Add Windows CMake build + workaround NVIDIA OpenCL #include bug (enables Blackwell sm_120)

AutoDock-Vina-GPU-2.1/OpenCL/src/kernels/code_head.cl

@@ -1,4 +1,248 @@
-#include "kernel2.h"
+// -----------------------------------------------------------------------------
+// PATCH: kernel2.h inlined manually (was: #include "kernel2.h")
+// NVIDIA's OpenCL driver (596.36 and family) has a bug where #include directives
+// in kernel source cause clBuildProgram to fail with CL_OUT_OF_HOST_MEMORY (-6)
+// and zero log size. Inlining the include content is the documented workaround.
+// Reference: NVIDIA Developer Forums thread on driver 595.97 #include bug.
+// -----------------------------------------------------------------------------
+
+// Macros below are shared in both device and host
+#define TOLERANCE 1e-16
+// kernel1 macros
+#define MAX_NUM_OF_EVERY_M_DATA_ELEMENT 512
+#define MAX_M_DATA_MI 16
+#define MAX_M_DATA_MJ 16
+#define MAX_M_DATA_MK 16
+#define MAX_NUM_OF_TOTAL_M_DATA MAX_M_DATA_MI*MAX_M_DATA_MJ*MAX_M_DATA_MK*MAX_NUM_OF_EVERY_M_DATA_ELEMENT
+
+//kernel2 macros
+#define MAX_NUM_OF_LIG_TORSION 48
+#define MAX_NUM_OF_FLEX_TORSION 1
+#define MAX_NUM_OF_RIGID 48
+#define MAX_NUM_OF_ATOMS 130
+#define SIZE_OF_MOLEC_STRUC ((3+4+MAX_NUM_OF_LIG_TORSION+MAX_NUM_OF_FLEX_TORSION+ 1)*sizeof(float) )
+#define SIZE_OF_CHANGE_STRUC ((3+3+MAX_NUM_OF_LIG_TORSION+MAX_NUM_OF_FLEX_TORSION + 1)*sizeof(float))
+#define MAX_HESSIAN_MATRIX_SIZE ((6 +  MAX_NUM_OF_LIG_TORSION + MAX_NUM_OF_FLEX_TORSION)*(6 +  MAX_NUM_OF_LIG_TORSION + MAX_NUM_OF_FLEX_TORSION + 1) / 2)
+#define MAX_NUM_OF_LIG_PAIRS 4096
+#define MAX_NUM_OF_BFGS_STEPS 64
+#define MAX_NUM_OF_RANDOM_MAP 20000 // not too large (stack overflow!)
+#define GRIDS_SIZE 17
+#define MAX_NUM_OF_PROTEIN_ATOMS 50000
+
+#ifdef LARGE_BOX
+	// docking box size <= 70x70x70
+	#define MAX_NUM_OF_GRID_MI 300
+	#define MAX_NUM_OF_GRID_MJ 300
+	#define MAX_NUM_OF_GRID_MK 300
+	#define MAX_NUM_OF_ATOM_RELATION_COUNT 38000
+#endif
+
+#ifdef SMALL_BOX
+	// docking box size <= 30x30x30
+	#define MAX_NUM_OF_GRID_MI 128
+	#define MAX_NUM_OF_GRID_MJ 128
+	#define MAX_NUM_OF_GRID_MK 128
+	#define MAX_NUM_OF_ATOM_RELATION_COUNT 1024
+#endif
+//#define GRID_MI 65//55
+//#define GRID_MJ 71//55
+//#define GRID_MK 61//81
+#define MAX_P_DATA_M_DATA_SIZE 256
+//#define MAX_NUM_OF_GRID_ATOMS 130
+#define FAST_SIZE 2051
+#define SMOOTH_SIZE 2051
+#define MAX_CONTAINER_SIZE_EVERY_WI 5
+//#define EL_TYPE_H_CL 0
+#define EL_TYPE_H 0
+
+#define EL_TYPE_SIZE 11
+#define AD_TYPE_SIZE 20
+#define XS_TYPE_SIZE 17
+#define SY_TYPE_SIZE 18
+
+
+typedef struct {
+	float data[GRIDS_SIZE];
+} affinities_cl;
+
+typedef struct {
+	int types[4];//el ad xs sy
+	float coords[3];
+} atom_cl;
+
+typedef struct {
+	atom_cl atoms[MAX_NUM_OF_PROTEIN_ATOMS];
+} pa_cl;
+
+typedef struct {
+	float coords[MAX_NUM_OF_ATOMS][3];
+} m_coords_cl;
+
+typedef struct {
+	float coords[MAX_NUM_OF_ATOMS][3];
+} ligand_atom_coords_cl;
+
+typedef struct {
+	float coords[MAX_NUM_OF_ATOMS][3];
+} m_minus_forces;
+
+typedef struct  { // namely molec_struc
+	float e;
+	float position		[3];
+	float orientation	[4];
+	float lig_torsion	[MAX_NUM_OF_LIG_TORSION];
+	float flex_torsion	[MAX_NUM_OF_FLEX_TORSION];
+	//float coords		[MAX_NUM_OF_ATOMS][3];
+	//float lig_torsion_size;
+} output_type_cl;
+
