[QE-users] Large input files and pw.x

[Aaron Friesz]

That cleared that particular issue right up.  Is there any general info on
running large cells that might shed light on the other problems and
bottlenecks you hinted at?

On Mon, Jan 18, 2021 at 12:24 PM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> pw.x -in input will likely solve your issue, but with such a large cell,
> you will hit all kinds of problems and bottlenecks.
>
> Paolo
>
>
> On Mon, Jan 18, 2021 at 7:38 PM Aaron Friesz <friesz at usc.edu> wrote:
>
>> I have a fairly large system that (~34k atoms) that I'm attempting to
>> use.  The input file to pw.x is about 1.8 MB with all of the atomic
>> locations listed out and I think this is giving the program issues on my
>> cluster.  Reason being that I have a smaller example that will run with no
>> problem, but when I attempt to run this larger file with the same setup on
>> my infrastructure.  I am providing the input using 'pw.x < input > output'
>> as I learned in the tutorials.
>>
>> So my question:  Is there a better way to input a large structure such as
>> this?
>>
>> Thanks for any suggestions or help,
>>
>> Aaron
>>
>>
>>
>> For those that are curious, my errors are as follows:
>>
>> [proxy:0:0 at d11-28.hpc.usc.edu] HYD_pmcd_pmip_control_cmd_cb
>> (pm/pmiserv/pmip_cb.c:921): process reading stdin too slowly; can't keep up
>> [proxy:0:0 at d11-28.hpc.usc.edu] HYDT_dmxu_poll_wait_for_event
>> (tools/demux/demux_poll.c:77): callback returned error status
>> [proxy:0:0 at d11-28.hpc.usc.edu] main (pm/pmiserv/pmip.c:200): demux
>> engine error waiting for event
>> [mpiexec at d11-28.hpc.usc.edu] control_cb (pm/pmiserv/pmiserv_cb.c:208):
>> assert (!closed) failed
>> [mpiexec at d11-28.hpc.usc.edu] HYDT_dmxu_poll_wait_for_event
>> (tools/demux/demux_poll.c:77): callback returned error status
>> [mpiexec at d11-28.hpc.usc.edu] HYD_pmci_wait_for_completion
>> (pm/pmiserv/pmiserv_pmci.c:196): error waiting for event
>> [mpiexec at d11-28.hpc.usc.edu] main (ui/mpich/mpiexec.c:336): process
>> manager error waiting for completion
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> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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