From owner-nwchem-users@emsl.pnl.gov Fri Mar 17 05:06:04 2006 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 k2HD6407016686 for ; Fri, 17 Mar 2006 05:06:04 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id k2HD634J016684 for nwchem-users-outgoing-0915; Fri, 17 Mar 2006 05:06:03 -0800 (PST) Date: Fri, 17 Mar 2006 15:06:11 +0200 From: george kapsomenos Subject: [NWCHEM] a simple output that has a problem To: nwchem-users@emsl.pnl.gov Message-id: <001901c649c3$911d6170$0100a8c0@kea1> MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2900.2527 X-Mailer: Microsoft Outlook Express 6.00.2900.2527 Content-type: multipart/mixed; boundary="----=_NextPart_000_0015_01C649D4.5408E000" X-Priority: 3 X-MSMail-priority: Normal X-Virus-Scanned: ClamAV 0.88/1335/Thu Mar 16 06:58:43 2006 on helios.ccf.auth.gr X-Virus-Status: Clean Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------=_NextPart_000_0015_01C649D4.5408E000 Content-Type: multipart/alternative; boundary="----=_NextPart_001_0016_01C649D4.5408E000" ------=_NextPart_001_0016_01C649D4.5408E000 Content-Type: text/plain; charset="iso-8859-7" Content-Transfer-Encoding: quoted-printable Dear nwchem-users, I will be glad to know the answer to a small problem related to zmatrix = input. I include the output. Dr G. Kapsomenos ------=_NextPart_001_0016_01C649D4.5408E000 Content-Type: text/html; charset="iso-8859-7" Content-Transfer-Encoding: quoted-printable
Dear nwchem-users,
I will be glad to know the answer to a small problem = related=20 to zmatrix input. I include the output.
Dr G. Kapsomenos
------=_NextPart_001_0016_01C649D4.5408E000-- ------=_NextPart_000_0015_01C649D4.5408E000 Content-Type: application/octet-stream; name="ch2ch2.out" Content-Transfer-Encoding: quoted-printable Content-Disposition: attachment; filename="ch2ch2.out" argument 1 =3D ch2ch2.nw =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D echo of input deck = =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D START scratch_dir ../scratch permanent_dir ../perm ECHO geometry #zmatrix input a la gaussian zmatrix C C 1 cc H 1 1.0800 2 120.0000 H 1 1.0799 2 00120.0000 3 00179.9999 H 2 1.0799 1 00119.9999 3 00179.9999 H 2 1.0800 1 00119.9999 4 00179.9999 variables cc 1.3400 zend end basis noprint c library 6-311G** h library 6-311G** end scf rhf singlet print low end task mp2 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D =20 =20 Northwest Computational Chemistry Package (NWChem) 4.7 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 =20 =20 COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001, 2002, 2003, 2004 Pacific Northwest National Laboratory, Battelle Memorial Institute. >>> All Rights Reserved <<< DISCLAIMER ---------- This material was prepared as an account of work sponsored by an agency of the United States Government. 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Job information --------------- hostname =3D kea-2.chem.auth.gr program =3D nwchem date =3D Fri Mar 17 14:47:35 2006 compiled =3D Sat Feb 25 09:42:53 EET 2006 source =3D /home/kapsom/nwchem-4.7 nwchem branch =3D 4.7 input =3D ch2ch2.nw prefix =3D ch2ch2. data base =3D ../perm/ch2ch2.db status =3D startup nproc =3D 1 time left =3D -1s Memory information ------------------ heap =3D 39321601 doubles =3D 300.0 Mbytes stack =3D 13107201 doubles =3D 100.0 Mbytes global =3D 52428811 doubles =3D 400.0 Mbytes (within = heap+stack) total =3D 52428802 doubles =3D 400.0 Mbytes verify =3D yes hardfail =3D no=20 Directory information --------------------- 0 permanent =3D ../perm 0 scratch =3D ../scratch NWChem Input Module ------------------- THE 3-D PIECE OF -Z- DATA FOR ATOM =3D 2 IS NEITHER FLOATING POINT NOR ALPHANUMERIC OR COULD NOT BE MATCHED WITH A VARIABLE. STOP IAT=3D 2 ZMAT=3D 2 1 0 0 0 0.00000 0.00000 0.00000 = ------------------------------------------------------------------------ JOB STOPPED PROGRAM STOP IN - ZDAT - = ------------------------------------------------------------------------ = ------------------------------------------------------------------------ CALLS IT QUIT FROM HND_HNDERR 0 = ------------------------------------------------------------------------ = ------------------------------------------------------------------------ current input line :=20 17: zend = ------------------------------------------------------------------------ = ------------------------------------------------------------------------ This error has not yet been assigned to a category = ------------------------------------------------------------------------ For more information see the NWChem manual at=20 http://www.emsl.pnl.gov/docs/nwchem/nwchem.html For further details see manual section:=20 No section for this category = = = =20 0:0: CALLS IT QUIT FROM HND_HNDERR:: 0 0:0: CALLS IT QUIT FROM HND_HNDERR:: 0 Last System Error Message from Task 0:: No such file or directory 0: ARMCI aborting 0 (0). 0: ARMCI aborting 0 (0). system error message: No such file or directory =1A ------=_NextPart_000_0015_01C649D4.5408E000--