Sort all includes in src/gromacs

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

diff --git a/src/gromacs/mdlib/forcerec.c b/src/gromacs/mdlib/forcerec.c
index f2620a9de7cbad5c1b510c29ace00f13e9298b78..68edaad1c1d50322aa00e3fd33f83625bd8ba092 100644 (file)
--- a/src/gromacs/mdlib/forcerec.c
+++ b/src/gromacs/mdlib/forcerec.c
@@ -34,51 +34,51 @@
  * To help us fund GROMACS development, we humbly ask that you cite
  * the research papers on the package. Check out http://www.gromacs.org.
  */
+#include "gmxpre.h"
+
 #include "config.h"
 
 #include <assert.h>
 #include <math.h>
 #include <string.h>
 
-#include "typedefs.h"
-#include "types/commrec.h"
-#include "gromacs/math/vec.h"
-#include "gromacs/math/utilities.h"
-#include "macros.h"
-#include "macros.h"
+#include "gromacs/legacyheaders/copyrite.h"
+#include "gromacs/legacyheaders/coulomb.h"
+#include "gromacs/legacyheaders/domdec.h"
+#include "gromacs/legacyheaders/force.h"
+#include "gromacs/legacyheaders/gmx_detect_hardware.h"
+#include "gromacs/legacyheaders/gmx_omp_nthreads.h"
+#include "gromacs/legacyheaders/gpu_utils.h"
+#include "gromacs/legacyheaders/inputrec.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/md_logging.h"
+#include "gromacs/legacyheaders/md_support.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/nonbonded.h"
+#include "gromacs/legacyheaders/ns.h"
+#include "gromacs/legacyheaders/pmalloc_cuda.h"
+#include "gromacs/legacyheaders/qmmm.h"
+#include "gromacs/legacyheaders/tables.h"
+#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/legacyheaders/types/nbnxn_cuda_types_ext.h"
 #include "gromacs/math/units.h"
-#include "force.h"
-#include "tables.h"
-#include "nonbonded.h"
-#include "names.h"
-#include "network.h"
-#include "ns.h"
-#include "txtdump.h"
-#include "coulomb.h"
-#include "md_support.h"
-#include "md_logging.h"
-#include "domdec.h"
-#include "qmmm.h"
-#include "copyrite.h"
-#include "gromacs/topology/mtop_util.h"
-#include "nbnxn_simd.h"
-#include "nbnxn_search.h"
-#include "nbnxn_atomdata.h"
-#include "nbnxn_consts.h"
-#include "gmx_omp_nthreads.h"
-#include "gmx_detect_hardware.h"
-#include "inputrec.h"
-
+#include "gromacs/math/utilities.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/mdlib/nb_verlet.h"
+#include "gromacs/mdlib/nbnxn_atomdata.h"
+#include "gromacs/mdlib/nbnxn_consts.h"
+#include "gromacs/mdlib/nbnxn_search.h"
+#include "gromacs/mdlib/nbnxn_simd.h"
+#include "gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_data_mgmt.h"
 #include "gromacs/pbcutil/ishift.h"
 #include "gromacs/pbcutil/pbc.h"
+#include "gromacs/topology/mtop_util.h"
 #include "gromacs/utility/fatalerror.h"
 #include "gromacs/utility/smalloc.h"
 
-#include "types/nbnxn_cuda_types_ext.h"
-#include "gpu_utils.h"
-#include "nbnxn_cuda_data_mgmt.h"
-#include "pmalloc_cuda.h"
-
 t_forcerec *mk_forcerec(void)
 {
     t_forcerec *fr;
@@ -582,10 +582,6 @@ check_solvent(FILE  *                fp,
         bestsol = esolNO;
     }
 
-#ifdef DISABLE_WATER_NLIST
-    bestsol = esolNO;
-#endif
-
     fr->nWatMol = 0;
     for (mb = 0; mb < mtop->nmolblock; mb++)
     {
@@ -3321,3 +3317,44 @@ 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);
+        }
+    }
+}