From owner-nwchem-users@emsl.pnl.gov Thu Dec 14 10:28:39 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 kBEIScQG006384 for ; Thu, 14 Dec 2006 10:28:39 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id kBEIScBs006383 for nwchem-users-outgoing-0915; Thu, 14 Dec 2006 10:28:38 -0800 (PST) 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: 2.8 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAAPcmgUVBNvaagGdsb2JhbACNXAEBCQ4jBw X-IronPort-AV: i="4.12,170,1165219200"; d="scan'208"; a="14417976:sNHT17882172" Message-ID: X-Originating-IP: [128.163.110.72] X-Originating-Email: [yxiong99@hotmail.com] X-Sender: yxiong99@hotmail.com From: "a b" To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] HF1D: Insufficient scratch space for QM(B3LYP/6-31G*)/MM optimization Date: Fri, 15 Dec 2006 02:28:31 +0800 Mime-Version: 1.0 Content-Type: text/plain; charset=gb2312; format=flowed X-OriginalArrivalTime: 14 Dec 2006 18:28:35.0332 (UTC) FILETIME=[AA7AB440:01C71FAD] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi, all I am doing QM/MM geometry optimization with NWChem5.0. QM methos is B3LYP/6-31G*, MM is amber force field. The following is some inforamtion about QM region. -------------------------------------------------------------- General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 52 No. of electrons : 234 Alpha electrons : 117 Beta electrons : 117 Charge : 2 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 200 AO basis - number of functions: 470 number of shells: 216 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 ----------------------------------------------------------------- However, I get the error inforamtion ; Could you please tell me how to solve this problem? ------------------------------------------------------------------ Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 2.000000 -117.000000 -117.000000 236.000000 1 1 0 0 196.154022 -11217.568384 -11217.568384 22631.290790 1 0 1 0 146.023542 -8361.989771 -8361.989771 16870.003084 1 0 0 1 127.564239 -7169.681093 -7169.681093 14466.926425 2 2 0 0 19179.747883****************************2172583.143248 2 1 1 0 14320.150227-801793.641703-801793.6417031617907.433633 2 1 0 1 12520.664274-687777.297598-687777.2975981388075.259470 2 0 2 0 10558.667147-598782.371223-598782.3712231208123.409592 2 0 1 1 9314.829358-512515.738234-512515.7382341034346.305826 2 0 0 2 8136.754489-441819.228631-441819.228631 891775.211751 HF1D: Insufficient scratch space. needed 31386412 allocated 20000000 ALPHAp: 1 IPAIRp: 73 Ep : 145 R0 : 9865 IJK : 10585 R0C : 10649 P : 31383209 RS : 31383317 PC : 31383353 ff : 31383461 Rj : 31383533 _________________________________________________________________ Ãâ·ÑÏÂÔØ MSN Explorer: http://explorer.msn.com/lccn/