comm’ has no member named ‘forward_comm_fix’; did you mean ‘forward_comm’?
  228 |   comm->forward_comm_fix(this);
      |         ^~~~~~~~~~~~~~~~
      |         forward_comm
../fix_eph_gpu.cpp:229:21: error: ‘WY’ is not a member of ‘LAMMPS_NS::FixEPH::FixState’; did you mean ‘WI’?
  229 |   state = FixState::WY;
      |                     ^~
      |                     WI
../fix_eph_gpu.cpp:230:9: error: ‘class LAMMPS_NS::Comm’ has no member named ‘forward_comm_fix’; did you mean ‘forward_comm’?
  230 |   comm->forward_comm_fix(this);
      |         ^~~~~~~~~~~~~~~~
      |         forward_comm
../fix_eph_gpu.cpp:231:21: error: ‘WZ’ is not a member of ‘LAMMPS_NS::FixEPH::FixState’; did you mean ‘WI’?
  231 |   state = FixState::WZ;
      |                     ^~
      |                     WI
../fix_eph_gpu.cpp:232:9: error: ‘class LAMMPS_NS::Comm’ has no member named ‘forward_comm_fix’; did you mean ‘forward_comm’?
  232 |   comm->forward_comm_fix(this);
      |         ^~~~~~~~~~~~~~~~
      |         forward_comm
make[1]: *** [Makefile:125: fix_eph_gpu.o] Error 1
@artuuuro
Copy link
Collaborator

I know what the issue is and it should be quite easily fixable. I changed the logic a bit in the cpu only code and did not verify that gpu is not affected. I will try to solve this as soon as possible.

@Ruoyan0103
Copy link

Hi, I encountered the same issue.

@artuuuro
Copy link
Collaborator
artuuuro commented May 8, 2025

It would be much more useful if somebody would contribute a KOKKOS version of the fix EPH (rebranding in progress). The approach I took is discouraged by the LAMMPS developers and with KOKKOS it would be possible to target other platforms as well (I doubt it would be as performant as writing native code).

@Mulgish
Copy link
Author
Mulgish commented May 8, 2025

I think it is still useful to fix the compilation error in the GPU code.
This code can then be reused in KOKKOS as a next step.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
3 participants
@artuuuro @Mulgish @Ruoyan0103
0