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September 14, 2026 09:18
module_lr is built whenever ENABLE_LCAO is on, but lr_io_krlist.cpp unconditionally included module_ri/ri_util.h, which pulls in LibRI headers (<RI/global/Array_Operator.h>) and fails to compile when ENABLE_LIBRI is off (regression from deepmodeling#7849). Move the LibRI-free Born-von Karmen helpers (get_Born_vonKarmen_period, get_Born_von_Karmen_cells) into a new header ri_util_bvk.h; ri_util.h now includes it, and lr_io_krlist.cpp includes only the new header. Verified: target lr builds with ENABLE_LIBRI=OFF (build/), target ri builds with ENABLE_LIBRI=ON (build_std_para/).
__USE_NVTX was defined only on the final executable target, whose sole translation unit main.cpp contains no NVTX code. The two OBJECT libraries that actually guard NVTX calls with the macro -- base (source_base/timer.cpp) and driver (source_main/driver.cpp) -- never saw it, so every NVTX block was preprocessed away and timer_enable_nvtx had no effect in any CUDA build. Move the definition onto base and driver, and link CUDA::nvToolsExt for CUDA toolkits older than 12.9 (NVTX is header-only since 12.9). Verified with build_pw_gpu (USE_CUDA=ON): base/driver targets compile with NVTX symbols present in timer.cpp.o, driver.cpp.o references timer::enable_nvtx_, and the full abacus_pw_gpu executable links (v3.11.0-beta9).
mohanchen
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Sep 14, 2026
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| // cell index c folded into [0, period) like (c % period + period) % period | ||
| template<typename Tcell> | ||
| std::vector<std::array<Tcell,1>> | ||
| get_Born_von_Karmen_cells( const std::array<Tcell,1> &Born_von_Karman_period ) | ||
| { | ||
| std::vector<std::array<Tcell,1>> Born_von_Karman_cells; | ||
| for( Tcell c=0; c<Born_von_Karman_period[0]; ++c ) | ||
| Born_von_Karman_cells.emplace_back( std::array<Tcell,1>{c} ); | ||
| return Born_von_Karman_cells; | ||
| } | ||
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| template<typename Tcell, size_t Ndim> | ||
| std::vector<std::array<Tcell,Ndim>> | ||
| get_Born_von_Karmen_cells( const std::array<Tcell,Ndim> &Born_von_Karman_period ) | ||
| { | ||
| std::array<Tcell,Ndim-1> sub_Born_von_Karman_period; | ||
| for(size_t i=0; i<Ndim-1; ++i) | ||
| sub_Born_von_Karman_period[i] = Born_von_Karman_period[i]; | ||
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| std::vector<std::array<Tcell,Ndim>> Born_von_Karman_cells; | ||
| for( const std::array<Tcell,Ndim-1> &sub_cell : get_Born_von_Karmen_cells(sub_Born_von_Karman_period) ) | ||
| for( Tcell c=0; c<Born_von_Karman_period.back(); ++c ) | ||
| { | ||
| std::array<Tcell,Ndim> cell; | ||
| for(size_t i=0; i<Ndim-1; ++i) | ||
| cell[i] = sub_cell[i]; | ||
| cell.back() = c; | ||
| Born_von_Karman_cells.emplace_back(std::move(cell)); | ||
| } | ||
| return Born_von_Karman_cells; | ||
| } |
Collaborator
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LibRI's integer % operator actually uses (i % n + 3 * n / 2) % n - n / 2, which produces centered cell coordinates. Replacing it with c changes the returned coordinates, for example:
| Period | Before | After |
|---|---|---|
| 1 | 0 |
0 |
| 2 | 0, -1 |
0, 1 |
| 3 | 0, 1, -1 |
0, 1, 2 |
| 4 | 0, 1, -2, -1 |
0, 1, 2, 3 |
Callers rely on exact coordinate keys. For example, 58_KP_LR_BSE uses a (2,2,2) grid and reads (-1,-1,-1), which is now absent from Rlist; CPU CI fails with R coordinates ... are not in Rlist. Please preserve the original mapping in both the 1D and recursive cases when removing the LibRI dependency.
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| target_compile_definitions(base PRIVATE __USE_NVTX) | ||
| target_compile_definitions(driver PRIVATE __USE_NVTX) | ||
| # NVTX is header-only since CUDA 12.9; older toolkits need libnvToolsExt. | ||
| if(CUDAToolkit_VERSION VERSION_LESS 12.9) | ||
| target_link_libraries(${ABACUS_BIN_NAME} PRIVATE CUDA::nvToolsExt) | ||
| endif() |
Collaborator
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Defining __USE_NVTX on base makes timer.cpp.o require NVTX symbols, but linking CUDA::nvToolsExt only to the main executable leaves other base consumers without that dependency. CUDA 12.2 CI already fails to link tests such as MODULE_CELL_SYMMETRY_analysis with undefined references to nvtxRangePushA and nvtxRangePop.
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Fix #7959 #7956 , remove useless file.