Yambo Community Forum

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

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. I do not know what it is happening.
You can try to assign the dimension of the matrix in Ry, e.g.
than moving to larger values and see if it runs correctly.

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