🐛 Fixed aforementioned correctness issue by deleting a superflous cudaMemcpy in computeForce() that was overwriting correct data with incorrect data

2022-07-05 00:54:11 +02:00
parent 4f0403d3ea
commit 71798f5ec5
3 changed files with 4 additions and 6 deletions
--- a/src/main.c
+++ b/src/main.c
@@ -363,6 +363,7 @@ int main(int argc, char** argv)
        cuda_final_integrate(doReneighbour, &param, &atom, &c_atom, num_threads_per_block);

        if(!((n + 1) % param.nstat) && (n+1) < param.ntimes) {
+	    checkCUDAError("computeThermo atom->x memcpy back", cudaMemcpy(atom.x, c_atom.x, atom.Nmax * sizeof(MD_FLOAT) * 3, cudaMemcpyDeviceToHost) );
            computeThermo(n + 1, &param, &atom);
        }