[QE-developers] Large memory requirements for matdyn.f90 for QE versions >6.3

[Holzwarth, Natalie]

Dear QE developers,
       I am a bit rusty in running the phonon codes, but found that with
versions 7.0 and earlier versions 6.6, 6.8 I am getting an "out of memory"
error in running matdyn.f90 for a large system  (54 atoms and 13 q
points).    Our cluster has a maximum memory of 250 gb on a node, so I
could figure out how to run this step.   On the other hand I could use
matdyn.f90 from version 6.3 and it is running within 96 gb of memory.    Is
there a guideline on how to figure out how much memory is needed for these
newer versions of the code or is there a work around?  For a simple test
system with 16 atoms and 8 q points, version 7.0 matdyn.x seems quite OK.
  In case anyone might be interested in examining the particular system for
which the problem appeared, a link to tar.gz file is
https://drive.google.com/file/d/1oJINUxzM48P_ZkRzgcTtZ6YhYoHO2irS/view?usp=sharing.
      Thanks in advance for any suggestions.      Natalie

N. A. W. Holzwarth                                       email:
natalie at wfu.edu
Department of Physics                                  web:
http://www.wfu.edu/~natalie
Wake Forest University                                 phone:
1-336-758-5510
Winston-Salem, NC 27109 USA                     office: Rm. 300 Olin
Physical Lab
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20220609/52b00b13/attachment.html>