From owner-nwchem-users@emsl.pnl.gov Mon Jul 19 07:47:20 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 i6JElKHQ010441 for ; Mon, 19 Jul 2004 07:47:20 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id i6JElJcc010440 for nwchem-users-outgoing; Mon, 19 Jul 2004 07:47:19 -0700 (PDT) Date: Mon, 19 Jul 2004 07:47:10 -0700 (PDT) From: brown@uci.edu Subject: Re: QMD -- quantum mechanical dynamics problem/bug In-reply-to: <40FB95E0.6090700@pnl.gov> To: Edoardo Apra` Cc: nwchem-users@emsl.pnl.gov Message-id: <54474.69.19.254.1.1090248430.squirrel@webmail-test.es.uci.edu> MIME-version: 1.0 Content-type: text/plain; charset=iso-8859-1 User-Agent: SquirrelMail/1.4.2 X-NACS_ES-MailScanner: No viruses found References: <40FB95E0.6090700@pnl.gov> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by odyssey.emsl.pnl.gov id i6JElJHQ010437 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear Edoardo, These are the examples that come with NWChem 4.6. Eric P.S. I have also modified it, before I run, to use no symmetry. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ bash-2.05a$ cat h2o_scf.nw start h2o_scf geometry units au O 0.00000000 0.00000000 0.24029800 H 0.00000000 1.43256600 -0.96119100 H 0.00000000 -1.43256600 -0.96119100 end basis noprint H library sto-3g O library sto-3g end scf thresh 1.e-10 print none end gradients print none end md system h2o_scf equil 0 data 10 step 0.0005 print step 1 stat 10 record scoor 1 prop 1 test 10 end task scf dynamics ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > Eric > could you please post your input file, too? > Thanks, Edo > > Eric Brown wrote: > >> Dear NWChem Users, >> >> This is probably a bug report, but I post it to the list. I >> am trying >> to run the QMD examples in the NWChem 4.6 distribution. I keep getting >> errors like: >> >> Sum of atomic energies: -74.71095592 >> >> ERROR: geometry tag He (Helium) is an atom but has no functions in >> basis "ao basis" >> ERROR: only bq* centers can have no functions >> >> ------------------------------------------------------------------------ >> bas_geobas_build: basis/geometry mismatch 0 >> >> ------------------------------------------------------------------------ >> >> ------------------------------------------------------------------------ >> current input line : >> 31: task scf dynamics >> >> ------------------------------------------------------------------------ >> >> ------------------------------------------------------------------------ >> There is an error in the specified basis set >> >> ------------------------------------------------------------------------ >> >> after the first SCF cycle. This happens for all of the examples, and >> files that I have constructed myself, and for which an actual SCF >> calculation works. >> >> Any and all workarounds would be appreciated! >> >> Best regards, >> >> Eric >> >> P. S. I have tried on Red Hat Linux 7.3 gcc 2.95 / g77, icc/ifc, gcc >> 3.4.1 / g77, and Mac OS X gcc/g77 from fink , gcc/xlf. >> >> >> >> > > -- > Edoardo Aprà - PNNL - Battelle Blvd - Richland, WA 99352, MS K8-91 > Tel +1-509-376-1280 Fax +1-509-376-0420 > > > >