From owner-nwchem-users@emsl.pnl.gov Tue Feb 12 08:56:49 2008 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id m1CGumcg005086 for ; Tue, 12 Feb 2008 08:56:49 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m1CGumWx005085 for nwchem-users-outgoing-0915; Tue, 12 Feb 2008 08:56:48 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-IronPort-AV: E=Sophos;i="4.25,341,1199692800"; d="scan'208";a="66535286" Message-ID: <47B1CFC6.2070306@pnl.gov> Date: Tue, 12 Feb 2008 08:56:38 -0800 From: Dunyou Wang User-Agent: Thunderbird 2.0.0.9 (X11/20071031) MIME-Version: 1.0 To: Txema Mercero CC: nwchem-users@emsl.pnl.gov Subject: Re: [NWCHEM] Problems with parallel PSPW References: <200802111318.35599.jm.mercero@ehu.es> <200802111712.34416.jm.mercero@ehu.es> <47B0ADE1.70909@pnl.gov> <200802120915.03615.jm.mercero@ehu.es> In-Reply-To: <200802120915.03615.jm.mercero@ehu.es> Content-Type: text/plain; charset=iso-8859-15 Content-Transfer-Encoding: 8bit X-OriginalArrivalTime: 12 Feb 2008 16:56:38.0889 (UTC) FILETIME=[3BFC0D90:01C86D98] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk That flag only functions in the nwpw module. Other modules won't be affected by it. So you don't need a separate binary for it. --Dunyou Txema Mercero wrote: > Thanks Dunyou for your email! > > I will try it, but how can I set up USE_MPIF4=yes only for the > NWPW module? > >> 2. set up USE_MPIF=yes, then you have to set up USE_MPIF4=yes for NWPW >> module > > It means I should create a different nwchem binary for NWPW calculations? > > Monday 11 February 2008-ean, Dunyou Wang-k idatzi zuen: >> Hi Txema, >> >> On a 64-bit machine with 32 bit integer MPI, there are tow ways to solve >> your problem there: >> >> 1. unset USE_MPIF, (or set it up; but link NWPW with a 64-bit integer >> MPI libs) > >> Hope this helps >> Dunyou >> >> Txema Mercero (En) wrote: >>> Thanks Jorg for your message. >>> >>> Monday 11 February 2008-ean, Jörg Saßmannshausen-k idatzi zuen: >>>> Dear Txema Mercero , >>>> >>>> what happens if you don't use: >>>> setenv USE_MPIF y >>> I have not tried this, but that is how I compiled nwchem 5.0 and it works >>> fine. May it help if I do not define USE_MPIF ? >>> >>>> and how did you submit your job? With MPI you need to specify some kind >>>> of 'hostlist' so MPI 'knows' which hosts to use. Different MPI >>>> implementation do that differently, so here you have to consult your >>>> documentation. >>> It is not a mpirun syntax problem. I am ware of that. Note that I can run >>> properly for instance and mp2, or DFT geometry optimization in 2/4 >>> processors (on a single node) and many other mpi based programs >>> properly. >>> >>>> It appears to me as if you did not start your run properly. Usually that >>>> would be something like: >>>> >>>> mpiexec [options] [executable program] input.data >>>> >>>> Just some quick sentiments. >>>> >>>> Best wishes >>>> >>>> Jörg > > >