Hello Philipp, I attach the makefiles I'm using, both for parallel and serial compilation.
I hope it helps, Pablo On Mon, May 12, 2008 at 2:05 PM, "Dipl. Phys. Ph. Plänitz" <[EMAIL PROTECTED]> wrote: > Hello Mr. Aguado, > > many thanks for your reply. Can you be so kind to send me your Makefile > for the pathf90-2.4? Maybe their is an error in the mathlib we used. > > Regards, > Plänitz > > Am 09.05.2008 um 17:35 schrieb Pablo Aguado: > > > > > > Hello, > > > > I'm currently running in two different computers with different > > architecture, in the first one I compile SIESTA (2.0) with pathf90-2.4 > > and in the second one I use XLF compiler. In the tests I've carried > > out I get the same ion-ion energy. At the end of the DM > > self-consistency the differences between the KS energies are smaller > > than 0.0001eV for a unit cell with 200 atoms. The energy > > decompositions at the end of the calculation are: > > > > PATHSCALE > > siesta: Program's energy decomposition (eV): > > siesta: Eions = 245132.475358 > > siesta: Ena = 39351.839523 > > siesta: Ekin = 77436.202713 > > siesta: Enl = -12953.612720 > > siesta: DEna = -995.146692 > > siesta: DUscf = 349.061950 > > siesta: DUext = 0.000000 > > siesta: Exc = -25160.628876 > > siesta: eta*DQ = 0.000000 > > siesta: Emadel = 0.000000 > > siesta: Ekinion = 0.000000 > > siesta: Eharris = -167104.712268 > > siesta: Etot = -167104.759460 > > siesta: FreeEng = -167104.776263 > > > > XLF > > siesta: Program's energy decomposition (eV): > > siesta: Eions = 245132.475358 > > siesta: Ena = 39351.839523 > > siesta: Ekin = 77436.199200 > > siesta: Enl = -12953.597044 > > siesta: DEna = -995.156071 > > siesta: DUscf = 349.059390 > > siesta: DUext = 0.000000 > > siesta: Exc = -25160.629066 > > siesta: eta*DQ = 0.000000 > > siesta: Emadel = 0.000000 > > siesta: Ekinion = 0.000000 > > siesta: Eharris = -167104.712268 > > siesta: Etot = -167104.759427 > > siesta: FreeEng = -167104.776231 > > > > > > On Fri, May 9, 2008 at 11:41 AM, Dipl.-Phys. Philipp Plänitz > > <[EMAIL PROTECTED]> wrote: > > > > > Hello, > > > > > > we found a bug where compiling Siesta-2.0 [1] with pathf90-3.1 results > > > in a wrong values for the ion-ion energy and ion-electron energy. > > > > > > Convergence is normal (same number auf steps and so on) and also the > > > result for electron-electron interaction is correct. So we think > > > the Self Constance Procedure and Wave Functions are correct. > > > > > > We compared the result with binaries produced by gnu compiler and intel > > > one. This bug only happens for the pathscale compiler. Does anybody > > > seen this bug also? > > > > > > The behaviour is for serial and mpich version the same. > > > > > > Please find the make-file attached - is there an error in the way > > > we did the compilation with pathscale? > > > > > > Somehow .. in the first mail body was missing ... sorry for this! > > > > > > MfG > > > Plänitz > > > > > > > > > > > > -- > > ----------------------------------------------------------- > > Pablo Aguado Puente > > [EMAIL PROTECTED] > > ------------------------------------------------------------ > > > > > > > ----------------------------------------------- > > > GWT-TUD GmbH - Geschäftsstelle Chemnitz > Projektgruppe Materialberechnungen > > Annaberger Straße 240 > 09125 Chemnitz > > Telefon: 0371 5347591 > Email: [EMAIL PROTECTED] > Internet: http://www.matcalc.de > > > Geschäftsführer: Dr. Reinhard Kretzschmar, Reinhard Sturm > Die GWT-TUD GmbH ist eingetragen beim Amtsgericht Dresden - HRB: 13 840 > -- ----------------------------------------------------------- Pablo Aguado Puente [EMAIL PROTECTED] ------------------------------------------------------------
arch.make-parallel
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arch.make-serial
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