unexpected crash

[dagosta]

Dear All,

I have a problem with ph_mat.x -- I perform the calculation for Graphene in the example and when the code is writing graphene.elph it crashes after having written a partial file. It seems like the code is trying to access a part of memory that is not allocated properly. This seems to me a racing problem as sometimes the codes complete properly. I have compiled QERaman with intel2023b and 2021b and I see the same problem with both. I have also tried to run the code on a single node or on many nodes with no avail. What could I do?

I cannot attach the files here because they are definitely too big. Here are the last lines of graphene.elph

8 7 4 6.6532 5.7896 111.7800199250 0.5506631675E+02 -0.4994465981E+02 0.2319116634E+02
8 7 5 6.6532 5.7896 190.7971651906 0.2825997198E-02 0.2784572840E-02 0.4820936226E-03
8 7 6 6.6532 5.7896 190.7972722422 0.9423265667E-01 0.7785956205E-01 -0.5308184416E-01
8 8 1 6.6532 6.6532 7.6098015462 0.5577991238E+00 -0.5577991191E+00 0.7288811230E-04
8 8 2 6.6532 6.6532 8.4043940938 0.4738863048E-01 0.4738767733E-01 0.3005634559E-03
8 8 3 6.6532 6.6532 8.4072867314 0.7367899399E-02 0.7367862756E-02 -0.2319834894E-04
8 8 4 6.6532 6.6532 111.7800199250 0.1579336266E+00 -0.1579336265E+00 -0.2212638027E-05
8 8 5 6.6532 6.6532 190.7971651906 0.3107427966E+02 0.3107427966E+02 -0.4547293922E-04
8 8 6 6.6532 6.6532 190.7972722422 0.2901286694E+02 0.2901286694E+02 0.1861962995E-04
0.0000000 0.0000000 0.0000000 0.0000000 0538976304

The last line cannot be correct.

[nguyen-group]

Hi Dagosta,

It is not easy for me to check by looking at this.
Could you give me the input files or could you change the number of k-point in scf.in the file to see what happens?

Best,
Nguyen

[dagosta]

Dear Nguyen,I will check with different k-point meshes in the scf.in and let you know. Cheers,Roberto——Roberto D’Agosta, PhDOn 4 Mar 2024, at 22:42, Quantum Materials @ Tohoku University ***@***.***> wrote: Hi Dagosta, It is not easy for me to check by looking at this. Could you give me the input files or could you change the number of k-point in scf.in the file to see what happens? Best, Nguyen —Reply to this email directly, view it on GitHub, or unsubscribe.You are receiving this because you authored the thread.Message ID: ***@***.***>