From owner-nwchem-users@emsl.pnl.gov Sat Aug 11 20:29:39 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 l7C3Tbsm001266 for ; Sat, 11 Aug 2007 20:29:38 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l7C3TbIP001265 for nwchem-users-outgoing-0915; Sat, 11 Aug 2007 20:29:37 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: No_SBRS X-Ironport-SBRS: None X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: Ao8CAB4bvkaAuwMF/2dsb2JhbACCbA X-IronPort-AV: E=Sophos;i="4.19,249,1183359600"; d="scan'208,217";a="43104247" Mime-Version: 1.0 (Apple Message framework v752.3) To: nwchem-users Message-Id: Content-Type: multipart/alternative; boundary=Apple-Mail-23-276234542 From: Matthew Asplund Subject: [NWCHEM] Restarting ccsd(t) jobs Date: Sat, 11 Aug 2007 21:29:08 -0600 X-Mailer: Apple Mail (2.752.3) X-Greylist: Sender succeeded SMTP AUTH authentication, not delayed by milter-greylist-2.0.2 (www-ext.chem.byu.edu [192.168.200.10]); Sat, 11 Aug 2007 21:29:30 -0600 (MDT) X-Scanned-By: MIMEDefang 2.62 on 192.168.200.10 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk --Apple-Mail-23-276234542 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed I had a big CCSD(T) job get terminated after it had done 5 iterations. Can I use the restart command to pick up where I left off? I tried on a smaller job, and it didn't seem to re-start in the ccsd section (I realize that I will have to re-calculate the integrals, but I don't want to re-do the iterations that are already done. Matthew Asplund Department of Chemistry and Biochemistry Brigham Young University Provo, UT asplund@chem.byu.edu (801) 422-5275 --Apple-Mail-23-276234542 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 I had a big CCSD(T) job get terminated after it had done 5 iterations. = =A0Can I use the restart command to pick up where I left off? =A0I tried = on a smaller job, and it didn't seem to re-start in the ccsd section (I = realize that I will have to re-calculate the integrals, but I don't want = to re-do the iterations that are already done.




Matthew = Asplund
Department of Chemistry and = Biochemistry=A0
Brigham Young University
Provo, = UT
(8= 01) 422-5275




 =

= --Apple-Mail-23-276234542--