BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES

[joydev.asadtala]

Dear developer,

I am doing the optics calculation using ALDA kernel.
For
FxcGRLc= 10 RL # [TDDFT] XC-kernel RL size
NGsBlkXd= 10 RL # [Xd] Response block size

the calculation exit with out any error. But when i increasing the value of FxcGRLc & NGsBlkXd, I am getting the below error message.

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 195578 RUNNING AT n41
= EXIT CODE: 9
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
Intel(R) MPI Library troubleshooting guide:
https://software.intel.com/node/561764
===================================================================================

Is this for memory problem issue?

I am attaching all the input files.

Best,
Joydev De
PhD student, NISER, India

[Daniele Varsano]

Dear Joydev,
it is possible it is a memory problem, but it seems also from the LOG that yambo wants to consider much more than 100RL.

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[PARALLEL distribution for RL vectors(X) on 4 CPU] Loaded/Total (Percentual):1605/11449(14%)

I do not know what it is happening.
You can try to assign the dimension of the matrix in Ry, e.g.

Code: Select all

FxcGRLc= 1            Ry      # [TDDFT] XC-kernel RL size
NGsBlkXd= 1            Ry      # [Xd] Response block size

than moving to larger values and see if it runs correctly.

Other option, is to solve the TDDFT equation in transition space:

Code: Select all

yambo -o b -k alda -y h  

In this way, you do not need to specify the dimension of the kernel as all G vectors are automatically taken into consideration and you do not need to solve the Dyson equation for all the frequencies.

Best,
Daniele