miniMD
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Mantevo
MiniMD Molecular Dynamics Mini-App
MPI_Send should have been MPI_Sendrecv. The MPI_Send arguments don't match and won't even compile.
change inclusion of omp.h in offload.h and thermo.h to openmp.h add include guards to openmp.h stub functions add omp_get_num_teams, omp_get_team_num, and omp_is_initial_device functions to stubs to ensure compilation
I am Andreas Triantafyllos from Huawei and I would like to ask for some clarification about the evaluation of a simulation. I was wondering if there are specific references that...
Hello, I'd like to report two errors that I observed when running the MPI + Kokkos version of MiniMD (`miniMD/kokkos`). The first error is the T and P values showing...
Hi all, I'm trying to test our Score-P Kokkos prototype against a variety of mini-apps, including MiniMD, and my first step was to try to get an uninstrumented build of...
We have discovered the number of particles in MiniMD is stored in a 32 bit integer: 4nxny*nz. This makes it difficult to set up larger problem sizes. Do you have...
Hi there ,,, It may there is an issue with the ForceLJ::compute_fullneigh function in computing on the following lines f[i*PAD+0]+=fix f[i*PAD+1]+=fiy f[i*PAD+2]+=fiz they are should be protected similarly to half...
Intel and IBM compilers want parentheses around the unrolling factor, while OpenCL and NVIDIA do not. It's pretty easy to handle this along the lines of https://github.com/jeffhammond/nwchem-tce-triples-kernels/blob/master/src/pragma_vendor.h. If you want...