From owner-nwchem-users@emsl.pnl.gov Fri Feb 9 08:43:27 2007 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 l19GhQ8C006916 for ; Fri, 9 Feb 2007 08:43:27 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l19GhQQ6006915 for nwchem-users-outgoing-0915; Fri, 9 Feb 2007 08:43:26 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-IronPort-AV: i="4.13,307,1167638400"; d="scan'208,217"; a="19907487:sNHT46419583" X-MimeOLE: Produced By Microsoft Exchange V6.5 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C74C69.6A5766C1" Subject: RE: [NWCHEM] request: Restarting excited state optimizations in NWCHEM Date: Fri, 9 Feb 2007 08:43:23 -0800 Message-ID: <1692FA5FE0EBFD40B2B4097DAFEA887C01481E5D@EMAIL02.pnl.gov> In-Reply-To: X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] request: Restarting excited state optimizations in NWCHEM Thread-Index: AcdMXsBfKB6rehimQEaHAqkTHcSLcAACnMwg References: From: "DeJong, Wibe A" To: "venkata pradeep indrakanti" , X-OriginalArrivalTime: 09 Feb 2007 16:43:24.0585 (UTC) FILETIME=[6A86E190:01C74C69] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------_=_NextPart_001_01C74C69.6A5766C1 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Dear Pradeep, =20 You need to include one additional line to your input file: task tddft optimize =20 At restart all the information of the calculation up to that point will be read in from the restart file. However, you still need to specify the task you want to do. =20 Thanks, Bert de Jong, Ph.D. Chief Scientist=20 Technical Group Lead=20 MSCF High Performance Software Development=20 Environmental Molecular Science Laboratory=20 Pacific Northwest National Laboratory=20 P.O. Box 999, Mail Stop K8-91=20 Richland, WA 99352=20 Phone: (509) 376-5290 Email: bert.dejong@pnl.gov=20 Fax: (509) 376-0420 Room: EMSL 1371=20 Web: http://mscf.emsl.pnl.gov =20 =20 ________________________________ From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of venkata pradeep indrakanti Sent: Friday, February 09, 2007 7:27 AM To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] request: Restarting excited state optimizations in NWCHEM Hi all, I am trying to optimize the first triplet state of a singlet cluster (Ti2O9H10CO2) . Our server currently allows jobs with walltimes of 24 h only. So, I need to restart my NWCHEM excited state optimizations. I have used the an input file with =20 RESTART "old_job_name" (without the ""s) TITLE "new_title" and nothing else in the file. When I run the job, NWCHEM correctly identifies the last task (as TDDFT, optimize, fail), and reads in the geometries and basis sets for all the atoms. It then tells me that there are no active global arrays and quits. I am using my home directory to store all the grid info and .db files. =20 Can anyone please tell me if it is possible to restart excited state geometry optimizations in nwchem? Do I need to specify something to store these global arrays that nwchem tells me are missing? =20 Thanks for your time, Pradeep =20 =20 ------_=_NextPart_001_01C74C69.6A5766C1 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear Pradeep,

You need to include one additional line to your = input file:=20 task tddft optimize

At=20 restart all the information of the calculation up to that point will be = read in=20 from the restart file. However, you still need to specify the task you = want to=20 do.

Thanks,

Bert de = Jong, Ph.D. =20 Chief Scientist
Technical Group = Lead
MSCF High=20 Performance Software Development
Environmental Molecular Science = Laboratory=20
Pacific Northwest = National=20 Laboratory
P.O. Box=20 999, Mail Stop K8-91
Richland, WA 99352

Phone: (509) 376-5290 = Email:=20 bert.dejong@pnl.gov
Fax: (509) 376-0420 Room: EMSL = 1371=20
Web: http://mscf.emsl.pnl.gov

From: = owner-nwchem-developers@emsl.pnl.gov=20 [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of = venkata=20 pradeep indrakanti
Sent: Friday, February 09, 2007 7:27=20 AM
To: nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] = request:=20 Restarting excited state optimizations in NWCHEM

Hi = all,

I am trying to optimize the first triplet state of=20 a singlet cluster (Ti2O9H10CO2) . Our server = currently=20 allows jobs with walltimes of 24 h only. So, I need to restart = my=20 NWCHEM excited state optimizations. I have used the an = input=20 file with

RESTART "old_job_name" (without the = ""s)

TITLE "new_title"

and nothing else in the file.

When I run the job, NWCHEM correctly identifies the = last task=20 (as TDDFT, optimize, fail), and reads in the geometries and basis sets = for all=20 the atoms. It then tells me that there are no active global arrays and = quits. I=20 am using my home directory to store all the grid info and .db=20 files.

Can anyone please tell me if it is possible to = restart excited=20 state geometry optimizations in nwchem? Do I need to specify something = to store=20 these global arrays that nwchem tells me are missing?

Thanks for your time,

Pradeep

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