From owner-nwchem-users@emsl.pnl.gov Mon Jun 4 11:28:10 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 l54IS8cT001248 for ; Mon, 4 Jun 2007 11:28:09 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l54IS89U001247 for nwchem-users-outgoing-0915; Mon, 4 Jun 2007 11:28:08 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Possible-Spoof: True X-IronPort-AV: E=Sophos;i="4.16,381,1175497200"; d="scan'208";a="21808766" X-MimeOLE: Produced By Microsoft Exchange V6.5 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Subject: RE: [NWCHEM] CCSD(T) Error Date: Mon, 4 Jun 2007 11:28:05 -0700 Message-ID: In-Reply-To: <200706041942.31507.pobmelat@sq.ehu.es> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] CCSD(T) Error thread-index: Acem0NvJJpph3BHCRi2BhaEk/+YBXAAAGu+g References: <200706041942.31507.pobmelat@sq.ehu.es> From: "Kowalski, Karol" To: "Txema Mercero" , X-OriginalArrivalTime: 04 Jun 2007 18:28:06.0372 (UTC) FILETIME=[1844C240:01C7A6D6] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id l54IS80n001244 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi Txema, The 2eorb option should be used only with the rhf or rohf scf type (it also works in the context of ga IO scheme only). From your previous posts it follows that you were using rhf (is it true?). Anyway, I would suggest slightly different memory allocation: memory stack 2320 mb heap 180 mb global 2000 mb noverify (please make sure how much memory per node is available on your machine). The final 2-electron file is of the 7.4 GB size. The intermediate file (depending on the symmetry) is usually few times bigger than the final 2-electron file. It means that you should have around 70 GB of global memory available to store these global arrays, at the time when 4-index transformation is performed. Best, Karol -----Original Message----- From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Txema Mercero Sent: Monday, June 04, 2007 10:43 AM To: nwchem-users@emsl.pnl.gov Subject: RE: [NWCHEM] CCSD(T) Error Hi again, I continue having problems with the CCSD(T) calculation. I tried TCE with the following options, memory stack 7500 mb heap 800 mb global 7500 mb (different combinations where also tested) tce scf freeze core ccsd(t) maxiter 100 thresh 1.0e-8 io ga 2eorb tilesize 20 end and combining different tilesize, and always get a similar errors, (the input is below). ------------------------------------------------------------------------ --------------- Fock matrix recomputed 1-e file size = 82944 1-e file name = /gscratch/pobmelat/a Cpu & wall time / sec 154.4 155.0 4-electron integrals stored in orbital form 1: WARNING:armci_set_mem_offset: offset changed 16384 to 2146304 v2 file size = 986712896 available GA memory 4441424640 bytes ------------------------------------------------------------------------ createfile: failed ga_create size=********* ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 146: task tce energy ------------------------------------------------------------------------ ------------------------------------------------------------------------ ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html For further details see manual section: 0:0:createfile: failed ga_create size=:: 1792026576 0:0:createfile: failed ga_create size=:: 1792026576 Last System Error Message from Task 0:: No such file or directory available GA memory 4441424640 bytes createfile: failed ga_create size=********* ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html For further details see manual section: 1:1:createfile: failed ga_create size=:: 1792026576 1:1:createfile: failed ga_create size=:: 1792026576 Last System Error Message from Task 1:: No such file or directory MPI Application rank 0 exited before MPI_Finalize() with status 13 ------------------------------------------------------------------------ ------------------- I am using a Opteron node with 4 dual-core processors and 16GB of RAM. I have also changed the io scheme to replicated: tce scf freeze core atomic ccsd(t) maxiter 100 thresh 1.0e-8 io replicated # 2eorb tilesize 14 end task tce energy and I get another error. I attach the output file of the last calculation which includes the input. Thanks