add cuda context #65
add cuda context #65
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Pull request overview
This PR introduces a centralized CudaContext singleton class to manage GPU memory allocations across all CUDA kernels, replacing the previous per-module memory management approach. The refactoring consolidates device memory pointers into a single context object and introduces initialization functions (init_*_kernel_data()) to separate per-kernel data from shared context data.
Key Changes:
- Introduces
CudaContextsingleton class to centralize GPU memory management - Replaces per-module device memory allocations with shared context pointers
- Adds
init_cuda_kernel_data()function to initialize all kernel-specific data - Updates nonbonded force calculations to use new
_v2versions - Adds
check_cuda()helper function for CUDA error checking - Converts header guards from
#ifndefto#pragma once
Reviewed changes
Copilot reviewed 47 out of 47 changed files in this pull request and generated 5 comments.
Show a summary per file
| File | Description |
|---|---|
| src/core/cuda/include/CudaContext.cuh | New singleton class declaration with all shared GPU memory pointers |
| src/core/cuda/src/CudaContext.cu | Implementation of context initialization, synchronization, and cleanup |
| src/core/utils.h | Added check_cuda() function declaration for error handling |
| src/core/utils.cu | Added check_cuda() implementation for CUDA error checking |
| src/core/system.cu | Integrated context initialization, added init_cuda_kernel_data(), updated nonbonded force calls to _v2 versions |
| src/core/cuda/src/Cuda*Force.cu | Refactored 15+ force calculation modules to use CudaContext instead of local allocations |
| src/core/cuda/include/Cuda*.cuh | Updated headers to use #pragma once and added init_*_kernel_data() declarations |
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Pull request overview
Copilot reviewed 47 out of 47 changed files in this pull request and generated 3 comments.
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| ccharge_t* d_ccharges; | ||
| charge_t *d_charges; | ||
| p_atom_t *d_p_atoms; |
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Missing semicolons after the member variable declarations. In C++, class member declarations require semicolons at the end. Lines 104-106 are missing semicolons.
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