Disable PME Mixed mode with FEP

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

diff --git a/src/gromacs/ewald/pme.cpp b/src/gromacs/ewald/pme.cpp
index 912216964c66a664b8de8c460a5629e43cb3aa2f..b0b59e6eedbaf7fe8f37134805eab50a5280b711 100644 (file)
--- a/src/gromacs/ewald/pme.cpp
+++ b/src/gromacs/ewald/pme.cpp
@@ -4,7 +4,7 @@
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
  * Copyright (c) 2013,2014,2015,2016,2017 The GROMACS development team.
- * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2018,2019,2020,2021, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -163,6 +163,10 @@ bool pme_gpu_supports_build(std::string* error)
     {
         errorReasons.emplace_back("a non-GPU build");
     }
+    if (GMX_GPU_SYCL)
+    {
+        errorReasons.emplace_back("SYCL build"); // SYCL-TODO
+    }
     return addMessageIfNotSupported(errorReasons, error);
 }
 
@@ -203,6 +207,16 @@ bool pme_gpu_supports_input(const t_inputrec& ir, std::string* error)
     return addMessageIfNotSupported(errorReasons, error);
 }
 
+bool pme_gpu_mixed_mode_supports_input(const t_inputrec& ir, std::string* error)
+{
+    std::list<std::string> errorReasons;
+    if (ir.efep != efepNO)
+    {
+        errorReasons.emplace_back("Free Energy Perturbation (in PME GPU mixed mode)");
+    }
+    return addMessageIfNotSupported(errorReasons, error);
+}
+
 /*! \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,
@@ -235,7 +249,10 @@ static bool pme_gpu_check_restrictions(const gmx_pme_t* pme, std::string* error)
     {
         errorReasons.emplace_back("non-GPU build of GROMACS");
     }
-
+    if (GMX_GPU_SYCL)
+    {
+        errorReasons.emplace_back("SYCL build of GROMACS"); // SYCL-TODO
+    }
     return addMessageIfNotSupported(errorReasons, error);
 }