>Message: 3 >Date: Thu, 24 Sep 2009 08:52:09 +0200 >From: Gabriele Sclauzero <sclauzer at sissa.it> >Subject: Re: [Pw_forum] Pw_forum Digest, Vol 27, Issue 76 >To: PWSCF Forum <pw_forum at pwscf.org> >Message-ID: <4ABB1719.7090605 at sissa.it> >Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > > >wangqj1 wrote: >> >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 . > >I think so. Maybe you have problems with lack of memory or very slow disk >access (as >already pointed by previous responses). Have you tried running with smaller >system, or >increasing the number of processors, or using local scratch file system,...?
I had running with smaller system use R & G space division,it runs quickly and soon finished the task .When I run bigger system (48 atoms),it turns up the phenomena as I said last letter. >> When use K-point parallel ,it runs well. > >Can you specify better the conditions on which it runs well? What does it mean >that you >use "K-point parallel"? I mean only I use K-points division,the big system can runs ,but very slow. > >> >>> >>>> 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) ? >> > >In case of doubt (like yours), always specify it. It makes no harm, and it >ensures that >you're not running into troubles because of unwanted threads proliferation. > >HTH > >GS > > >P.S.:Please, always sign your mails and put affiliation. It is not difficult >to let it be >done automatically by your (web)mail program. >Personally, I don't even like seeing mail which use the username as display >name in the >mail header, instead of the full (real) name... but that's my opinion. > Thank you ! Best regard -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090924/765882c4/attachment-0001.htm