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Fix for OpenCL compile errors and a little bit of code cleanup. #317

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Fix for OpenCL compile errors and a little bit of code cleanup. #317

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195 changes: 22 additions & 173 deletions device/kernel_fire.cl
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Original file line number Diff line number Diff line change
Expand Up @@ -226,6 +226,9 @@ gradient_minFire(
#endif

// Enable this for debugging FIRE from a defined initial genotype
// WARNING: hardcoded has priority over LGA genotype.
// That means, if DEBUG_INITIAL_2BRT is defined, then
// LGA genotype is not used (only for debugging purposes)
#if defined (DEBUG_FIRE_INITIAL_2BRT)
if (tidx == 0) {
// 2brt
Expand All @@ -251,79 +254,19 @@ gradient_minFire(
genotype[19] = 0.0f;
genotype[20] = 0.0f;
}
// Evaluating candidate
barrier(CLK_LOCAL_MEM_FENCE);

// =============================================================
gpu_calc_energy(dockpars_rotbondlist_length,
dockpars_num_of_atoms,
dockpars_true_ligand_atoms,
dockpars_gridsize_x,
dockpars_gridsize_y,
dockpars_gridsize_z,
// g1 = gridsize_x
dockpars_gridsize_x_times_y, // g2 = gridsize_x * gridsize_y
dockpars_gridsize_x_times_y_times_z, // g3 = gridsize_x * gridsize_y * gridsize_z
dockpars_fgrids,
dockpars_num_of_atypes,
dockpars_num_of_map_atypes,
dockpars_num_of_intraE_contributors,
dockpars_grid_spacing,
dockpars_coeff_elec,
dockpars_elec_min_distance,
dockpars_qasp,
dockpars_coeff_desolv,
dockpars_smooth,

genotype, /*WARNING: calculating the energy of the hardcoded genotype*/
&energy,
&run_id,
// Some OpenCL compilers don't allow declaring
// local variables within non-kernel functions.
// These local variables must be declared in a kernel,
// and then passed to non-kernel functions.
calc_coords,
partial_energies,
#if defined (DEBUG_ENERGY_KERNEL)
partial_interE,
partial_intraE,
#endif
#if 0
true,
#endif
kerconst_interintra,
kerconst_intracontrib,
kerconst_intra,
kerconst_rotlist,
kerconst_conform
);
// =============================================================

// WARNING: hardcoded has priority over LGA genotype.
// That means, if DEBUG_INITIAL_2BRT is defined, then
// LGA genotype is not used (only for debugging purposes)
if (tidx == 0)
{
printf("\n");
printf("%20s \n", "hardcoded genotype: ");
printf("%20s %.6f\n", "initial energy: ", energy);
}
barrier(CLK_LOCAL_MEM_FENCE);
#endif

// Calculating gradient
barrier(CLK_LOCAL_MEM_FENCE);

// =============================================================
gpu_calc_gradient(dockpars_rotbondlist_length,
gpu_calc_energrad(dockpars_rotbondlist_length,
dockpars_num_of_atoms,
dockpars_true_ligand_atoms,
dockpars_gridsize_x,
dockpars_gridsize_y,
dockpars_gridsize_z,
// g1 = gridsize_x
dockpars_gridsize_x_times_y, // g2 = gridsize_x * gridsize_y
dockpars_gridsize_x_times_y_times_z, // g3 = gridsize_x * gridsize_y * gridsize_z
// g1 = gridsize_x
dockpars_gridsize_x_times_y, // g2 = gridsize_x * gridsize_y
dockpars_gridsize_x_times_y_times_z, // g3 = gridsize_x * gridsize_y * gridsize_z
dockpars_fgrids,
dockpars_num_of_atypes,
dockpars_num_of_map_atypes,
Expand All @@ -342,6 +285,11 @@ gradient_minFire(
&energy,
&run_id,
calc_coords,
partial_energies,
#if defined (DEBUG_ENERGY_KERNEL)
partial_interE,
partial_intraE,
#endif
kerconst_interintra,
kerconst_intracontrib,
kerconst_intra,
Expand All @@ -357,6 +305,16 @@ gradient_minFire(
gradient
);
// =============================================================
barrier(CLK_LOCAL_MEM_FENCE);

#if defined (DEBUG_FIRE_INITIAL_2BRT)
if (tidx == 0)
{
printf("\n");
printf("%20s \n", "hardcoded genotype: ");
printf("%20s %.6f\n", "initial energy: ", energy);
}
#endif

