CI problem
Kirk Peterson
ng570 at talisker.emsl.pnl.gov
Fri Jun 1 18:10:42 BST 2001
David,
I believe you need to increase the amount of memory requested
in your molpro input, e.g., 8 mw to something like 20 mw. This
will eliminate the paging in the CI and remove this error.
best regards,
Kirk Peterson
> When running a MRCI job I encountered a problem with buffer space. The output
> is appended. A similar job in which 3 states were calculated ran without any
> problem. Is there a way round this?
> David Hirst
>
>
> Sender: LSF System <operator at columbus5.rl.ac.uk>
> Subject: Job 80007: <no2+vertvtz> Exited
>
> Job <no2+vertvtz> was submitted from host <columbus.rl.ac.uk> by user <dmh>.
> Job was executed on host(s) <columbus5.rl.ac.uk>, in queue <e3>, as user <dmh>.
> </home/columbus_chem/dmh> was used as the home directory.
> </home/columbus_chem/dmh/hcnplus> was used as the working directory.
> Started at Fri Jun 1 13:42:42 2001
> Results reported at Fri Jun 1 14:01:12 2001
>
> Your job looked like:
>
> ------------------------------------------------------------
> # LSBATCH: User input
> # @$-r no2+vertvtz
> # @$-lt 172800
> # @$-lm 1000000
> # @$-o no2+vertvtzj.out
> # @$-eo
>
> $CHEM/runmolpro2000 -W$HOME/wfu << EOF
> ***,NO2+ calculations
> memory,8,m
> buffer,300000
> file,2,no2+vertvtz.wfu
> r=1.195 angstrom
> theta=134.1
>
> zmat,angstrom={n;
> o1,n,r;
> o2,n,r,o1,theta;}
> basis
> spdf,n,vtz;c;
> spdf,o,vtz;c;
> endbasis
>
> int;
> !rhf;wf,22,1,0;orbprint;
> !multi;wf,22,1,0;natorb,,ci;orbprint;
> !multi;wf,22,1,0;state,2;wf,22,2,0;state,2;wf,22,3,0;wf,22,4,0;wf,22,1,2;
> !wf,22,2,2;state,3;wf,22,3,2;state,4;wf,22,4,2;natorb,,ci;orbprint;
> !ci;core,3,0,2;wf,22,2,2;state,3;maxiter,,100;option;natorb;
> !ci;core,3,0,2;wf,22,4,2;maxiter,,100;option;natorb;
> !ci;core,3,0,2;wf,22,1,2;maxiter,,100;option;natorb;
> !ci;core,3,0,2;wf,22,3,0;maxiter,,100;option;natorb;
> !ci;core,3,0,2;wf,22,2,0;state,2;maxiter,,100;option;natorb;
> !ci;core,3,0,2;wf,22,4,0;maxiter,,100;option;natorb;
> !ci;core,3,0,2;wf,22,1,0;state,2;maxiter,,100;option;natorb
> ci;core,3,0,2;wf,22,3,2;state,4;maxiter,,100;option;natorb;
>
>
> ---
> EOF
>
> ------------------------------------------------------------
>
> Exited with exit code 2.
>
> Resource usage summary:
>
> CPU time : 1107.19 sec.
