From owner-nwchem-users@emsl.pnl.gov Wed Apr 12 17:37:24 2006 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.6/8.13.6) with ESMTP id k3D0bO4C015190 for ; Wed, 12 Apr 2006 17:37:24 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.6/8.13.6/Submit) id k3D0bOLi015189 for nwchem-users-outgoing-0915; Wed, 12 Apr 2006 17:37:24 -0700 (PDT) Date: Wed, 12 Apr 2006 20:37:27 -0300 From: JunJun Liu Subject: [NWCHEM] dimension msa too small? To: nwchem-users@emsl.pnl.gov Message-id: MIME-version: 1.0 Content-type: text/plain; format=flowed; delsp=yes; charset=utf-8 Content-transfer-encoding: 8bit DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=beta; d=gmail.com; h=received:date:to:subject:from:content-type:mime-version:content-transfer-encoding:message-id:user-agent; b=Wm0BDCCW7wQkAEBLNdzuZ5TM4S37X/3Jtdupi4J/Rg6eWCaTjR9F2xVeAo8nRWEy3bov0Q0F5lejiE9vl1pvEZrPRaNcGV8oav602bE3ZRTu4aBLWnIH0e7G07BMlNV7PfSbVIc8ypCRVs9wERzJTRkyAFy090aMJw8uz02IDx8= User-Agent: Opera Mail/9.00 (Linux) Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi all, I'm doing a QM/MM calculation by using the compiled MPI program and get the following error message just after QM/MM module starts: ===== **************************************************** * NWChem QM/MM Interface Module * * * * Developed Marat Valiev 2004 * **************************************************** QM/MM Interface Parameters -------------------------- reference energy qmmm:uqmatm 0.000000 <--- Warning zero value is not advisable !!! bqzone radius qmmm:bqzone 0.900000 fixed link bonds qmmm:fixlinks F excluded bq's qmmm:bq_exclude none link atom type qmmm:linkatm hydrogens optimization region qmmm:optimization qm ecp on link atoms qmmm:link_ecp auto operation task:operation optimize fixed qm region qmmm:fixqm F interface api qmmm:interface qm dynamical bq update qmmm:bq_dynamical F ------------------------------------------------------ * 0: Dimension msa too small (1) 5707 ===== When I try to use the pre-compiled the program, this error don't happen. Could anybody tell me what caused that error and how to resolve it? Thanks in advance! Best Regards! Liu -- JunJun Liu College of Chemistry Central China Normal University WuHan 430079 P.R. China