// FIRE counters
__local float velocity [ACTUAL_GENOTYPE_LENGTH]; // velocity
Expand Down Expand Up @@ -452,116 +410,9 @@ gradient_minFire(
candidate_genotype [gene_counter] = genotype [gene_counter] + dt * velocity [gene_counter];
}

// Replacing separate gradient and energy
// calculations with a single & unified
// gpu_calc_energrad() function
// IMPORTANT: be careful with input/output (RE) assignment
// of genotypes, energy, and gradients
#if 0
// =============================================================
// Calculating (candidate) gradient
// from "candidate_genotype"
barrier(CLK_LOCAL_MEM_FENCE);

gpu_calc_gradient(dockpars_rotbondlist_length,
dockpars_num_of_atoms,
dockpars_true_ligand_atoms,
dockpars_gridsize_x,
dockpars_gridsize_y,
dockpars_gridsize_z,
// g1 = gridsize_x
dockpars_gridsize_x_times_y, // g2 = gridsize_x * gridsize_y
dockpars_gridsize_x_times_y_times_z, // g3 = gridsize_x * gridsize_y * gridsize_z
dockpars_fgrids,
dockpars_num_of_atypes,
dockpars_num_of_map_atypes,
dockpars_num_of_intraE_contributors,
dockpars_grid_spacing,
dockpars_coeff_elec,
dockpars_elec_min_distance,
dockpars_qasp,
dockpars_coeff_desolv,
dockpars_smooth,
// Some OpenCL compilers don't allow declaring
// local variables within non-kernel functions.
// These local variables must be declared in a kernel,
// and then passed to non-kernel functions.
candidate_genotype,
&candidate_energy,
&run_id,
calc_coords,
kerconst_interintra,
kerconst_intracontrib,
kerconst_intra,
kerconst_rotlist,
kerconst_conform,
rotbonds_const,
rotbonds_atoms_const,
num_rotating_atoms_per_rotbond_const,
// Gradient-related arguments
dockpars_num_of_genes,
gradient_x, gradient_y, gradient_z,
f_gradient_x, f_gradient_y, f_gradient_z,
candidate_gradient
);
// =============================================================

// Evaluating (candidate) genotype
// i.e. get (candidate) energy
barrier(CLK_LOCAL_MEM_FENCE);

// =============================================================
gpu_calc_energy(dockpars_rotbondlist_length,
dockpars_num_of_atoms,
dockpars_true_ligand_atoms,
dockpars_gridsize_x,
dockpars_gridsize_y,
dockpars_gridsize_z,
// g1 = gridsize_x
dockpars_gridsize_x_times_y, // g2 = gridsize_x * gridsize_y
dockpars_gridsize_x_times_y_times_z, // g3 = gridsize_x * gridsize_y * gridsize_z
dockpars_fgrids,
dockpars_num_of_atypes,
dockpars_num_of_map_atypes,
dockpars_num_of_intraE_contributors,
dockpars_grid_spacing,
dockpars_coeff_elec,
dockpars_elec_min_distance,
dockpars_qasp,
dockpars_coeff_desolv,
dockpars_smooth,

candidate_genotype, /*WARNING: calculating the energy of the hardcoded genotype*/
&candidate_energy,
&run_id,
// Some OpenCL compilers don't allow declaring
// local variables within non-kernel functions.
// These local variables must be declared in a kernel,
// and then passed to non-kernel functions.
calc_coords,
partial_energies,
#if defined (DEBUG_ENERGY_KERNEL)
partial_interE,
partial_intraE,
#endif
#if 0
true,
#endif
kerconst_interintra,
kerconst_intracontrib,
kerconst_intra,
kerconst_rotlist,
kerconst_conform
);
// =============================================================
#endif

// =============================================================
// =============================================================
// =============================================================
// Calculating energy & gradient
barrier(CLK_LOCAL_MEM_FENCE);

gpu_calc_energrad(dockpars_rotbondlist_length,
dockpars_num_of_atoms,
dockpars_true_ligand_atoms,
Expand Down Expand Up @@ -609,8 +460,6 @@ gradient_minFire(
candidate_gradient
);
// =============================================================
// =============================================================
// =============================================================

// Calculating power
// power is force * velocity.
Expand Down
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