[Pw_forum] Gathering 3-d arrays across pools using QE's mp_sum

[Vahid Askarpour]

Dear QE Users,

I am working on some modifications to the QE-6.0 code using symmetry. When I try to combine a 3-D array scattered across nodes, I use the following:

output(3,nbnds,(k_pool*pool_id+1:k_pool*pool_id+k_pool))=input(3,nbnds,1:k_pool)

Here, nbnds is the number of bands, k_pool is the number of k points/pool, and pool_id is the id of the pool. Here I am assuming the the number of k points is divisible by the number of pools.

Then I call mp_sum(output,inter_pool_comm) to put all the segments of input across the nodes  into one output file.

When I run the modified QE code in parallel, the output file is different from the serial run.

Does the QE's mp_sum allow the above operation for a three-D array?

Any hints or suggestions would be greatly appreciated.

Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University,
Halifax, NS, Canada