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

[Paolo Giannozzi]

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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