From owner-nwchem-users@emsl.pnl.gov Tue Oct 30 14:56:18 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id l9ULuHHG021495 for ; Tue, 30 Oct 2007 14:56:18 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id l9ULuHmZ021494 for nwchem-users-outgoing-0915; Tue, 30 Oct 2007 14:56:17 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-IronPort-AV: E=Sophos;i="4.21,349,1188802800"; d="scan'208";a="54145575" X-MimeOLE: Produced By Microsoft Exchange V6.5 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Subject: RE: [NWCHEM] TDDFT "failed to allocate prod" Date: Tue, 30 Oct 2007 14:56:14 -0700 Message-ID: <3C9D549F0263E24D92C4F9FA2933260F01D7E859@EMAIL01.pnl.gov> In-Reply-To: X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] TDDFT "failed to allocate prod" Thread-Index: AcgbM3v/yqt9EoE/RIKSHStARMzqbgAC57/w References: From: "Govind, Niri" To: "Kent F. Milfeld" , X-OriginalArrivalTime: 30 Oct 2007 21:56:14.0920 (UTC) FILETIME=[B128F480:01C81B3F] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi Kent, Also try excluding the atomic like core orbitals... tddft RPA NOTRIPLET=20 nroots 6 freeze atomic end -Niri -----Original Message----- From: owner-nwchem-users@emsl.pnl.gov = [mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of Kent F. Milfeld Sent: Tuesday, October 30, 2007 1:29 PM To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] TDDFT "failed to allocate prod" Hi, I'm trying to help out a user, with his TDDFT problem in NWCHEM 5.0. = After calculating the ground state (for a large molecule, 106 atoms, = 6-31G*) successfully, the calculation dies when attempting the excited = (singlet) state. The memory usage report seems to appear fine for the = calculation(?): ... ------------------------------------------------------------ EAF file 0: "./tddft.aoints.00" size=3D4243062784 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- calls: 8093 9 0 72828 72828 data(b): 4.24e+09 4.72e+06 0.00e+00 3.82e+10 time(s): 9.71e+00 5.38e-01 0.00e+00 5.75e+02 6.31e-02 rate(mb/s): 4.37e+02 8.78e+00 0.00e+00* 6.64e+01* ------------------------------------------------------------ * =3D Effective rate. Full wait time used for read and write. Parallel integral file used 130585 records with 0 large values NWChem TDDFT Module ------------------- General Information ------------------- No. of orbitals : 2140 Alpha orbitals : 1070 Beta orbitals : 1070 Alpha frozen cores : 0 Beta frozen cores : 0 Alpha frozen virtuals : 0 Beta frozen virtuals : 0 Spin multiplicity : 1 Number of AO functions : 1070 Use of symmetry is : off Symmetry adaption is : off Schwarz screening : 0.10D-07 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.20 Slater Exchange Functional 0.80 local Becke 1988 Exchange Functional 0.72 non-local Lee-Yang-Parr Correlation Functional 0.81 VWN I RPA Correlation Functional 0.19 local TDDFT Information ----------------- Calculation type : TDDFT Wavefunction type : Restricted singlets No. of electrons : 438 Alpha electrons : 219 Beta electrons : 219 No. of roots : 6 Max subspacesize : 5200 Max iterations : 100 Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal Davidson threshold : 0.10D-03 Memory Information ------------------=20 Available GA space size is 418285500 doubles Available MA space size is 26166082 doubles Length of a trial vector is 186369 Algorithm : Incore multiple tensor contraction Max subspace size reduced from 5200 to 430 Estimated peak GA usage is 382325908 doubles Estimated peak MA usage is 25800 doubles =20 for 4 processors on a single 8GB node, 2- dual-core Intel processors), = the output immediately following this states: =20 *************************************************************************= *** 2: WARNING:armci_set_mem_offset: offset changed 0 to 4194304 3: WARNING:armci_set_mem_offset: offset changed 0 to 4194304 1: WARNING:armci_set_mem_offset: offset changed 0 to 4194304 =20 Entering Davidson iterations Restricted singlet excited states =20 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- 1 6 0 0.14E+00 0.10+100 429.9 2 18 0 0.58E-01 0.91E-02 769.6 3 30 0 0.27E-01 0.30E-02 792.5 4 42 0 0.49E-01 0.86E-02 797.9 5 54 0 0.22E-01 0.15E-02 793.5 6 66 0 0.80E-02 0.16E-03 789.2 tddft_subspace: failed to allocate prod 0 tddft_subspace: failed to allocate prod 0 tddft_subspace: failed to allocate prod 0 tddft_subspace: failed to allocate prod 0 tddft_subspace: failed to allocate prod 0 tddft_subspace: failed to allocate prod 0 = ------------------------------------------------------------------------ = ------------------------------------------------------------------------ current input line : 0: ... *************************************************************************= *** =20 The input is quite simple: *************************************************************************= *** start tddft echo =20 geometry <106 geometry specifications> end =20 basis * library 6-31G* end =20 dft XC B3LYP end =20 tddft RPA NOTRIPLET=20 nroots 6 end =20 task TDDFT energy *************************************************************************= *** I've looked around the FAQ and did searches, but couldn't find any = references to the output error. Thanks, Kent =20 Kent Milfeld=A0 (www.tacc.utexas.edu=A0=A0/general/staff/milfeld/) =A0 Texas Advanced Computing Center (TACC) The University of Texas --=A0What Starts Here Changes The World