PME GPU/CUDA data framework.

[alexxy/gromacs.git] / src / gromacs / ewald / pme-load-balancing.cpp

diff --git a/src/gromacs/ewald/pme-load-balancing.cpp b/src/gromacs/ewald/pme-load-balancing.cpp
index d42337c1533f38c234e7cabdccc307d09b7e53e6..dc85a081cfd7b10b0047255cc5148e632c2da774 100644 (file)
--- a/src/gromacs/ewald/pme-load-balancing.cpp
+++ b/src/gromacs/ewald/pme-load-balancing.cpp
@@ -845,7 +845,14 @@ pme_load_balance(pme_load_balancing_t      *pme_lb,
 
     if (!pme_lb->bSepPMERanks)
     {
-        if (pme_lb->setup[pme_lb->cur].pmedata == nullptr)
+        /* FIXME:
+         * CPU PME keeps a list of allocated pmedata's, that's why pme_lb->setup[pme_lb->cur].pmedata is not always nullptr.
+         * GPU PME, however, currently needs the gmx_pme_reinit always called on load balancing
+         * (pme_gpu_reinit might be not sufficiently decoupled from gmx_pme_init).
+         * This can lead to a lot of reallocations for PME GPU.
+         * Would be nicer if the allocated grid list was hidden within a single pmedata structure.
+         */
+        if ((pme_lb->setup[pme_lb->cur].pmedata == nullptr) || pme_gpu_task_enabled(pme_lb->setup[pme_lb->cur].pmedata))
         {
             /* Generate a new PME data structure,
              * copying part of the old pointers.
@@ -914,7 +921,7 @@ void pme_loadbal_do(pme_load_balancing_t *pme_lb,
     int    n_prev;
     double cycles_prev;
 
-    assert(pme_lb != NULL);
+    assert(pme_lb != nullptr);
 
     if (!pme_lb->bActive)
     {