all of you for your help! -----------------------------------------Error 2, output----------------- 3: cno01 len=5 cno01 cluster:0 nodes:4 master=0 argument 1 = cc_oo.nw ============================== echo of input deck ============================== Title "al-oo" reStart al-oo memory stack 7500 mb heap 500 mb global 7500 mb memory 16000 mb echo scratch_dir /gscratch/pobmelat PERMANENT_DIR /gscratch/pobmelat charge 3 geometry autosym units angstrom N -2.43695508 -2.11552498 0.08344775 C -1.35846600 -1.07360283 -0.24929122 C 0.04555594 -1.72287085 -0.12952946 O 1.10419479 -0.99742989 -0.11389304 O 0.18520646 -3.00039606 -0.09659735 H -2.49408274 -2.33237080 1.09532931 C -1.49873517 0.21451927 0.62586175 C -0.56536606 1.35582450 0.26051616 C 0.18891547 2.00618825 1.32426936 C 0.93713055 3.14662815 1.05285071 C 0.95642632 3.67788677 -0.29683624 C 0.21250861 3.03709953 -1.36807498 C -0.53392609 1.89876811 -1.09327218 H -1.48230895 -0.84938888 -1.32069363 H -2.53151442 0.59105371 0.47161207 H -1.39831327 -0.03689894 1.69103897 H 0.14426535 1.60815720 2.33951095 H 1.49727249 3.65565769 1.83940037 H 1.53129536 4.58415197 -0.51070177 H 0.22919875 3.47515749 -2.36765769 H -1.13157518 1.44701115 -1.88713276 H -3.37556588 -1.78784487 -0.21078659 H -2.26201675 -3.01369015 -0.40620557 Al 2.13514241 -2.74757686 -0.04406568 end ecce_print ecce.out basis "ao basis" spherical print H S 18.73113700 0.03349500 2.82539400 0.23472700 0.64012200 0.81375700 H S 0.16127800 1.00000000 H S 0.03600000 1.00000000 H P 1.10000000 1.00000000 Al S 13983.10000000 0.00194300 2098.75000000 0.01486000 477.70500000 0.07284900 134.36000000 0.24683000 42.87090000 0.48725800 14.51890000 0.32349600 Al SP 239.66800000 -0.00292600 0.00460300 57.44190000 -0.03740800 0.03319900 18.28590000 -0.11448700 0.13628200 6.59914000 0.11563500 0.33047600 2.49049000 0.61259500 0.44914600 0.94454000 0.39379900 0.26570400 Al SP 1.27790000 -0.22760600 -0.01751300 0.39759000 0.00144600 0.24453300 0.16009500 1.09279000 0.80493400 Al SP 0.05565800 1.00000000 1.00000000 Al SP 0.03180000 1.00000000 1.00000000 Al D 0.32500000 1.00000000 O SP 8.51900000 -0.14551000 0.11007000 2.07300000 0.08286000 0.34969000 0.64710000 0.74325000 0.48093000 O SP 0.20000000 0.28472000 0.30727000 O SP .084500 1.000000 1.000000 O D .800000 1.000000 C SP 4.28600000 -0.14722000 0.10257000 1.04600000 0.08125000 0.32987000 0.34470000 0.71360000 0.48212000 C SP 0.11280000 0.31521000 0.31593000 C SP .043800 1.000000 1.000000 C D .800000 1.000000 N SP 6.40300000 -0.13955000 0.10336000 1.58000000 0.05492000 0.33205000 0.50940000 0.71678000 0.48708000 N SP 0.16230000 0.33210000 0.31312000 N SP .063900 1.000000 1.000000 N D .800000 1.000000 END ECP O nelec 2 O ul 1 16.11718000 -0.92550000 O s 0 5.05348000 1.96069000 2 15.95333000 29.13442000 C nelec 2 C ul 1 8.56468000 -0.89371000 C s 0 2.81497000 1.92926000 2 8.11296000 14.88199000 N nelec 2 N ul 1 11.99686000 -0.91212000 N s 0 3.83895000 1.93565000 2 11.73247000 21.73355000 END scf rhf nopen 0 end tce scf freeze core atomic ccsd(t) maxiter 100 thresh 1.0e-8 io replicated # 2eorb tilesize 14 end task tce energy ======================================================================== ======== Northwest Computational Chemistry Package (NWChem) 5.0 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001, 2002, 2003, 2004, 2005, 2006 Pacific Northwest National Laboratory, Battelle Memorial Institute. >>> All Rights Reserved <<< DISCLAIMER ---------- This material was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor the United States Department of Energy, nor Battelle, nor any of their employees, MAKES ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. LIMITED USE ----------- This software (including any documentation) is being made available to you for your internal use only, solely for use in performance of work directly for the U.S. Federal Government or work under contracts with the U.S. Department of Energy or other U.S. Federal Government agencies. This software is a version which has not yet been evaluated and cleared for commercialization. Adherence to this notice may be necessary for the author, Battelle Memorial Institute, to successfully assert copyright in and