Hi,
We see in the manual that
The charge assignment and force interpolation
portions of PPPM can be run on the GPU. The
FFT portion, which requires MPI communication
between processors, runs on the CPU.
So, I expect that gpu can be used with the serial version of lammps. But that is not possible because gpu references some mpi libraries.
Can someone confirm that? Or there is a way to bypass that?
cd lib/gpu
make -f Makefile.linux
cd ../../src
make yes-gpu
make yes-rigid
make serial
…
fix_deform.o pair_comb3.o -lgpu -lmpi_stubs -lcudart -lcuda -o …/lmp_serial
…/…/lib/gpu/libgpu.a(lal_device.o): In function lmp_gpu_forces(double**, double**, double*, double**, double*, double&)': lal_device.cpp:(.text+0x29a): undefined reference to
ompi_mpi_comm_world’
…/…/lib/gpu/libgpu.a(lal_device.o): In function `LAMMPS_AL::Device<float, float>::estimate_gpu_overhead(int, double&, double&)’:
…
…
Regards,
Mahmood