From owner-nwchem-users@emsl.pnl.gov Sun Apr 15 17:48:25 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 l3G0mOGF023004 for ; Sun, 15 Apr 2007 17:48:25 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l3G0mOqX023003 for nwchem-users-outgoing-0915; Sun, 15 Apr 2007 17:48:24 -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: AgAAAFBlIkbTK9TRk2dsb2JhbACQBwEBAQEHDgcIGw X-IronPort-AV: i="4.14,413,1170662400"; d="scan'208"; a="28280057:sNHT23532663" From: =?ks_c_5601-1987?B?waS1v8f2?= To: Subject: RE: [NWCHEM] Error in fmemreq Date: Mon, 16 Apr 2007 09:49:00 +0900 Message-ID: <009f01c77fc1$05f7f3a0$8364a8c0@DHJUNG@gabia@nwchem-users@emsl.pnl.gov> MIME-Version: 1.0 Content-Type: text/plain; charset="ks_c_5601-1987" X-Mailer: Microsoft Office Outlook 11 Thread-Index: Acd96vzFcuIhqjDFRzmS9gbCmBeBHQB1Y5ow X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2900.3028 In-Reply-To: <461FB365.9000407@pnl.gov> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id l3G0mOYV023000 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear Dunyou Thank you for your interest. My input was (as generated by ecce): Title "pyridine" Start pyridine echo charge 0 geometry autosym units angstrom C -0.141000 1.19100 0.203000 C -1.23500 0.433000 0.0570000 C -1.03800 -1.01600 -0.190000 N 0.135000 -1.51100 -0.259000 C 1.20000 -0.820000 -0.124000 C 1.16900 0.503000 0.103000 H -0.204000 2.27600 0.390000 H -2.24900 0.864000 0.117000 H -1.91700 -1.67100 -0.316000 H 2.17700 -1.32700 -0.198000 H 2.10300 1.07900 0.216000 end ecce_print ecce.out basis "ao basis" cartesian print H library "6-31G*" C library "6-31G*" N library "6-31G*" END scf rhf nopen 0 maxiter 50 end mp2 tight freeze atomic end driver tight maxiter 50 end task mp2 optimize task mp2 freq Best regards ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Dong Hyun Jung, Ph. D Chief Scientist Insilicotech Co. Ltd. A-1101, Kolontripolis, 210, Geumgok-Dong, Seongnam, Gyeonggi-Do, 463-805, Korea Tel. +82-31-728-0443 Fax. +82-31-728-0444 dhjung@insilicotech.co.kr ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -----Original Message----- From: Dunyou Wang [mailto:dunyou.wang@pnl.gov] Sent: Saturday, April 14, 2007 1:44 AM To: 정동현 Cc: nwchem-users@emsl.pnl.gov Subject: Re: [NWCHEM] Error in fmemreq Dear Dong, Would you post your input for this calculation ? Thanks Dunyou 정동현 wrote: > Dear NWchem users, > > I have compiled the nwchem-5.0 by XLC 7.0 and XLF 9.1, The OS is SLES9 > and the CPU is PPC970 2.2GHz with Myrinet network. > I ran H2O mp2 geometry opmization calculation without error > but the same calculation with pyridine made an error like this: > > Symmetry analysis of basis > -------------------------- > > a' 76 > a" 24 > > > Forming initial guess at 1.9s > > error in xerbl2 me = 0 > Error in fmemreq. My node id = 0 info = -3 > > What is the problem? How can I solve this problem? > Any help will be appreciated. > > The environment was > #!/bin/bash > export LARGE_FILES=TRUE > export TCGRSH="/usr/bin/ssh" > export NWCHEM_TOP="/home/kgba0001/nwchem-5.0" > export NWCHEM_TARGET=LINUX > export HAS_BLAS=yes > export BLASOPT="-lessl" > export USE_MPI=y > export GM_HOME="/opt/gm" > export GM_INCLUDE="$GM_HOME/include" > export GM_LIB="$GM_HOME/lib32" > export ARMCI_NETWORK=GM > export MPI_LOC="/usr/local/mpich/mpichgm- > 1.2.6..14a/gm/ppc64/smp/ibmcmp32/ssh" > export MPI_INCLUDE="$MPI_LOC/include" > export MPI_LIB="$MPI_LOC/lib" > export LIBMPI="-lfmpich -lmpich -lpmpich" > > Then by "make FC=xlf CC=xlc" I have compiled and when I linked, I used > xlf_r. > > Best regards > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > Dong Hyun Jung, Ph. D > Chief Scientist > > Insilicotech Co. Ltd. > A-1101, Kolontripolis, 210, Geumgok-Dong, Seongnam, > Gyeonggi-Do, 463-805, Korea > Tel. +82-31-728-0443 Fax. +82-31-728-0444 > dhjung@insilicotech.co.kr > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > >