[Pw_forum] pp.x getting stuck, taking long time

[Henry J Seeley]

Thank you for the response,

By running many, I mean on the order of 100-1000 individual pp.x inputs 
run in series from a looping script. I'm using ILDOS through many small 
energy intervals to generate spatial maps of the LDOS for a system. I've 
tried looking at PDOS boxes as an alternative, since I am interested in 
getting better energy resolution than spatial resolution, but I had some 
difficulty understanding how to generate boxes for the specific spatial 
locations I was interested in. Maybe there is an easier way to 
accomplish this?

I will try running on just one processor, perhaps that is the issue. I 
will also consult with the administrators for the cluster I am using.

Thank you again,
Hank Seeley


On 2015/10/26 03:24, Giovanni Cantele wrote:
> I would say that not enough information is included in your message.
> 
> What do you mean with “running many of them”? Maybe including several 
> pp.x
> executions in a single submission file for a queuing system? In the
> case, it might be
> that the problem is not with pp.x but with the system where you are
> running it, or else
> that you are using too many cpus for the execution that requires just
> one (for example
> several weeks ago it was reported a similar problem running average.x
> on many cpus, that
> was simply solved by running it on just one cpu).
> 
> Giovanni
> 
> 
>> On 25 Oct 2015, at 01:59, Henry J Seeley <hseeley at uoregon.edu> wrote:
>> 
>> Dear Users,
>> 
>> I've been using pp.x to obtain ILDOS/PDOS/PSI^2 information, and I'm a
>> little surprised by how long it takes for the processing to finish. 
>> I've
>> used a variety of the pp.x features, and although each pp.x takes only 
>> a
>> couple minutes to finish, when running many of them to obtain 
>> specialty
>> information I find myself waiting days.
>> The processing gets stuck between the outputs:
>> 
>> "     negative rho (up, down):  1.581E-03 0.000E+00"
>> 
>> and
>> 
>> "     negative rho (up, down):  1.581E-03 0.000E+00".
>> 
>> I'm sorry if this isn't enough information to solve this issue, but 
>> I'm
>> hoping this is a simple fix for something I'm overlooking.
>> 
>> Thank you for your help,
>> Hank Seeley
>> PhD student, chemistry
>> University of Oregon
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> 
> 
> 
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