BAD TERMINATION when output

[Shen-Zhen-Xiong]

Describe the bug

case_Cr3Te4.tar.gz
There are some core dumps while output the results. the error message is:

terminate called after throwing an instance of 'std::out_of_range'
what(): map::at

Expected behavior

No response

To Reproduce

No response

Environment

No response

Additional Context

No response

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[mohanchen]

We will take a closer look

[dyzheng]

@Shen-Zhen-Xiong I think it maybe caused by one of these three settings:

out_mul                         1
out_mat_hs2                    1
out_mat_t                      1
out_mat_r                      1

can you check that?

[Shen-Zhen-Xiong]

@dyzheng Thx, I will try to test these settings

[Shen-Zhen-Xiong]

@dyzheng while out_mat_t 1, it is error

[DirtRain]

I used abacus-v3.9.0 compiled with oneapi-2024.0.1, and I found that setting out_mul 1 would also cause a segmentation fault at the end of the calculation.

[YuLiu98]

It seems that out_mat_t can be executed successfully with ONLY one core.
And I find that multi-core will cause the map smat.at(R_coor) to not find the corresponding key R_coor.

count = 0;
    for (auto& R_coor: all_R_coor) {
        int dRx = R_coor.x;
        int dRy = R_coor.y;
        int dRz = R_coor.z;

        if (nonzero_num[count] == 0) {
            count++;
            continue;
        }

        if (!reduce || GlobalV::DRANK == 0) {
            if (binary) {
                ofs.write(reinterpret_cast<char*>(&dRx), sizeof(int));
                ofs.write(reinterpret_cast<char*>(&dRy), sizeof(int));
                ofs.write(reinterpret_cast<char*>(&dRz), sizeof(int));
                ofs.write(reinterpret_cast<char*>(&nonzero_num[count]),
                          sizeof(int));
            } else {
                ofs << dRx << " " << dRy << " " << dRz << " "
                    << nonzero_num[count] << std::endl;
            }
        }

        output_single_R(ofs, smat.at(R_coor), sparse_thr, binary, pv, reduce);
        ++count;
    }