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Qianruipkupre-commit-ci-lite[bot]
Qianruipku
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pre-commit-ci-lite[bot]
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Feature: Make BPCG support band parallelism (#5873)
* move kpar into read_input_item * add para_linear_transform_op * arrange the order in read_input * change name * fix compile * make bpcg support bndpar > 1 * fix BPCG * fix bug in sDFT-BPCG * make sdft+bpcg support GPU * update results * fix bug in BPCG * fix tests * fix test * update results * update results * [pre-commit.ci lite] apply automatic fixes * update --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
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‎source/Makefile.Objects‎

Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -333,6 +333,7 @@ OBJS_HSOLVER=diago_cg.o\
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diago_david.o\
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diago_dav_subspace.o\
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diago_bpcg.o\
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para_linear_transform.o\
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hsolver.o\
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hsolver_pw.o\
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hsolver_lcaopw.o\

‎source/driver.cpp‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -152,9 +152,9 @@ void Driver::reading()
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GlobalV::MY_RANK,
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PARAM.inp.bndpar,
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GlobalV::KPAR,
155-
GlobalV::NPROC_IN_STOGROUP,
156-
GlobalV::RANK_IN_STOGROUP,
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GlobalV::MY_STOGROUP,
155+
GlobalV::NPROC_IN_BNDGROUP,
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GlobalV::RANK_IN_BPGROUP,
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GlobalV::MY_BNDGROUP,
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GlobalV::NPROC_IN_POOL,
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GlobalV::RANK_IN_POOL,
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GlobalV::MY_POOL);

‎source/module_base/global_file.cpp‎

Lines changed: 7 additions & 11 deletions
Original file line numberDiff line numberDiff line change
@@ -153,36 +153,32 @@ void ModuleBase::Global_File::make_dir_out(
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#endif
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}
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156-
std::stringstream ss,ss1;
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// mohan add 2010-09-12
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if(out_alllog)
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{
161-
ss << "running_" << calculation << "_" << rank + 1;
162-
open_log(GlobalV::ofs_running, ss.str(), calculation, restart);
159+
open_log(GlobalV::ofs_running, PARAM.globalv.log_file, calculation, restart);
163160
#if defined(__CUDA) || defined(__ROCM)
164-
open_log(GlobalV::ofs_device, "device" + std::to_string(rank), calculation, restart);
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open_log(GlobalV::ofs_device, "device" + std::to_string(rank) + ".log", calculation, restart);
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#endif
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}
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else
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{
169166
if(rank==0)
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{
171-
ss << "running_" << calculation;
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open_log(GlobalV::ofs_running, ss.str(), calculation, restart);
168+
open_log(GlobalV::ofs_running, PARAM.globalv.log_file, calculation, restart);
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#if defined(__CUDA) || defined(__ROCM)
174-
open_log(GlobalV::ofs_device, "device", calculation, restart);
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open_log(GlobalV::ofs_device, "device.log", calculation, restart);
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#endif
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}
177173
}
178174

179175
if(rank==0)
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{
181-
open_log(GlobalV::ofs_warning, "warning", calculation, restart);
177+
open_log(GlobalV::ofs_warning, "warning.log", calculation, restart);
182178
}
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184180
#ifdef GATHER_INFO
185-
open_log(GlobalV::ofs_info, "math_info_" + std::to_string(rank), calculation, restart);
181+
open_log(GlobalV::ofs_info, "math_info_" + std::to_string(rank) + ".log", calculation, restart);
186182
#endif
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return;
@@ -206,7 +202,7 @@ void ModuleBase::Global_File::open_log(std::ofstream &ofs, const std::string &fn
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// PARAM.globalv.global_out_dir : (default dir to store "*.log" file)
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//----------------------------------------------------------
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std::stringstream ss;
209-
ss << PARAM.globalv.global_out_dir << fn << ".log";
205+
ss << PARAM.globalv.global_out_dir << fn;
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211207
if(calculation == "md" && restart)
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{

‎source/module_base/global_variable.cpp‎

Lines changed: 3 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -18,14 +18,13 @@ namespace GlobalV
1818

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int NPROC = 1; ///< global number of process
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int KPAR = 1; ///< global number of pools
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int KPAR_LCAO = 1; ///< global number of pools for LCAO diagonalization only
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int MY_RANK = 0; ///< global index of process
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int MY_POOL = 0; ///< global index of pool (count in pool)
24-
int MY_STOGROUP = 0;
23+
int MY_BNDGROUP = 0;
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int NPROC_IN_POOL = 1; ///< local number of process in a pool
26-
int NPROC_IN_STOGROUP = 1;
25+
int NPROC_IN_BNDGROUP = 1;
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int RANK_IN_POOL = 0; ///< global index of pool (count in process), my_rank in each pool
28-
int RANK_IN_STOGROUP = 0;
27+
int RANK_IN_BPGROUP = 0;
2928
int DRANK = -1; ///< mohan add 2012-01-13, must be -1, so we can recognize who
3029
///< didn't in DIAG_WORLD
3130
int DSIZE = KPAR;

‎source/module_base/global_variable.h‎

Lines changed: 3 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -28,23 +28,21 @@ namespace GlobalV
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// NAME : DCOLOR( color of each group)
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// NAME : GRANK( index of grid world)
3030
// NAME : GSIZE( number of processors in each grid world)
31-
// NAME : KPAR_LCAO ( global number of pools for LCAO diagonalization only)
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//========================================================================
3332
extern int NPROC;
3433
extern int KPAR;
3534
extern int MY_RANK;
3635
extern int MY_POOL;
37-
extern int MY_STOGROUP;
36+
extern int MY_BNDGROUP;
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extern int NPROC_IN_POOL;
39-
extern int NPROC_IN_STOGROUP;
38+
extern int NPROC_IN_BNDGROUP;
4039
extern int RANK_IN_POOL;
41-
extern int RANK_IN_STOGROUP;
40+
extern int RANK_IN_BPGROUP;
4241
extern int DRANK;
4342
extern int DSIZE;
4443
extern int DCOLOR;
4544
extern int GRANK;
4645
extern int GSIZE;
47-
extern int KPAR_LCAO;
4846

4947
//==========================================================
5048
// NAME : ofs_running( contain information during runnnig)

‎source/module_base/kernels/math_kernel_op.cpp‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -382,11 +382,13 @@ template struct line_minimize_with_block_op<std::complex<float>, base_device::DE
382382

383383
template struct scal_op<double, base_device::DEVICE_CPU>;
384384
template struct axpy_op<std::complex<double>, base_device::DEVICE_CPU>;
385+
template struct axpy_op<double, base_device::DEVICE_CPU>;
385386
template struct gemv_op<std::complex<double>, base_device::DEVICE_CPU>;
386387
template struct gemv_op<double, base_device::DEVICE_CPU>;
387388
template struct gemm_op<std::complex<double>, base_device::DEVICE_CPU>;
388389
template struct gemm_op<double, base_device::DEVICE_CPU>;
389390
template struct dot_real_op<std::complex<double>, base_device::DEVICE_CPU>;
391+
template struct dot_real_op<double, base_device::DEVICE_CPU>;
390392
template struct vector_div_constant_op<std::complex<double>, base_device::DEVICE_CPU>;
391393
template struct vector_mul_vector_op<std::complex<double>, base_device::DEVICE_CPU>;
392394
template struct vector_div_vector_op<std::complex<double>, base_device::DEVICE_CPU>;
@@ -397,8 +399,6 @@ template struct calc_grad_with_block_op<std::complex<double>, base_device::DEVIC
397399
template struct line_minimize_with_block_op<std::complex<double>, base_device::DEVICE_CPU>;
398400

399401
#ifdef __LCAO
400-
template struct axpy_op<double, base_device::DEVICE_CPU>;
401-
template struct dot_real_op<double, base_device::DEVICE_CPU>;
402402
template struct vector_mul_vector_op<double, base_device::DEVICE_CPU>;
403403
template struct vector_div_constant_op<double, base_device::DEVICE_CPU>;
404404
template struct vector_div_vector_op<double, base_device::DEVICE_CPU>;

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