Convert nbnxn_atomdata_t to C++

[alexxy/gromacs.git] / src / gromacs / mdlib / forcerec.cpp

diff --git a/src/gromacs/mdlib/forcerec.cpp b/src/gromacs/mdlib/forcerec.cpp
index 763aaaa6c10095c3d115844305e386e55dde5711..8255b7b0f8015b337e60bb367bda191c7438401b 100644 (file)
--- a/src/gromacs/mdlib/forcerec.cpp
+++ b/src/gromacs/mdlib/forcerec.cpp
@@ -2196,7 +2196,7 @@ static void init_nb_verlet(const gmx::MDLogger     &mdlog,
         enbnxninitcombrule = enbnxninitcombruleNONE;
     }
 
-    snew(nbv->nbat, 1);
+    nbv->nbat = new nbnxn_atomdata_t(nbv->bUseGPU ? gmx::PinningPolicy::PinnedIfSupported : gmx::PinningPolicy::CannotBePinned);
     int mimimumNumEnergyGroupNonbonded = ir->opts.ngener;
     if (ir->opts.ngener - ir->nwall == 1)
     {
@@ -2213,8 +2213,7 @@ static void init_nb_verlet(const gmx::MDLogger     &mdlog,
                         enbnxninitcombrule,
                         fr->ntype, fr->nbfp,
                         mimimumNumEnergyGroupNonbonded,
-                        bSimpleList ? gmx_omp_nthreads_get(emntNonbonded) : 1,
-                        nb_alloc, nb_free);
+                        bSimpleList ? gmx_omp_nthreads_get(emntNonbonded) : 1);
 
     if (nbv->bUseGPU)
     {