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fix stuck in out_chg #5603

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Merged
merged 2 commits into from
Nov 26, 2024
Merged

fix stuck in out_chg #5603

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c76845a
fix stuck in out_chg
Qianruipku Nov 25, 2024
308c983
Merge branch 'develop' into develop
Qianruipku Nov 25, 2024
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3 changes: 0 additions & 3 deletions source/module_hamilt_pw/hamilt_pwdft/parallel_grid.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -355,7 +355,6 @@ void Parallel_Grid::reduce(double* rhotot, const double* const rhoin)const
// send the Barrier command.
if(GlobalV::MY_POOL!=0)
{
MPI_Barrier(MPI_COMM_WORLD);
return;
}

Expand Down Expand Up @@ -407,8 +406,6 @@ void Parallel_Grid::reduce(double* rhotot, const double* const rhoin)const

delete[] zpiece;

MPI_Barrier(MPI_COMM_WORLD);

return;
}
#endif
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2 changes: 1 addition & 1 deletion source/module_io/write_cube.cpp
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Expand Up @@ -35,7 +35,7 @@ void ModuleIO::write_vdata_palgrid(
// reduce
std::vector<double> data_xyz_full(nxyz); // data to be written
#ifdef __MPI // reduce to rank 0
if (my_pool == 0)
if (my_pool == 0 && GlobalV::MY_STOGROUP == 0)
{
pgrid.reduce(data_xyz_full.data(), data);
}
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1 change: 1 addition & 0 deletions tests/integrate/107_PW_OK/INPUT
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Expand Up @@ -11,6 +11,7 @@ pseudo_dir ../../PP_ORB
ecutwfc 20
scf_thr 1e-8
scf_nmax 100
kpar 2

out_chg 1
dft_functional scan
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