From owner-nwchem-users@emsl.pnl.gov Sat Jun 2 00:03:51 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 l5273oYH027944 for ; Sat, 2 Jun 2007 00:03:51 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l5273or3027943 for nwchem-users-outgoing-0915; Sat, 2 Jun 2007 00:03:50 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 4.7 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAAI+zYEZCxGTsk2dsb2JhbACQAwEBAQEHCAYNHw X-IronPort-AV: i="4.16,375,1175497200"; d="scan'208"; a="21695916:sNHT19280513" DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com; h=X-YMail-OSG:Received:Date:From:Subject:To:In-Reply-To:MIME-Version:Content-Type:Content-Transfer-Encoding:Message-ID; b=SQbflKzncqFXDdZLpAZMq1HFCWOkVc7hQ/8bCBu465yFd5GEF4X/sFot9tR1JAtK3btzWESaphm288BshkKe6xW+tq93/vwHlrzlbc96/htON3J3lGCkxr81PqB06e6B/jyE476JFgAfckzdsXY/FWXHrWZ70jKDMH3MroiRn8I=; X-YMail-OSG: 9gc2bmgVM1lK7htTLd8R8Y5EVDSRDHJBri0Q6ntyH5tHf.arIxnqGDZ2YTdP9W3poRVtSqwZ_Whul3YJHr8EQGSMYrhzho9fPIIB.bNt4gbSLQLskQN1xXHFMy.KFIZdGRSoX2U3qQE- Date: Sat, 2 Jun 2007 00:03:47 -0700 (PDT) From: Francesco Pietra Subject: RE: [NWCHEM] Failure in restart To: "DeJong, Wibe A" , users nwchem In-Reply-To: <1692FA5FE0EBFD40B2B4097DAFEA887C01DCBEEE@EMAIL02.pnl.gov> MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Message-ID: <272921.67412.qm@web58907.mail.re1.yahoo.com> Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Bert: Unfortunately, it did not work. I have tried also changing the Title from "eqax77834.m052x-1" to "eqax77834m052x-1-restarted" (in any case starting from a fresh copy of the whole directory from the original calculation). The restart procedure begun by using the old vectors, though top (i option) showed that only one processor was being used. That situation lasted for a long time, then I left running overnight, finding in the morning on the screen: xlm_ao_mo: tmp1 806484 Current input line 17: task dft optimize see manual for more information For further details see manual section 0:0:xlm_ao_mo: tmp1::806484 Last System Error Message from Task 0: Inappropriate iotcl for device ARMCI aborting 886484 (0xc4c84) Nothing new was written (as far as I could see) in the directory for this calculation. Recently I carried out successfully the same calculation for a diastereomer of present molecule. I have now tried a RHF/Geometry/6-31G* for cyclopentane, launched from ECCE to the remote machine were the above calculations have been carried out. It was performed OK, all nodes were involved (top, i option). The only solution I can see, is to take the last Cartesian coordinates from the original nwch.nwout stopped at 50 iter, start a new DFT to let nwchem doing a new guess Hessian. I'll do nothing, however, until you have the opportunity to read these notes. Thanks francesco --- "DeJong, Wibe A" wrote: > Francesco, > > You specified 50 steps in the geometry optimization > and that's why it > stopped in the first run. Note, not just the Gmax > and Grms need to be > converged, the Xmax and Xrms need to be within the > threshold too. > > As to your restart. Try adding back in the following > block before the > task line > > dft > mult 1 > XC m05-2x > iterations 100 > mulliken > end > > Thanks, > > Bert de Jong > NWCHem developer > > -----Original Message----- > From: owner-nwchem-developers@emsl.pnl.gov > [mailto:owner-nwchem-developers@emsl.pnl.gov] On > Behalf Of Francesco > Pietra > Sent: Wednesday, May 30, 2007 11:57 PM > To: users nwchem > Subject: [NWCHEM] Failure in restart > > I wonder whether I did some silly error. > > 1)I submitted a dft/geometry according to attached > file dft_input (made > shorter by removing most coordinates for the > 98-atoms molecule). > > The calculation on 4 nodes 4GB/node went on > regularly. > At iteration 50, Gmax and Grms were already OK > (default converge > criteria). However, it crashed at this stage. The > tail of nwch.nwout is > attached (dft_tail). > > The calculation was restarted by editing nwch.nw > and, sitting in the dir > for all output files for this calculation, > launching: > > $ /home/francesco/nwchem50/bin/nwchem nwch.nw > > where the edited input nwch.nw is attached > (dft_input_restart). > > It aborted soon with error: > > > grid_nbfm: silly accgauss > > current input line: > 7: task optimize > > This error has not yet been assigned. > > 0:0: grid_nbfm: silly accgauss:: 0 > > Last System error message from task 0: Inappropriate > ioctl for device > ARMCI aborting 0. > > > > The existing nwch.nwout from original calculation > has not been > rewritten. At any event, before setting up the > restart procedure, I had > saved on external HD a copy of the whole directory > for this calculation. > > Hope to have made the issue clear. > > Thanks > francesco pietra > > > > ________________________________________________________________________ > ____________Boardwalk for $500? In 2007? Ha! Play > Monopoly Here and Now > (it's updated for today's economy) at Yahoo! Games. > http://get.games.yahoo.com/proddesc?gamekey=monopolyherenow > > ____________________________________________________________________________________ Food fight? Enjoy some healthy debate in the Yahoo! Answers Food & Drink Q&A. http://answers.yahoo.com/dir/?link=list&sid=396545367