From chemistry-request@ccl.net Mon Feb 2 21:10:48 2004 Received: from visual1.chem.pitt.edu (visual1.chem.pitt.edu [136.142.153.211]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i132AlU6024665 for ; Mon, 2 Feb 2004 21:10:47 -0500 Received: from darth (ararat.chem.pitt.edu [136.142.109.25]) by visual1.chem.pitt.edu (8.12.6-20030917/8.12.6) with SMTP id i13282RP012803; Mon, 2 Feb 2004 21:08:05 -0500 Message-ID: <002a01c3e9fb$3fb07d60$196d8e88@darth> From: "Kadir Diri" To: , "Monica" References: <5.2.1.1.0.20040201212523.00b39e08|at|tx.technion.ac.il> Subject: Re: CCL:ONIOM 2 levels Date: Mon, 2 Feb 2004 21:13:00 -0500 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0027_01C3E9D1.5672B2E0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1158 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 X-Spam-Status: No, hits=0.8 required=7.0 tests=HTML_30_40,HTML_MESSAGE autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------=_NextPart_000_0027_01C3E9D1.5672B2E0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi! I am pretty sure this means insufficient memory. Try to give more = memory to your job using %mem=3D... This should solve the problem if you have enough RAM. If you don`t have = much RAM, you can play with the options related to the way the integrals = are stored (i.e. on the disk vs in the RAM). However if you carefully = specify the max amount of memory and disk you can allocate for the = calculation,=20 %mem=3D... #maxdisk=3D... the program can decide about the most efficient way of finding the = ballance between the two.=20 kadir ----- Original Message -----=20 From: Monica=20 To: chemistry|at|ccl.net=20 Sent: Monday, February 02, 2004 12:31 AM Subject: CCL:ONIOM 2 levels Hello, I have ONIOM 2 layers calculation failed with the following error = message: SCF Done: E(RHF) =3D -2029.29155165 A.U. after 17 cycles Convg =3D 0.6294D-08 -V/T =3D 2.0005 S**2 =3D 0.0000 Range of M.O.s used for correlation: 36 193 NBasis=3D 193 NAE=3D 55 NBE=3D 55 NFC=3D 35 NFV=3D 0 NROrb=3D 158 NOA=3D 20 NOB=3D 20 NVA=3D 138 NVB=3D 138 DE2Alg-SaveT2 allocation failure: iend,mxcore=3D 8572108 6845985 Error termination via Lnk1e in /usr/local/g98/l906.exe. Job cpu time: 0 days 10 hours 40 minutes 17.3 seconds. File lengths (MBytes): RWF=3D 957 Int=3D 0 D2E=3D 0 Chk=3D = 2 Scr=3D 1 Does anyone have an idea what this error message mean and how to = handle it? Thank you in advance, Monica ------=_NextPart_000_0027_01C3E9D1.5672B2E0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Hi! I am pretty sure this means = insufficient=20 memory. Try to give more memory to your job using
%mem=3D...
 
This should solve the problem if you = have enough=20 RAM. If you don`t have much RAM, you can play with the options related=20 to the way the integrals are stored (i.e. on the disk vs in = the RAM).=20 However if you carefully specify the = max amount=20 of memory and disk you can allocate for the calculation,
 
%mem=3D...
#maxdisk=3D...
 
the program can decide about the most = efficient way=20 of finding the ballance between the two. 
kadir
 
 
----- Original Message -----
From:=20 Monica
Sent: Monday, February 02, 2004 = 12:31=20 AM
Subject: CCL:ONIOM 2 = levels

Hello,

I have ONIOM 2 layers calculation failed = with the=20 following error message:

SCF Done:  E(RHF) =3D =20 -2029.29155165     A.U. after   17=20 = cycles
          &nb= sp; =20 Convg  =3D   =20 = 0.6294D-08          &nb= sp; =20 -V/T =3D =20 = 2.0005
          &nb= sp; =20 S**2   =3D   0.0000
 Range of M.O.s used = for=20 correlation:    36   = 193
 NBasis=3D  =20 193 NAE=3D    55 NBE=3D    55 = NFC=3D   =20 35 NFV=3D     = 0
 NROrb=3D    158=20 NOA=3D    20 NOB=3D    20 = NVA=3D   138=20 NVB=3D   138
 DE2Alg-SaveT2 allocation = failure: =20 iend,mxcore=3D   8572108   6845985
 Error=20 termination via Lnk1e in /usr/local/g98/l906.exe.
 Job cpu = time:  0 days 10 hours 40 minutes 17.3 seconds.
 File = lengths=20 (MBytes):  RWF=3D  957 Int=3D    0 = D2E=3D   =20 0 Chk=3D    2 Scr=3D    = 1


Does anyone=20 have an idea what this error message mean and how to handle = it?

Thank=20 you in advance,

Monica ------=_NextPart_000_0027_01C3E9D1.5672B2E0--