+typedef struct  { // namely change_struc
+	//float lig_torsion_size;
+	float position		[3];
+	float orientation	[3];
+	float lig_torsion	[MAX_NUM_OF_LIG_TORSION];
+	float flex_torsion	[MAX_NUM_OF_FLEX_TORSION];
+} change_cl;
+
+
+typedef struct { // depth-first order
+	int		num_children;
+	bool	children_map	[MAX_NUM_OF_RIGID][MAX_NUM_OF_RIGID]; // chidren_map[i][j] = true if node i's child is node j
+	int		parent			[MAX_NUM_OF_RIGID]; // every node has only 1 parent node
+
+	int		atom_range		[MAX_NUM_OF_RIGID][2];
+	float	origin			[MAX_NUM_OF_RIGID][3];
+	float	orientation_m	[MAX_NUM_OF_RIGID][9]; // This matrix is fixed to 3*3
+	float	orientation_q	[MAX_NUM_OF_RIGID][4];
+
+	float	axis			[MAX_NUM_OF_RIGID][3]; // 1st column is root node, all 0s
+	float	relative_axis	[MAX_NUM_OF_RIGID][3]; // 1st column is root node, all 0s
+	float	relative_origin	[MAX_NUM_OF_RIGID][3]; // 1st column is root node, all 0s
+
+
+} rigid_cl;
+
+typedef struct {
+	int num_pairs;
+	int type_pair_index	[MAX_NUM_OF_LIG_PAIRS];
+	int a				[MAX_NUM_OF_LIG_PAIRS];
+	int b				[MAX_NUM_OF_LIG_PAIRS];
+} lig_pairs_cl;
+
+typedef struct {
+	int begin;
+	int end;
+	lig_pairs_cl pairs;
+	rigid_cl rigid;
+} ligand_cl;
+
+typedef struct {
+	int		int_map		[MAX_NUM_OF_RANDOM_MAP];
+	float	pi_map		[MAX_NUM_OF_RANDOM_MAP];
+	float	sphere_map	[MAX_NUM_OF_RANDOM_MAP][3];
+} random_maps;
+
+typedef struct {
+	int m_num_movable_atoms;
+	atom_cl atoms[MAX_NUM_OF_ATOMS];
+	m_coords_cl m_coords;
+	m_minus_forces minus_forces;
+	ligand_cl ligand;
+} m_cl;
+
+typedef struct {
+	int m_i;
+	int m_j;
+	int m_k;
+	float m_init[3];
+	float m_range[3];
+	float m_factor[3];
+	float m_dim_fl_minus_1[3];
+	float m_factor_inv[3];
+	float m_data [(MAX_NUM_OF_GRID_MI) * (MAX_NUM_OF_GRID_MJ) * (MAX_NUM_OF_GRID_MK) * 8];
+} grid_cl;
+
+typedef struct {
+	int atu;
+	float slope;
+	grid_cl grids[GRIDS_SIZE];
+} grids_cl;
+
+typedef struct {
+	float factor;
+	float fast[FAST_SIZE];
+	float smooth[SMOOTH_SIZE][2];
+} p_m_data_cl;
+
+typedef struct {
+	int n;
+	float m_cutoff_sqr;
+	float factor;
+	p_m_data_cl m_data[MAX_P_DATA_M_DATA_SIZE];
+} pre_cl;
+
+typedef struct {
+	int dims[3];
+	float init[3];
+	float range[3];
+} gb_cl;
+
+typedef struct {
+	int relation[MAX_NUM_OF_ATOM_RELATION_COUNT][MAX_NUM_OF_ATOM_RELATION_COUNT];
+	int relation_size[MAX_NUM_OF_ATOM_RELATION_COUNT];
+} ar_cl;
+
+typedef struct {
+	int needed_size;
+	//int torsion_size;
+	//int search_depth;
+	//int max_bfgs_steps;
+	int total_wi;
+	int thread;
+	int ar_mi;
+	int ar_mj;
+	int ar_mk;
+	int grids_front;
+
+
+
+
+	float epsilon_fl;
+	float cutoff_sqr;
+	float max_fl;
+	float mutation_amplitude;
+	float hunt_cap[3];
+	float authentic_v[3];
+} mis_cl;
+
+
+
+
+
+typedef struct  {
+	int max_steps;
+	float average_required_improvement;
+	int over;
+	int ig_grids_m_data_step;
+	int	p_data_m_data_step;
+	int	atu;
+	int m_num_movable_atoms;
+	float slope;
+	float epsilon_fl;
+	float epsilon_fl2;
+	float epsilon_fl3;
+	float epsilon_fl4;
+	float epsilon_fl5;
+}variables_bfgs;
+
+typedef struct {
+	output_type_cl container[MAX_CONTAINER_SIZE_EVERY_WI];
+	int current_size;
+}out_container;
+
+// -----------------------------------------------------------------------------
+// End of inlined kernel2.h
+// -----------------------------------------------------------------------------
 
