From owner-nwchem-users@emsl.pnl.gov Wed Oct 11 17:26:44 2006 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id k9C0QgwP012253 for ; Wed, 11 Oct 2006 17:26:43 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id k9C0QgVl012252 for nwchem-users-outgoing-0915; Wed, 11 Oct 2006 17:26:42 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 3.5 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AY8CAA8oLUWMKAEJDio X-IronPort-AV: i="4.09,297,1157353200"; d="scan'208"; a="6382409:sNHT17607002" From: "Vasiliy S. Znamenskiy" Subject: Re: [NWCHEM] Python again, scanning a geometric variable To: Dunyou Wang Cc: nwchem-users@emsl.pnl.gov X-Mailer: CommuniGate Pro Web Mailer v.4.0.5 Date: Wed, 11 Oct 2006 20:26:38 -0400 Message-ID: In-Reply-To: <452D76BA.1060402@pnl.gov> MIME-Version: 1.0 Content-Type: text/plain; charset="windows-1251"; format="flowed" Content-Transfer-Encoding: 8bit Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Thank you, You are right, interaction of "paste" command with "vi" editor displaces the "end" string, what is the error reason. But I have now the new python surprize. I see in the output file: calculations looks like different parallel processes simultaneously calculate energy for the same geometry. I hoped to have some set of parallel calculations of some set of different geometries, built with some scanning step. The please fragment of output file : Turning off AUTOSYM since SYMMETRY directive was detected! x = 0.60 energy = -78.006804 x = 0.60 energy = -78.006804 x = 0.60 energy = -78.006804 x = 0.60 energy = -78.006804 x = 0.60 energy = -78.006804 x = 0.60 energy = -78.006804 x = 0.60 energy = -78.006804 x = 0.60 energy = -78.006804 x = 0.60 energy = -78.006804 x = 0.60 energy = -78.006804 x = 0.60 energy = -78.006804 x = 0.60 energy = -78.006804 x = 0.60 energy = -78.006804 x = 0.60 energy = -78.006804 x = 0.60 energy = -78.006804 x = 0.60 energy = -78.006804 Turning off AUTOSYM since SYMMETRY directive was detected! x = 0.61 energy = -78.015149 x = 0.61 energy = -78.015149 x = 0.61 energy = -78.015149 x = 0.61 energy = -78.015149 x = 0.61 energy = -78.015149 x = 0.61 energy = -78.015149 x = 0.61 energy = -78.015149 x = 0.61 energy = -78.015149 x = 0.61 energy = -78.015149 x = 0.61 energy = -78.015149 x = 0.61 energy = -78.015149 x = 0.61 energy = -78.015149 x = 0.61 energy = -78.015149 x = 0.61 energy = -78.015149 x = 0.61 energy = -78.015149 x = 0.61 energy = -78.015149 Turning off AUTOSYM since SYMMETRY directive was detected! x = 0.62 energy = -78.021611 x = 0.62 energy = -78.021611 On Wed, 11 Oct 2006 15:56:58 -0700 Dunyou Wang wrote: >Dear Vasiliy, > >Please don't just cut and paste the format in the manual. > If you delete the indentation in front of the >directives, it will work fine. > >Best >Dunyou > >Vasiliy S. Znamenskiy wrote: >>Hi, >> >>Phyton example from manual gives error. What is the >>reason, who knows? >>See please error message: >>------------------------------------------------------------------------ >> python_input: indentation must be >= that of first line >> 4 >> ------------------------------------------------------------------------ >> ------------------------------------------------------------------------ >> current input line : >> 13: python >> >> >>See please example "37.3.4 Scanning a geometric >>variable": >> >> python >> geometry = ''' >> geometry noprint; symmetry d2h >> C 0 0 %f; H 0 0.916 1.224 >> end >> ''' >> x = 0.6 >> while (x < 0.721): >> input_parse(geometry % x) >> energy = task_energy('scf') >> print ' x = %5.2f energy = %10.6f' % (x, energy) >> x = x + 0.01 >> end >> >> basis; C library 6-31g*; H library 6-31g*; end >> >> print none >> >> task python >> Vasiliy S. Znamenskiy Cell Phone: 1(917)532-4377 Work Phone: 1(212)650-6034 Fax: 1(212)650-6107 Marshak Science Building J-1130 Convent Avenue & 138th Stret New York, New York 10031 http://web.sci.ccny.cuny.edu/~znamensk