[Pw_forum] problems with pp.x for parallel processing

[GAO Zhe]

In my opinion, the easiest way to solve this problem is to add wf_collect=.t. in nscf calculation "input" file, then use pp.x <input >output without parallelism.


--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea




At 2011-10-08 02:09:04,"Natalia Pavlenko" <natalia at npavlenko.com> wrote:
>I tried two different possibilities: first, I used the same number of pools ("-npool 2") in nscf and in pp.x. In this case I received the message:
>-------------
>from local_dos : error #         1
>     problems with xk_pool
>------------------
>Second, I tried to run pp.x without setting the option npool
>(just pp.x < case_rho.in > case_rho.out), in this case I get the following message after the crash:
>------------------
>from postproc : error #         1
>pw.x run with a different number of pools. Use wf_collect=.true.
>-------------------
>
>Best regards, N. Pavlenko
>Dr. Natalia Pavlenko
>Institute for Condensed Matter Physics,
>Lviv, Ukraine
>
>Tel.: +38-0322-707401
>Fax: +38-0322-761158
>
>
>
>--- On Fri, 10/7/11, Paolo Giannozzi <giannozz at democritos.it> wrote:
>
>> From: Paolo Giannozzi <giannozz at democritos.it>
>> Subject: Re: [Pw_forum] problems with pp.x for parallel processing
>> To: "PWSCF Forum" <pw_forum at pwscf.org>
>> Date: Friday, October 7, 2011, 10:40 AM
>> 
>> On Oct 7, 2011, at 18:19 , Natalia Pavlenko wrote:
>> 
>> > I am trying to calculate charge density plots using
>> pp.x for 8  
>> > parallel
>> > processors. The scf and nscf calculations are
>> successfully finished.
>> > With pp.x, I receive the following warning after the
>> CRASH:
>> 
>> you didn't try to run on a diferent number of pools from
>> the one
>> used in the nscf calculation?
>> 
>> P.
>> ---
>> Paolo Giannozzi, Dept of
>> Chemistry&Physics&Environment,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>> 
>> 
>> 
>> 
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