Transport calculations are stopped by a bug- vasp-6.6

Problems running VASP: crashes, internal errors, "wrong" results.


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namsusi
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Transport calculations are stopped by a bug- vasp-6.6

#1 Post by namsusi » Fri Jun 19, 2026 1:40 pm

Dear developers,
I got a bug when doing transport calculations on VASP-6.6.0, so the calculation stopped.
Could you please help me to figure out what it is and how I can fix it?
I am not sure if it is an error due to the input file or due to a memory issue.
I attached the input files below for your reference.

I appreciate your support very much
Benjamin
------------------------------------------------------
[compute-3-2:13040] osc_ucx_component.c:375 Error: OSC UCX component priority set inside component query failed

-----------------------------------------------------------------------------
| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: wave_window.F at line: 469 |
| |
| Invalid rank 0 ib: 7 ik: 8 is: 1 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
Proc: [[60449,1],0]
Errorcode: 1

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
prterun has exited due to process rank 0 with PID 0 on node compute-3-2 calling
"abort". This may have caused other processes in the application to be
terminated by signals sent by prterun (as reported here).
--------------------------------------------------------------------------

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hongocnam
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Joined: Thu May 02, 2024 8:36 pm

Re: Transport calculations are stopped by a bug- vasp-6.6

#2 Post by hongocnam » Fri Jun 19, 2026 3:45 pm

After rechecking, I suppose it might be related to a parallel issue.
The calculation got such an error since I used "mpirun -np 16".
The error is solved by switching to a serial calculation.

Any suggestion to solve this parallel issue is appreciated.

Many thanks,
Benjamin


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