Move some verlet headers to mdlib

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

diff --git a/src/gromacs/mdlib/forcerec.c b/src/gromacs/mdlib/forcerec.c
index f2620a9de7cbad5c1b510c29ace00f13e9298b78..031d517886fb4e13738ce3747305113fab85968b 100644 (file)
--- a/src/gromacs/mdlib/forcerec.c
+++ b/src/gromacs/mdlib/forcerec.c
@@ -76,8 +76,9 @@
 
 #include "types/nbnxn_cuda_types_ext.h"
 #include "gpu_utils.h"
-#include "nbnxn_cuda_data_mgmt.h"
+#include "gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_data_mgmt.h"
 #include "pmalloc_cuda.h"
+#include "nb_verlet.h"
 
 t_forcerec *mk_forcerec(void)
 {
@@ -3321,3 +3322,44 @@ void forcerec_set_excl_load(t_forcerec           *fr,
         fr->excl_load[t] = i;
     }
 }
+
+/* Frees GPU memory and destroys the CUDA context.
+ *
+ * Note that this function needs to be called even if GPUs are not used
+ * in this run because the PME ranks have no knowledge of whether GPUs
+ * are used or not, but all ranks need to enter the barrier below.
+ */
+void free_gpu_resources(const t_forcerec *fr,
+                        const t_commrec  *cr)
+{
+    gmx_bool bIsPPrankUsingGPU;
+    char     gpu_err_str[STRLEN];
+
+    bIsPPrankUsingGPU = (cr->duty & DUTY_PP) && fr && fr->nbv && fr->nbv->bUseGPU;
+
+    if (bIsPPrankUsingGPU)
+    {
+        /* free nbnxn data in GPU memory */
+        nbnxn_cuda_free(fr->nbv->cu_nbv);
+
+        /* With tMPI we need to wait for all ranks to finish deallocation before
+         * destroying the context in free_gpu() as some ranks may be sharing
+         * GPU and context.
+         * Note: as only PP ranks need to free GPU resources, so it is safe to
+         * not call the barrier on PME ranks.
+         */
+#ifdef GMX_THREAD_MPI
+        if (PAR(cr))
+        {
+            gmx_barrier(cr);
+        }
+#endif  /* GMX_THREAD_MPI */
+
+        /* uninitialize GPU (by destroying the context) */
+        if (!free_gpu(gpu_err_str))
+        {
+            gmx_warning("On rank %d failed to free GPU #%d: %s",
+                        cr->nodeid, get_current_gpu_device_id(), gpu_err_str);
+        }
+    }
+}