Disable PME Mixed mode with FEP

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

diff --git a/src/gromacs/ewald/pme.h b/src/gromacs/ewald/pme.h
index 0408b87f77be914e4029659fca3845ace8fd446e..3ac892b3ac786583d5e2a06e633f9c6119e7273f 100644 (file)
--- a/src/gromacs/ewald/pme.h
+++ b/src/gromacs/ewald/pme.h
@@ -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 by 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.
@@ -260,6 +260,17 @@ bool pme_gpu_supports_hardware(const gmx_hw_info_t& hwinfo, std::string* error);
  */
 bool pme_gpu_supports_input(const t_inputrec& ir, std::string* error);
 
+/*! \brief Checks whether the input system allows to run PME on GPU in Mixed mode.
+ * Assumes that the input system is compatible with GPU PME otherwise, that is,
+ * before calling this function one should check that \ref pme_gpu_supports_input returns \c true.
+ *
+ * \param[in]  ir     Input system.
+ * \param[out] error  If non-null, the error message if the input is not supported.
+ *
+ * \returns true if PME can run on GPU in Mixed mode with this input, false otherwise.
+ */
+bool pme_gpu_mixed_mode_supports_input(const t_inputrec& ir, std::string* error);
+
 /*! \brief
  * Returns the active PME codepath (CPU, GPU, mixed).
  * \todo This is a rather static data that should be managed by the higher level task scheduler.
@@ -344,7 +355,7 @@ GPU_FUNC_QUALIFIER void pme_gpu_prepare_computation(gmx_pme_t*     GPU_FUNC_ARGU
 GPU_FUNC_QUALIFIER void pme_gpu_launch_spread(gmx_pme_t*            GPU_FUNC_ARGUMENT(pme),
                                               GpuEventSynchronizer* GPU_FUNC_ARGUMENT(xReadyOnDevice),
                                               gmx_wallcycle*        GPU_FUNC_ARGUMENT(wcycle),
-                                              const real GPU_FUNC_ARGUMENT(lambdaQ)) GPU_FUNC_TERM;
+                                              real GPU_FUNC_ARGUMENT(lambdaQ)) GPU_FUNC_TERM;
 
 /*! \brief
  * Launches middle stages of PME (FFT R2C, solving, FFT C2R) either on GPU or on CPU, depending on the run mode.
@@ -367,7 +378,7 @@ pme_gpu_launch_complex_transforms(gmx_pme_t*               GPU_FUNC_ARGUMENT(pme
  */
 GPU_FUNC_QUALIFIER void pme_gpu_launch_gather(const gmx_pme_t* GPU_FUNC_ARGUMENT(pme),
                                               gmx_wallcycle*   GPU_FUNC_ARGUMENT(wcycle),
-                                              const real GPU_FUNC_ARGUMENT(lambdaQ)) GPU_FUNC_TERM;
+                                              real GPU_FUNC_ARGUMENT(lambdaQ)) GPU_FUNC_TERM;
 
 /*! \brief
  * Attempts to complete PME GPU tasks.
@@ -394,7 +405,7 @@ GPU_FUNC_QUALIFIER bool pme_gpu_try_finish_task(gmx_pme_t*               GPU_FUN
                                                 gmx_wallcycle*           GPU_FUNC_ARGUMENT(wcycle),
                                                 gmx::ForceWithVirial* GPU_FUNC_ARGUMENT(forceWithVirial),
                                                 gmx_enerdata_t*       GPU_FUNC_ARGUMENT(enerd),
-                                                const real            GPU_FUNC_ARGUMENT(lambdaQ),
+                                                real                  GPU_FUNC_ARGUMENT(lambdaQ),
                                                 GpuTaskCompletion GPU_FUNC_ARGUMENT(completionKind))
         GPU_FUNC_TERM_WITH_RETURN(false);
 
@@ -414,7 +425,7 @@ GPU_FUNC_QUALIFIER void pme_gpu_wait_and_reduce(gmx_pme_t*               GPU_FUN
                                                 gmx_wallcycle*           GPU_FUNC_ARGUMENT(wcycle),
                                                 gmx::ForceWithVirial* GPU_FUNC_ARGUMENT(forceWithVirial),
                                                 gmx_enerdata_t*       GPU_FUNC_ARGUMENT(enerd),
-                                                const real GPU_FUNC_ARGUMENT(lambdaQ)) GPU_FUNC_TERM;
+                                                real GPU_FUNC_ARGUMENT(lambdaQ)) GPU_FUNC_TERM;
 
 /*! \brief
  * The PME GPU reinitialization function that is called both at the end of any PME computation and on any load balancing.