commercialize this software. This software is not intended for duplication or distribution to third parties without the permission of the Manager of Software Products at Pacific Northwest National Laboratory, Richland, Washington, 99352. ACKNOWLEDGMENT -------------- This software and its documentation were produced with Government support under Contract Number DE-AC05-76RL01830 awarded by the United States Department of Energy. The Government retains a paid-up non-exclusive, irrevocable worldwide license to reproduce, prepare derivative works, perform publicly and display publicly by or for the Government, including the right to distribute to other Government contractors. Job information --------------- hostname = cno01 program = /software/nwchem-5.0/bin/nwchem date = Sat Jun 2 19:44:49 2007 compiled = Mon Mar 5 10:48:36 CET 2007 source = /home/pobmelat/Soft/NWchem_Again/nwchem-5.0 nwchem branch = 5.0 input = cc_oo.nw prefix = al-oo. data base = /gscratch/pobmelat/al-oo.db status = restart nproc = 4 time left = -1s Memory information ------------------ heap = 65536001 doubles = 500.0 Mbytes stack = 983040001 doubles = 7500.0 Mbytes global = 983040000 doubles = 7500.0 Mbytes (distinct from heap & stack) total = 2031616002 doubles = 15500.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /gscratch/pobmelat 0 scratch = /gscratch/pobmelat Previous task information ------------------------- Theory = tce Operation = energy Status = fail Qmmm = F Ignore = F Geometries in the database -------------------------- Name Natoms Last Modified -------------------------------- ------ ------------------------ 1 geometry 24 Sat Jun 2 19:25:15 2007 The geometry named "geometry" is the default for restart Basis sets in the database -------------------------- Name Natoms Last Modified -------------------------------- ------ ------------------------ 1 ao basis 5 Sat Jun 2 19:25:15 2007 2 ecp basis 3 Sat Jun 2 19:25:15 2007 The basis set named "ao basis" is the default AO basis for restart NWChem Input Module ------------------- al-oo ----- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) C1 symmetry detected ------ auto-z ------ [------------] center of mass -------------- x = 0.13058157 y = 0.09800897 z = 0.00746526 moments of inertia (a.u.) ------------------ 4126.586632454682 0.000000000000 0.000000000000 0.000000000000 1598.314269659187 -0.000000000002 0.000000000000 -0.000000000002 4982.984715206929 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 N 5 5.90 1.19 3.08 0.24 0.98 0.45 -0.09 0.03 2 C 4 3.59 1.11 2.48 -0.24 0.36 -0.08 -0.10 0.06 3 C 4 2.73 1.09 2.18 -0.15 0.24 -0.69 -0.07 0.14 4 O 6 6.46 1.41 3.52 0.32 1.18 0.28 -0.28 0.03 5 O 6 6.44 1.40 3.54 0.31 1.15 0.16 -0.16 0.03 6 H 1 0.61 0.46 0.11 0.02 0.02 7 C 4 4.64 1.11 2.60 -0.19 0.50 0.68 -0.11 0.04 8 C 4 6.38 1.16 2.32 -0.06 0.69 1.50 0.72 0.05 9 C 4 3.51 1.13 2.48 -0.32 0.49 0.27 -0.59 0.04 10 C 4 3.08 1.13 2.49 -0.11 0.41 -0.55 -0.34 0.04 11 C 4 3.75 1.17 2.32 0.10 0.41 -0.15 -0.15 0.04 12 C 4 3.17 1.13 2.48 -0.11 0.42 -0.55 -0.25 0.04 13 C 4 3.48 1.13 2.50 -0.41 0.50 -0.04 -0.23 0.04 14 H 1 0.93 0.51 0.31 0.10 0.02 15 H 1 0.91 0.50 0.31 0.08 0.01 16 H 1 1.00 0.51 0.33 0.14 0.01 17 H 1 0.87 0.51 0.24 0.10 0.02 18 H 1 0.80 0.50 0.23 0.06 0.02 19 H 1 0.77 0.50 0.23 0.02 0.02 20 H 1 0.81 0.50 0.23 0.06 0.02 21 H 1 0.86 0.51 0.25 0.09 0.02 22 H 1 0.64 0.46 0.12 0.04 0.02 23 H 1 0.61 0.46 0.11 0.02 0.02 24 Al 13 12.08 2.00 2.00 5.97 1.01 0.43 0.55 -0.04 0.00 0.04 0.11 Multipole analysis of the density wrt the origin ------------------------------------------------ L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 3.000000 0.000000 77.000000 1 1 0 0 -1.249627 0.000000 10.461719 1 0 1 0 1.015216 0.000000 24.258960 1 0 0 1 0.009067 0.000000 0.051706 2 2 0 0 -10.868642 0.000000 578.497062 2 1 1 0 -10.194108 0.000000 10.534503 2 1 0 1 -0.381548 0.000000 -1.080090 2 0 2 0 25.728688 0.000000 1555.535584 2 0 1 1 -2.237644 0.000000 -3.371464 2 0 0 2 -40.210148 0.000000 181.900743 Parallel integral file used 21196 records with 0 large values NWChem Extensible Many-Electron Theory Module --------------------------------------------- ====================================================== This portion of the program was automatically generated by a Tensor Contraction Engine (TCE). The development of this portion of the program and TCE was supported by US Department of Energy, Office of Science, Office of Basic Energy Science. TCE is a product of Battelle and PNNL. Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). ====================================================== al-oo General Information ------------------- Number of processors : 4 Wavefunction type : Restricted Hartree-Fock No. of electrons : 74 Alpha electrons : 37 Beta electrons : 37 No. of orbitals : 576 Alpha orbitals : 288 Beta orbitals : 288 Alpha frozen cores : 5 Beta frozen cores : 5 Alpha frozen virtuals : 0 Beta frozen virtuals : 0 Spin multiplicity : singlet Number of AO functions : 292 Number of AO shells : 138 Use of symmetry is : off Symmetry adaption is : off Schwarz screening : 0.10D-09 !! WARNING !! The number of MO is less than the number of AO Correlation Information ----------------------- Calculation type : Coupled-cluster singles & doubles w/ perturbation Perturbative correction : (T) Max iterations : 100 Residual threshold : 0.10D-07 DIIS level shift : 0.00D+00 Amplitude update : 5-th order DIIS I/O scheme : Replicated Exclusive Access Files Memory Information ------------------ Available GA space size is -362892560 doubles Available MA space size is 1048562171 doubles Maximum block size supplied by input Maximum block size 14 doubles Block Spin Irrep Size Offset Alpha ------------------------------------------------- 1 alpha a 10 doubles 0 1 2 alpha a 11 doubles 10 2 3 alpha a 11 doubles 21 3 4 beta a 10 doubles 32 1 5 beta a 11 doubles 42 2 6 beta a 11 doubles 53 3 7 alpha a 13 doubles 64 7 8 alpha a 14 doubles 77 8 9 alpha a 14 doubles 91 9 10 alpha a 14 doubles 105 10 11 alpha a 14 doubles 119 11 12 alpha a 14 doubles 133 12 13 alpha a 14 doubles 147 13 14 alpha a 14 doubles 161 14 15 alpha a 14 doubles 175 15 16 alpha a 14 doubles 189 16 17 alpha a 14 doubles 203 17 18 alpha a 14 doubles 217 18 19 alpha a 14 doubles 231 19 20 alpha a 14 doubles 245 20 21 alpha a 14 doubles 259 21 22 alpha a 14 doubles 273 22 23 alpha a 14 doubles 287 23 24 alpha a 14 doubles 301 24 25 beta a 13 doubles 315 7 26 beta a 14 doubles 328 8 27 beta a 14 doubles 342 9 28 beta a 14 doubles 356 10 29 beta a 14 doubles 370 11 30 beta a 14 doubles 384 12 31 beta a 14 doubles 398 13 32 beta a 14 doubles 412 14 33 beta a 14 doubles 426 15 34 beta a 14 doubles 440 16 35 beta a 14 doubles 454 17 36 beta a 14 doubles 468 18 37 beta a 14 doubles 482 19 38 beta a 14 doubles 496 20 39 beta a 14 doubles 510 21 40 beta a 14 doubles 524 22 41 beta a 14 doubles 538 23 42 beta a 14 doubles 552 24 Replicated distributed files algorithm will be used Parallel file system coherency ......... OK Integral file = /gscratch/pobmelat/al-oo.aoints.0 Record size in doubles = 65536 No. of integs per rec = 32766 Max. records in memory = 7030 Max. records in file = ****** No. of bits per label = 16 No. of bits per value = 64 #quartets = 3.963D+07 #integrals = 6.944D+08 #direct = 0.0% #cached =100.0% File balance: exchanges= 4 moved= 950 time= 0.8 Fock matrix recomputed 1-e file size = 80089 1-e file name = /gscratch/pobmelat/a Cpu & wall time / sec 74.1 74.4 2-e (intermediate) file size = 13985086544 2-e (intermediate) file name = /gscratch/pobmelat/a put_block: eaf problem 2 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ An error occured while trying to read or write to disk space ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html For further details see manual section: 1:1:put_block: eaf problem:: 2 1:1:put_block: eaf problem:: 2 Last System Error Message from Task 1:: Invalid argument MPI Application rank 1 exited before MPI_Finalize() with status 2 3:Terminate signal was sent, status=: 15 3:Terminate signal was sent, status=: 15 Last System Error Message from Task 3:: No such file or directory 2:Terminate signal was sent, status=: 15 2:Terminate signal was sent, status=: 15 Last System Error Message from Task 2:: No such file or directory 0:Terminate signal was sent, status=: 15 0:Terminate signal was sent, status=: 15 Last System Error Message from Task 0:: No such file or directory