From owner-nwchem-users@emsl.pnl.gov Thu Jul 7 19:15:49 2005 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 j682FmND027253 for ; Thu, 7 Jul 2005 19:15:48 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id j682FmGa027252 for nwchem-users-outgoing; Thu, 7 Jul 2005 19:15:48 -0700 (PDT) Date: Fri, 08 Jul 2005 10:15:43 +0800 From: jschua@ateneo.edu Subject: ERROR IN INPUT FILE? To: "nwchem-users@emsl.pnl.gov" Message-id: <1120788943.42cde1cf949f1@mail.ateneo.edu> MIME-version: 1.0 Content-type: multipart/mixed; boundary=-MOQ1120788943ced020ca30b3c023d417905390cb8987 User-Agent: Internet Messaging Program (IMP) 3.2.6 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This message is in MIME format. ---MOQ1120788943ced020ca30b3c023d417905390cb8987 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit dear friends, thanks for all the help (especially to ms. windus and dr. vorpagel)... i need help again... another run of a different carrageenan fragment returned the following error message . Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 5 -1684.89691417 -2.3E-03 0.00937 0.00131 0.05230 0.21166 946032.8 Restricting large step in mode 1 eval= 5.8E-03 step=-6.9E-01 new=-3.0E-01 NWChem SCF Module ----------------- kcbody ao basis = "ao basis" functions = 398 atoms = 41 closed shells = 98 open shells = 0 charge = -3.00 wavefunction = RHF input vectors = ./kcbody.movecs output vectors = ./kcbody.movecs use symmetry = F symmetry adapt = F Forming initial guess at 946078.7s Starting SCF solution at 950131.0s Final RHF results ------------------ Total SCF energy = -1684.899042534284 One-electron energy = -7442.703448593345 Two-electron energy = 3219.843434467452 Nuclear repulsion energy = 2537.960971591609 Time for solution = 1880.3s int2e_file_close: delete failed 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ There is an error in the input file ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html For further details see manual section: 10:10:int2e_file_close: delete failed:: 0 -10000(s):armci_rcv_req: failed to receive header : 10 -10001(s):armci_rcv_req: failed to receive header : 10 1:Child process terminated prematurely, status=: 256 -10005(s):armci_rcv_req: failed to receive header : 10 5:Child process terminated prematurely, status=: 256 -10006(s):armci_rcv_req: failed to receive header : 10 6:Child process terminated prematurely, status=: 256 -10008(s):armci_rcv_req: failed to receive header : 10 8:Child process terminated prematurely, status=: 256 -10009(s):armci_rcv_req: failed to receive header : 10 9:Child process terminated prematurely, status=: 256 -10002(s):armci_rcv_req: failed to receive header : 10 -10004(s):armci_rcv_req: failed to receive header : 10 -10003(s):armci_rcv_req: failed to receive header : 10 7:Terminate signal was sent, status=: 15 -10007(s):armci_rcv_req: failed to receive header : 10 [jchua,/usr/ahpc-data-2/home/jchua/April/kapsul/ksb,11:06]$ i looked over the input file and couldnt find the error. im sorry if this is a simple problem and/or if i might have overlooked something but any help regarding this will greatly be appreciated.. im attaching the input file with this message.. thanks. jeff chua ---MOQ1120788943ced020ca30b3c023d417905390cb8987 Content-Type: text/plain; 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