Merge release-2021 into master

[alexxy/gromacs.git] / src / gromacs / ewald / pme.cpp

diff --git a/src/gromacs/ewald/pme.cpp b/src/gromacs/ewald/pme.cpp
index ba72fb1a9ef446381d56ccd8fceeec818c9faf8d..e2c87459a0589403888d57fdfead803bbabb869f 100644 (file)
--- a/src/gromacs/ewald/pme.cpp
+++ b/src/gromacs/ewald/pme.cpp
@@ -127,6 +127,9 @@
 #include "pme_spline_work.h"
 #include "pme_spread.h"
 
+//NOLINTNEXTLINE(cppcoreguidelines-avoid-non-const-global-variables)
+bool g_allowPmeWithSyclForTesting = false;
+
 bool pme_gpu_supports_build(std::string* error)
 {
     gmx::MessageStringCollector errorReasons;
@@ -134,7 +137,7 @@ bool pme_gpu_supports_build(std::string* error)
     errorReasons.startContext("PME GPU does not support:");
     errorReasons.appendIf(GMX_DOUBLE, "Double-precision build of GROMACS.");
     errorReasons.appendIf(!GMX_GPU, "Non-GPU build of GROMACS.");
-    errorReasons.appendIf(GMX_GPU_SYCL, "SYCL build."); // SYCL-TODO
+    errorReasons.appendIf(GMX_GPU_SYCL && !g_allowPmeWithSyclForTesting, "SYCL build."); // SYCL-TODO
     errorReasons.finishContext();
     if (error != nullptr)
     {
@@ -177,6 +180,20 @@ bool pme_gpu_supports_input(const t_inputrec& ir, std::string* error)
     return errorReasons.isEmpty();
 }
 
+bool pme_gpu_mixed_mode_supports_input(const t_inputrec& ir, std::string* error)
+{
+    gmx::MessageStringCollector errorReasons;
+    // Before changing the prefix string, make sure that it is not searched for in regression tests.
+    errorReasons.startContext("PME GPU in Mixed mode does not support:");
+    errorReasons.appendIf(ir.efep != FreeEnergyPerturbationType::No, "Free Energy Perturbation.");
+    errorReasons.finishContext();
+    if (error != nullptr)
+    {
+        *error = errorReasons.toString();
+    }
+    return errorReasons.isEmpty();
+}
+
 /*! \brief \libinternal
  * Finds out if PME with given inputs is possible to run on GPU.
  * This function is an internal final check, validating the whole PME structure on creation,
@@ -196,7 +213,7 @@ static bool pme_gpu_check_restrictions(const gmx_pme_t* pme, std::string* error)
     errorReasons.appendIf(pme->doLJ, "Lennard-Jones PME.");
     errorReasons.appendIf(GMX_DOUBLE, "Double precision build of GROMACS.");
     errorReasons.appendIf(!GMX_GPU, "Non-GPU build of GROMACS.");
-    errorReasons.appendIf(GMX_GPU_SYCL, "SYCL build of GROMACS."); // SYCL-TODO
+    errorReasons.appendIf(GMX_GPU_SYCL && !g_allowPmeWithSyclForTesting, "SYCL build of GROMACS."); // SYCL-TODO
     errorReasons.finishContext();
     if (error != nullptr)
     {
@@ -550,9 +567,6 @@ gmx_pme_t* gmx_pme_init(const t_commrec*     cr,
 
     gmx::unique_cptr<gmx_pme_t, gmx_pme_destroy> pme(new gmx_pme_t());
 
-    pme->sum_qgrid_tmp    = nullptr;
-    pme->sum_qgrid_dd_tmp = nullptr;
-
     pme->buf_nalloc = 0;
 
     pme->nnodes  = 1;
@@ -686,8 +700,8 @@ gmx_pme_t* gmx_pme_init(const t_commrec*     cr,
 
     // The box requires scaling with nwalls = 2, we store that condition as well
     // as the scaling factor
-    delete pme->boxScaler;
-    pme->boxScaler = new EwaldBoxZScaler(inputrecPbcXY2Walls(ir), ir->wall_ewald_zfac);
+    pme->boxScaler = std::make_unique<EwaldBoxZScaler>(
+            EwaldBoxZScaler(inputrecPbcXY2Walls(ir), ir->wall_ewald_zfac));
 
     /* If we violate restrictions, generate a fatal error here */
     gmx_pme_check_restrictions(
@@ -1581,7 +1595,7 @@ int gmx_pme_do(struct gmx_pme_t*              pme,
             {
                 forcesRef = pme->atc[d + 1].f;
             }
-            if (DOMAINDECOMP(cr))
+            if (haveDDAtomOrdering(*cr))
             {
                 dd_pmeredist_f(pme, &pme->atc[d], forcesRef, d == pme->ndecompdim - 1 && pme->bPPnode);
             }
@@ -1655,8 +1669,6 @@ void gmx_pme_destroy(gmx_pme_t* pme)
         return;
     }
 
-    delete pme->boxScaler;
-
     sfree(pme->nnx);
     sfree(pme->nny);
     sfree(pme->nnz);
@@ -1692,9 +1704,6 @@ void gmx_pme_destroy(gmx_pme_t* pme)
         pme_free_all_work(&pme->solve_work, pme->nthread);
     }
 
-    sfree(pme->sum_qgrid_tmp);
-    sfree(pme->sum_qgrid_dd_tmp);
-
     destroy_pme_spline_work(pme->spline_work);
 
     if (pme->gpu != nullptr)