[Pw_forum] Pw_forum Digest, Vol 27, Issue 76

[wangqj1]

>Message: 2
>Date: Wed, 23 Sep 2009 15:06:07 +0200
>From: "Lorenzo Paulatto" <paulatto at sissa.it>
>Subject: Re: [Pw_forum] Pw_forum Digest, Vol 27, Issue 74
>To: "PWSCF Forum" <pw_forum at pwscf.org>
>Message-ID: <op.u0pn0hl7a8x26q at paulax>
>Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes
>
>In data 23 settembre 2009 alle ore 14:12:53, wangqj1 <wangqj1 at 126.com> ha  
>scritto:
>>> /home/wang/bin/pw.x -npool 8 -in ZnO.pw.inp>ZnO.pw.out
>> It only print the output heander and not have iteration .

>Maybe?it's?not?reading?the?input?at?all!?You?should?specify?the?full?path??
>to?you?input?file,?e.g.
>???mpirun?...?bin/pw.x?-in?/where/is/is/ZnO.pw.inp
>just?to?be?sure.

The output file is as following:
 Program PWSCF     v.4.0.1  starts ...
     Today is  24Sep2009 at  8:49:30
      Parallel version (MPI)
      Number of processors in use:       8
     R & G space division:  proc/pool =    8
      For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
 .....................................................................
      Initial potential from superposition of free atoms
      starting charge  435.99565, renormalised to  436.00000
      Starting wfc are  254 atomic +    8 random wfc
It seems that it had read the input file  .When use K-point parallel ,it runs well.

>
>>?I?am?not?the?supperuser,I?don't?know?how?to?Set?the?environment?variable??
>>?OPEN_MP_THREADS?to?1,I?can't?find?where?is?OPEN_MP_THREADS??
>
>You?don't?need?to?be?super-user?(nor?supper-user?;-)?to?set?an?environment??
>variable,?you?only?have?to?add
>??export?OMP_NUM_THREADS=1
>in?your?PBS?script,?before?calling?mpirun.?To?be?sure?it's?propagated?to??
>all?the?processors?add?the?option
>??-x?OMP_NUM_THREAD
>to?mpirun?arguments?(BEFORE?pw.x).
I want to know whether it is necessary to set environment?variable OPEN_MP_THREADS?(I installed MPICH2 not OPENMPI) ?
Thanks very much for your help !
Best regards
?
?
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