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

diff --git a/src/gromacs/ewald/pme_gpu_types_host.h b/src/gromacs/ewald/pme_gpu_types_host.h
index a35be1e8841e19eb9a259b01d657d0483c5e1ed6..3ffabeff31d6451d8d9943f8efe0744d4ae097e0 100644 (file)
--- a/src/gromacs/ewald/pme_gpu_types_host.h
+++ b/src/gromacs/ewald/pme_gpu_types_host.h
@@ -56,7 +56,7 @@
 #include "gromacs/ewald/pme.h"
 #include "gromacs/ewald/pme_gpu_program.h"
 #include "gromacs/gpu_utils/clfftinitializer.h"
-#include "gromacs/gpu_utils/gpu_utils.h"      // for GpuApiCallBehavior
+#include "gromacs/gpu_utils/gpu_utils.h" // for GpuApiCallBehavior
 #include "gromacs/gpu_utils/hostallocator.h"
 #include "gromacs/math/vectypes.h"
 
@@ -103,14 +103,14 @@ struct PmeGpuSettings
      */
     bool useGpuForceReduction;
 
-    /*! \brief A boolean which tells if any PME GPU stage should copy all of its outputs to the host.
-     * Only intended to be used by the test framework.
+    /*! \brief A boolean which tells if any PME GPU stage should copy all of its outputs to the
+     * host. Only intended to be used by the test framework.
      */
-    bool               copyAllOutputs;
+    bool copyAllOutputs;
     /*! \brief An enum which tells whether most PME GPU D2H/H2D data transfers should be synchronous. */
     GpuApiCallBehavior transferKind;
     /*! \brief Various flags for the current PME computation, corresponding to the GMX_PME_ flags in pme.h. */
-    int                currentFlags;
+    int currentFlags;
 };
 
 // TODO There's little value in computing the Coulomb and LJ virial
@@ -119,13 +119,13 @@ struct PmeGpuSettings
 // possible. Use mdspan?
 struct PmeOutput
 {
-    gmx::ArrayRef<gmx::RVec> forces_;                     //!< Host staging area for PME forces
-    bool                     haveForceOutput_    = false; //!< True if forces have been staged other false (when forces are reduced on the GPU).
-    real                     coulombEnergy_      = 0;     //!< Host staging area for PME coulomb energy
-    matrix                   coulombVirial_      = {{0}}; //!< Host staging area for PME coulomb virial contributions
-    real                     lennardJonesEnergy_ = 0;     //!< Host staging area for PME LJ energy
-    matrix                   lennardJonesVirial_ = {{0}}; //!< Host staging area for PME LJ virial contributions
-
+    gmx::ArrayRef<gmx::RVec> forces_; //!< Host staging area for PME forces
+    bool                     haveForceOutput_ =
+            false; //!< True if forces have been staged other false (when forces are reduced on the GPU).
+    real   coulombEnergy_ = 0;         //!< Host staging area for PME coulomb energy
+    matrix coulombVirial_ = { { 0 } }; //!< Host staging area for PME coulomb virial contributions
+    real   lennardJonesEnergy_ = 0;    //!< Host staging area for PME LJ energy
+    matrix lennardJonesVirial_ = { { 0 } }; //!< Host staging area for PME LJ virial contributions
 };
 
 /*! \internal \brief
@@ -138,16 +138,16 @@ struct PmeGpuStaging
     gmx::PaddedHostVector<gmx::RVec> h_forces;
 
     /*! \brief Virial and energy intermediate host-side buffer. Size is PME_GPU_VIRIAL_AND_ENERGY_COUNT. */
-    float  *h_virialAndEnergy;
+    float* h_virialAndEnergy;
     /*! \brief B-spline values intermediate host-side buffer. */
-    float  *h_splineModuli;
+    float* h_splineModuli;
 
     /*! \brief Pointer to the host memory with B-spline values. Only used for host-side gather, or unit tests */
-    float  *h_theta;
+    float* h_theta;
     /*! \brief Pointer to the host memory with B-spline derivative values. Only used for host-side gather, or unit tests */
-    float  *h_dtheta;
+    float* h_dtheta;
     /*! \brief Pointer to the host memory with ivec atom gridline indices. Only used for host-side gather, or unit tests */
-    int    *h_gridlineIndices;
+    int* h_gridlineIndices;
 };
 
 /*! \internal \brief
@@ -162,27 +162,27 @@ struct PmeGpuStaging
 struct PmeShared
 {
     /*! \brief Grid count - currently always 1 on GPU */
-    int                    ngrids;
+    int ngrids;
     /*! \brief Grid dimensions - nkx, nky, nkz */
-    int                    nk[DIM];
+    int nk[DIM];
     /*! \brief PME interpolation order */
-    int                    pme_order;
+    int pme_order;
     /*! \brief Ewald splitting coefficient for Coulomb */
-    real                   ewaldcoeff_q;
+    real ewaldcoeff_q;
     /*! \brief Electrostatics parameter */
-    real                   epsilon_r;
+    real epsilon_r;
     /*! \brief Gridline indices - nnx, nny, nnz */
-    std::vector<int>       nn;
+    std::vector<int> nn;
     /*! \brief Fractional shifts - fshx, fshy, fshz */
-    std::vector<real>      fsh;
+    std::vector<real> fsh;
     /*! \brief Precomputed B-spline values */
-    std::vector<real>      bsp_mod[DIM];
+    std::vector<real> bsp_mod[DIM];
     /*! \brief The PME codepath being taken */
-    PmeRunMode             runMode;
+    PmeRunMode runMode;
     /*! \brief  Whether PME execution is happening on a PME-only rank (from gmx_pme_t.bPPnode). */
-    bool                   isRankPmeOnly;
+    bool isRankPmeOnly;
     /*! \brief The box scaler based on inputrec - created in pme_init and managed by CPU structure */
-    class EwaldBoxZScaler *boxScaler;
+    class EwaldBoxZScaler* boxScaler;
     /*! \brief The previous computation box to know if we even need to update the current box params.
      * \todo Manage this on higher level.
      * \todo Alternatively, when this structure is used by CPU PME code, make use of this field there as well.
@@ -229,7 +229,7 @@ struct PmeGpu
     int nAtomsAlloc;
 
     /*! \brief A pointer to the device used during the execution. */
-    const gmx_device_info_t *deviceInfo;
+    const gmx_device_info_t* deviceInfo;
 
     /*! \brief Kernel scheduling grid width limit in X - derived from deviceinfo compute capability in CUDA.
      * Declared as very large int to make it useful in computations with type promotion, to avoid overflows.