From owner-nwchem-users@emsl.pnl.gov Tue Aug 31 13:57:34 2004 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id i7VKvYcF024886 for ; Tue, 31 Aug 2004 13:57:34 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id i7VKvYnA024885 for nwchem-users-outgoing; Tue, 31 Aug 2004 13:57:34 -0700 (PDT) Date: Tue, 31 Aug 2004 16:55:22 -0400 From: Vasiliy Znamenskiy Subject: Re: the output of forces In-reply-to: To: "Vorpagel, Erich R" , Vasiliy Znamenskiy Cc: nwchem-users@emsl.pnl.gov Message-id: MIME-version: 1.0 X-Mailer: CommuniGate Pro Web Mailer v.4.0.5 Content-type: text/plain; charset=windows-1251; format=flowed Content-transfer-encoding: 8bit Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk I have checked *.out files. There is not in *.out files any data which looks like forces of atoms. May be this options ("record sforc" or "print forces" ) doesn't work? In *.output.* files I see some "gradient" columns. Is this data the forces? See: RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 H 1.266116 -2.570027 -12.680061 0.029277 -0.007735 -0.025774 On Tue, 31 Aug 2004 12:47:33 -0700 "Vorpagel, Erich R" wrote: >Greetings Vasiliy, > >The data in the "record" command writes the information >to a separated >output file with the .out extension. >The file is named based on the "system" name given, for >example >qjd_md002.out > >As long as you are using the /home/scicons/bin/llnw >script to submit the >job on MPP2, >these .out files should be copied from the local /scratch >space on the >"head node" which >is the one that does all the I/O for MD. > >Erich > >-----Original Message----- >From: owner-nwchem-users@emsl.pnl.gov >[mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of >Vasiliy Znamenskiy >Sent: Monday, August 30, 2004 7:57 PM >To: nwchem-users@emsl.pnl.gov >Subject: the output of forces > > >Hi, > >I'd like to see forces? >I have used: >... > record rest 1 prop 1 coord 1 sforc 1 > load pairs 1 size 0.75 > mwm 4550 > print step 1 stat 1 forces 1 >... > >However i didn't find forces in any output files. > >What is wrong? > >Thank you, >Vasiliy > >