> Max Memory : 75 MB
> Max Swap : 151 MB
>
> Max Processes : 6
>
> The output (if any) follows:
>
> ***,NO2+ calculations
> memory,8,m
> buffer,300000
> file,2,no2+vertvtz.wfu
> r=1.195 angstrom
> theta=134.1
>
> zmat,angstrom={n;
> o1,n,r;
> o2,n,r,o1,theta;}
> basis
> spdf,n,vtz;c;
> spdf,o,vtz;c;
> endbasis
>
> int;
> !rhf;wf,22,1,0;orbprint;
> !multi;wf,22,1,0;natorb,,ci;orbprint;
> !multi;wf,22,1,0;state,2;wf,22,2,0;state,2;wf,22,3,0;wf,22,4,0;wf,22,1,2;
> !wf,22,2,2;state,3;wf,22,3,2;state,4;wf,22,4,2;natorb,,ci;orbprint;
> !ci;core,3,0,2;wf,22,2,2;state,3;maxiter,,100;option;natorb;
> !ci;core,3,0,2;wf,22,4,2;maxiter,,100;option;natorb;
> !ci;core,3,0,2;wf,22,1,2;maxiter,,100;option;natorb;
> !ci;core,3,0,2;wf,22,3,0;maxiter,,100;option;natorb;
> !ci;core,3,0,2;wf,22,2,0;state,2;maxiter,,100;option;natorb;
> !ci;core,3,0,2;wf,22,4,0;maxiter,,100;option;natorb;
> !ci;core,3,0,2;wf,22,1,0;state,2;maxiter,,100;option;natorb
> ci;core,3,0,2;wf,22,3,2;state,4;maxiter,,100;option;natorb;
>
>
> ---
> 1
>
>
> *** PROGRAM SYSTEM MOLPRO ***
> Copyright, University of Birmingham, 1997
>
> Version 2000.1 linked 6 Apr 2001 10:46:48
>
>
> **********************************************************************************************************************************
> LABEL * NO2+ CALCULATIONS
> OSF1-V5.0/columbus5.rl.ac.uk(alpha) 64 bit Version DATE: 1-Jun-01 TIME: 13:42:42
> **********************************************************************************************************************************
>
> Installed patches: alphaconf2 casvb1 citation citrdm cray cray2
> cray2_direct3 crayf902 craysv1 decfci dft_opt doc1
> dtraffix licenser-dec masses4 mckinley mudet mxs
> openmp parse1 table tripudec
>
> Modules: direct doc
> **********************************************************************************************************************************
>
>
> ILLEGAL COMMAND BUFFER
>
> Variable memory set to 8000000 words, buffer space 158000 words
>
>
> PERMANENT FILE 12 NAME: NO2+VERTVTZ.WFU ASSIGNED. SIZE: 2320 BLOCKS.
>
>
> PROGRAM * RESTART
>
>
> VARIABLES READ FROM FILE 2:
>
> ORBITAL 2142.20000000
> SCFDONE 0.00000000
> R / ANGSTROM 1.19500000
> THETA / DEGREE 134.10000000
> DMX(1:3) / AU 0.00000000 0.00000000 0.00000000
> DMY(1:3) / AU 0.00000000 0.00000000 0.00000000
> DMZ(1:3) / AU -0.06608834 -0.14950966 0.01971712
> ITERATIONS 9.00000000
> DIRECT 0.00000000
> BASINP 601.00000000
> GEOMTYP = ZMAT
> GRADMETHOD 0.00000000
> PGROUP = C2v
> ENUC / AU 64.98503542
> NELEC 22.00000000
> SPIN 2.00000000
> SEIG_MIN 0.00237835
> GRADTYP = ALASKA
> STATUS 1.00000000
> PROGRAM = CI
> CPUSTEP / SEC 8337.58333333
> SYSSTEP / SEC 49.98333333
> WALLSTEP / SEC 8395.22000000
> CPUTOT / SEC 8342.15000000
> SYSTOT / SEC 51.11666667
> WALLTOT / SEC 8401.95000000
> LASTSPIN 2.00000000
> LASTNELEC 16.00000000
> LASTSYM 1.00000000
> LASTORB = MCSCF
> GRADEXFAC 9999.00000000
> FOCKDONE 1.00000000
> TROV(1:24) / AU 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
> TRDMX(1:3) / AU 0.00000000 0.00000000 0.00000000
> TRDMY(1:3) / AU 0.00000000 0.00000000 0.00000000
> TRDMZ(1:3) / AU -0.03206763 0.17424019 -0.01432674
>
> Geometry written to block 1 of record 700
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 2 12 1.19 500 600 700 1000 2100 2140 2141 2140(1) 601 1001
> VAR BASINP GEOM BASIS RHF MCSCF MCSCF MCSCF BASINP BASIS
> 2101 2142
> RHF MCSCF
>
> PROGRAMS * RESTART
> CPU TIMES * 0.00
> REAL TIME * 0 MIN, 0.12 SEC CPU TIME * 0 MIN, 0.02 SEC I/O TIME * 0 MIN, 0.03 SEC
> DISK USED * 1.19 MB
