From owner-nwchem-users@emsl.pnl.gov Thu Apr 6 04:40:51 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 k36Beo7R004868 for ; Thu, 6 Apr 2006 04:40:50 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.6/8.13.6/Submit) id k36Beog4004867 for nwchem-users-outgoing-0915; Thu, 6 Apr 2006 04:40:50 -0700 (PDT) Date: Thu, 06 Apr 2006 07:38:29 -0400 From: "Harrison, Robert J." Subject: RE: [NWCHEM] problem with ESP module To: "Dr. Seth Olsen" , nwchem-users@emsl.pnl.gov Message-id: <537C6C0940C6C143AA46A88946B85417024A7D0B@ORNLEXCHANGE.ornl.gov> MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft Exchange V6.5 Content-type: multipart/alternative; boundary="----_=_NextPart_001_01C6596E.F24AF578" Thread-Topic: [NWCHEM] problem with ESP module Thread-Index: AcZZTZaq0vEyt9vrSheD6lea8LHOXAAIJUpg Content-class: urn:content-classes:message X-MS-Has-Attach: X-MS-TNEF-Correlator: Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------_=_NextPart_001_01C6596E.F24AF578 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable It is trying to generate a full file path by prepending the the directory name to a file name and appending ".grid" but the variable in the program is not long enough to hold the result. The best fix is to modify the code to use a longer variable, but you can work around=20 the result by using a directory with a shorter path (if possible) for=20 instance by creating a soft link from a high level directory=20 directly to the directory you want to use. =20 Robert =20 ________________________________ From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Dr. Seth Olsen Sent: Thursday, April 06, 2006 3:25 AM To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] problem with ESP module =09 =09 Hi NWCHEMers, =09 I'm running a RESP job using RHF/6-31G* and the program fails in the ESP module with an error that I can't figure out. It says: =09 NWChem Electrostatic Potential Fit Module ----------------------------------------- =09 =09 util_file_name: stub =3D grid util_file_name: ltmp, ldir, lname 24 70 80 =09 ------------------------------------------------------------------------ util_file_name: name too small 95 =09 ------------------------------------------------------------------------ =09 ------------------------------------------------------------------------ current input line : 85: task esp =09 ------------------------------------------------------------------------ =09 ------------------------------------------------------------------------ There is an error in the input file =09 ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html =09 =09 For further details see manual section: =09 0:0:util_file_name: name too small:: 95 0:0:util_file_name: name too small:: 95 Last System Error Message from Task 0:: Permission denied 0: ARMCI aborting 95 (0x5f). 0: ARMCI aborting 95 (0x5f). system error message: Permission denied =09 =09 The relevant sections of my input file are: esp range 0.4 spacing 0.035 restrain hfree hyperbolic 0.0005 end =09 task esp =09 =09 Any ideas? =09 Cheers, =09 Seth =09 =09 =09 --=20 ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms =09 Dr Seth Olsen, PhD Postdoctoral Fellow, Biomolecular Modeling Group Centre for Computational Molecular Science Chemistry Building,=20 The University of Queensland Qld 4072, Brisbane, Australia =09 tel (617) 33653732 fax (617) 33654623 email: s.olsen1@uq.edu.au Web: www.ccms.uq.edu.au=20 =09 ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms =09 =09 ------_=_NextPart_001_01C6596E.F24AF578 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable
It is trying to generate a full file path by = prepending the=20 the directory
name to a file name and appending ".grid" but = the variable=20 in the
program is not long enough to hold the = result.  The=20 best fix is to
modify the code to use a longer variable, but = you can work=20 around
the result by using a directory with a shorter=20 path (if possible) for
instance by creating a soft link from a high = level=20 directory
directly to the directory you want to=20 use.
 
Robert
 

From: = owner-nwchem-developers@emsl.pnl.gov=20 [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Dr. = Seth=20 Olsen
Sent: Thursday, April 06, 2006 3:25 AM
To:=20 nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] problem with ESP = module


Hi NWCHEMers,

I'm running a RESP job using = RHF/6-31G*=20 and the program fails in the ESP module with an error that I can't = figure=20 out.  It=20 = says:

          =           =20 NWChem Electrostatic Potential Fit=20 = Module
          &nb= sp;         =20 -----------------------------------------


  = util_file_name:=20 stub =3D grid
  util_file_name: ltmp, ldir, lname 24 70=20 = 80
 -------------------------------------------------------------= -----------
 util_file_name:=20 name too small      =20 = 95
 -------------------------------------------------------------= -----------
 ----------------------------------------------------= --------------------
 =20 current input line :
    85: task=20 = esp
 ------------------------------------------------------------= ------------
 ---------------------------------------------------= ---------------------
 There=20 is an error in the input=20 = file
 -----------------------------------------------------------= -------------
 For=20 more information see the NWChem manual at
 http://www.emsl.= pnl.gov/docs/nwchem/nwchem.html


 For=20 further details see manual=20 = section:
          &= nbsp;           &n= bsp;           &nb= sp;           &nbs= p;            = ;            =             &= nbsp;           &n= bsp;           &nb= sp;           &nbs= p;            = ;            =             &= nbsp;           &n= bsp;           &nb= sp;           &nbs= p;            = ;            =             &= nbsp;         =20
0:0:util_file_name: name too small:: 95
0:0:util_file_name: = name too=20 small:: 95
Last System Error Message from Task 0:: Permission=20 denied
  0: ARMCI aborting 95 (0x5f).
  0: ARMCI = aborting 95=20 (0x5f).
system error message: Permission denied


The = relevant=20 sections of my input file are:
esp
  range 0.4
  = spacing=20 0.035
  restrain hfree hyperbolic 0.0005
end

task=20 esp


Any ideas?

Cheers,

Seth


--=20 =
ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
<= BR>Dr=20 Seth Olsen, PhD
Postdoctoral Fellow, Biomolecular Modeling = Group
Centre=20 for Computational Molecular Science
Chemistry Building,
The = University=20 of Queensland
Qld 4072, Brisbane, Australia

tel (617)=20 33653732
fax (617) 33654623
email: s.olsen1@uq.edu.au
Web: www.ccms.uq.edu.au=20 =

ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms<= BR>
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