 // Macros below are only in device
 

AutoDock-Vina-GPU-2.1/OpenCL/src/wrapcl.cpp

@@ -374,14 +374,39 @@ void SetupBuildProgramWithSource(cl_program program_cl, cl_program program_head,
     //Build program
     err = clBuildProgram(program_cl, 1, devices, options, NULL, NULL);
     if (CL_SUCCESS != err) {
-        printf("\nError: Failed to build program executable!");
+        printf("\nError: Failed to build program executable! (clBuildProgram err=%d)\n", err);
+        fflush(stdout);
         char* buffer;
-        size_t logsize;
+        size_t logsize = 0;
         //Building log
-        err = clGetProgramBuildInfo(program_cl, *devices, CL_PROGRAM_BUILD_LOG, 0, NULL, &logsize); checkErr(err);
-        buffer = (char*)malloc(logsize * sizeof(char));
-        err = clGetProgramBuildInfo(program_cl, *devices, CL_PROGRAM_BUILD_LOG, logsize, buffer, NULL); checkErr(err);
-        printf("\nlog:%s", buffer);
+        cl_int log_err = clGetProgramBuildInfo(program_cl, *devices, CL_PROGRAM_BUILD_LOG, 0, NULL, &logsize);
+        if (log_err != CL_SUCCESS) {
+            printf("clGetProgramBuildInfo(size) failed with err=%d\n", log_err);
+            fflush(stdout);
+            exit(-1);
+        }
+        buffer = (char*)malloc((logsize + 1) * sizeof(char));
+        log_err = clGetProgramBuildInfo(program_cl, *devices, CL_PROGRAM_BUILD_LOG, logsize, buffer, NULL);
+        if (log_err != CL_SUCCESS) {
+            printf("clGetProgramBuildInfo(data) failed with err=%d\n", log_err);
+            fflush(stdout);
+            free(buffer);
+            exit(-1);
+        }
+        buffer[logsize] = '\0';  // guarantee null termination
+        // Print full log to stdout
+        printf("\n=== OpenCL Build Log (logsize=%zu bytes) ===\n", logsize);
+        printf("%s\n", buffer);
+        printf("=== End of OpenCL Build Log ===\n");
+        fflush(stdout);
+        // Also write to file in case stdout buffering loses content during exit
+        FILE* logfile = fopen("opencl_build_log.txt", "w");
+        if (logfile) {
+            fwrite(buffer, 1, logsize, logfile);
+            fclose(logfile);
+            printf("Build log also written to opencl_build_log.txt\n");
+            fflush(stdout);
+        }
         free(buffer);
         exit(-1);
     }