Fixed an correctness issue by conservatively copying over data from and to the GPU

2022-07-05 00:33:12 +02:00
parent fa86e44f90
commit 4f0403d3ea
1 changed files with 1 additions and 0 deletions
--- a/src/pbc.cu
+++ b/src/pbc.cu
@@ -131,6 +131,7 @@ void updatePbc_cuda(Atom *atom, Parameter *param, Atom *c_atom, bool doReneighbo
     *                                                          MD_FLOAT xprd, MD_FLOAT yprd, MD_FLOAT zprd)
     * */
    computePbcUpdate<<<num_blocks, num_threads_per_block>>>(*c_atom, c_PBCx, c_PBCy, c_PBCz, xprd, yprd, zprd);
+    checkCUDAError( "updatePbc atom->x memcpy back", cudaMemcpy(atom->x, c_atom->x, atom->Nmax * sizeof(MD_FLOAT) * 3, cudaMemcpyDeviceToHost) );
 }

 /* relocate atoms that have left domain according