run yambo-1

Run-time issues concerning Yambo that are not covered in the above forums.

Moderators: Daniele Varsano, andrea marini, Conor Hogan, myrta gruning

run yambo-1

Postby samaneh » Sun Jun 01, 2014 11:55 am

Hi there,
I want to know how can I use -npool option (what is the command line with using mpirun -np .. yambo)??
2- I want to know if I did not have any output, is it possible to estimate the computational runtime or memory needed for a system including
12 atoms in unit cell???
since I run yambo for tio2 structure with 1 core and 12Gb memory and also with 4 cores and 8Gb memory/core (mpirun -np 4 yambo)
but it didn't run!!!!
I've attached the needed files.
S. Ataei, PhD student of Condensed Matter Physics, University of Tehran, Iran
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S. Ataei, PhD student at University of Tehran, Iran.
Posts: 165
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Re: run yambo-1

Postby Daniele Varsano » Sun Jun 01, 2014 1:36 pm

Dear Samaneh,
once you have compiled yambo in parallel it works in mpi environment, if you have problem to run it with mpirun it should be a problem of your mpirun script/environment. Normally it works with mpirun -np #number_cpu. You do not have post what kind of error you experience so here I cannot help you.
The computational runtime and memory usage it strongly depend on what kind of calculation you want to perform and parameter used to do the calculation, so you cannot not know it before trying to perform the calculation. In your case from the report it looks you need to use more memory than you have, you can try to reduce the EXXRLvcs in your input file.

PS: please there is not need to submit the same post twice.
PS2: you can fill your signature in your profile, thus avoiding to have to write your signature on each post.
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
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Daniele Varsano
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