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Fix kpar auto-adjustment for PW basis #7723

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Fix kpar auto-adjustment for PW basis #7723

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7ba39dd
fix: auto-adjust kpar unconditionally for PW basis, remove broken dev…
Jul 30, 2026
e9dfd23
Merge branch 'develop' into fix/kpar-gpu
chengleizheng Jul 31, 2026
ffe913e
fix: NPROC increase issue
Jul 31, 2026
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15 changes: 8 additions & 7 deletions source/source_io/module_parameter/read_input_item_system.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -310,19 +310,20 @@ void ReadInput::item_system()
para.input.kpar = 1;
}
#endif
// GPU + PW: validate kpar against total processors
// Moved from base_device::information::get_device_kpar()
#if defined(__CUDA) || defined(__ROCM)
if (para.input.device == "gpu" && para.input.basis_type == "pw")
// PW: auto-reduce kpar when there are not enough processes.
// Only downgrade (NPROC < kpar*bndpar), never upgrade,
// because kpar must not exceed the number of k-points.
if (para.input.basis_type == "pw")
{
if (GlobalV::NPROC != para.input.kpar * para.input.bndpar)
if (GlobalV::NPROC < para.input.kpar * para.input.bndpar)
{
para.input.kpar = GlobalV::NPROC / para.input.bndpar;
if (para.input.kpar < 1) para.input.kpar = 1;
ModuleBase::WARNING("ReadInput",
"kpar is not compatible with the number of processors, auto set kpar value.");
"kpar exceeds the number of processors, auto-reducing kpar to "
+ std::to_string(para.input.kpar) + ".");
}
}
#endif
};
item.check_value = [](const Input_Item& item, const Parameter& para) {
if (para.input.basis_type == "lcao" && para.input.kpar > 1)
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