> **********************************************************************************************************************************
> SETTING R = 1.19500000 ANGSTROM
> SETTING THETA = 134.10000000
>
>
> Using spherical harmonics
>
> Library entry N S VTZ selected for orbital group 1
> Library entry N P VTZ selected for orbital group 1
> Library entry N D VTZ selected for orbital group 1
> Library entry N F VTZ selected for orbital group 1
> Library entry O S VTZ selected for orbital group 2
> Library entry O P VTZ selected for orbital group 2
> Library entry O D VTZ selected for orbital group 2
> Library entry O F VTZ selected for orbital group 2
>
> 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
>
> Geometry written to block 1 of record 700
>
> Orientation using atomic masses
> Molecule type: Asymmetric top, Order of principal axis = 2
> Symmetry elements: X,Y
> Rotational constants: 12.3677354 238.9205617 13.0429019 GHz
>
> Point group C2v
>
>
>
> ATOMIC COORDINATES
>
> NR ATOM CHARGE X Y Z
>
> 1 N 7.00 0.000000000 0.000000000 -0.612455801
> 2 O 8.00 0.000000000 2.079474034 0.268087699
> 3 O 8.00 0.000000000 -2.079474034 0.268087699
>
> Bond lengths in Bohr (Angstrom)
>
> 1--2 2.258222556 1--3 2.258222556
> (1.195000000) (1.195000000)
>
> Bond angles
>
> 2--1--3 134.10000000
>
> NUCLEAR CHARGE: 23
> NUMBER OF PRIMITIVE AOS: 141
> NUMBER OF SYMMETRY AOS: 126
> NUMBER OF CONTRACTIONS: 90 ( 33A1 + 17B1 + 27B2 + 13A2 )
> NUMBER OF CORE ORBITALS: 3 ( 2A1 + 0B1 + 1B2 + 0A2 )
> NUMBER OF VALENCE ORBITALS: 12 ( 5A1 + 2B1 + 4B2 + 1A2 )
>
>
> NUCLEAR REPULSION ENERGY 64.98503542
>
> PRIMITIVE AO INTEGRALS NEGLECTED IF EXPONENTIAL FACTOR BELOW 10**(-14)
> CONTRACTED AO AND SO INTEGRALS NEGLECTED IF VALUE BELOW 10**(-12)
>
>
> Eigenvalues of metric
>
> 1 0.238E-02 0.368E-02 0.137E-01 0.316E-01 0.452E-01 0.485E-01 0.781E-01 0.115E+00
> 2 0.327E-01 0.491E-01 0.885E-01 0.207E+00 0.344E+00 0.472E+00 0.549E+00 0.574E+00
> 3 0.291E-02 0.481E-02 0.320E-01 0.407E-01 0.472E-01 0.845E-01 0.101E+00 0.182E+00
> 4 0.389E-01 0.965E-01 0.332E+00 0.419E+00 0.482E+00 0.604E+00 0.866E+00 0.100E+01
>
> Time for two-electron integrals: 3.62 SEC
>
> 1904403 INTEGRALS WRITTEN OUT IN 466 RECORDS ON RECORD 1290 OF FILE 1
>
>
> NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2201263 BUFFER LENGTH: 12288
> NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 2201265 RECORD LENGTH: 65536
>
> Memory used in sort: 2.28 MW
>
> SORT1 READ 1904403 AND WROTE 1964684 INTEGRALS IN 60 RECORDS. CPU TIME: 0.63 SEC, REAL TIME: 0.88 SEC
> SORT2 READ 1964684 AND WROTE 2201265 INTEGRALS IN 180 RECORDS. CPU TIME: 0.17 SEC, REAL TIME: 0.42 SEC
>
> FILE SIZES: FILE 1: 32.3 MBYTE, FILE 4: 31.5 MBYTE, TOTAL: 63.7 MBYTE
>
> 17.695 MB written to integral file
>
>
> OPERATOR DM FOR CENTRE 0 COORDINATES: 0.000000 0.000000 0.000000 FACTOR: 0.100000E+01
> 3
>
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 16 32.25 500 700 601 900 950 1001 1100 1400 1410 1200
> VAR GEOM BASINP SYMINP ZMAT BASIS S T V H0
> 1210 1080 1600 1650 1300 1700
> H01 AOSYM SMH MOLCAS ERIS OPER
>
> 2 12 1.19 500 600 700 1000 2100 2140 2141 2140(1) 601 1001
> VAR BASINP GEOM BASIS RHF MCSCF MCSCF MCSCF BASINP BASIS
> 2101 2142
> RHF MCSCF
>
> PROGRAMS * INT RESTART
> CPU TIMES * 4.62 0.00
> REAL TIME * 0 MIN, 6.02 SEC CPU TIME * 0 MIN, 4.65 SEC I/O TIME * 1 MIN,32.14 SEC
> DISK USED * 64.91 MB
> **********************************************************************************************************************************
>
> 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
>
>
>
> Number of optimized states: 4 Roots: 1 2 3 4
> Number of reference states: 4 Roots: 1 2 3 4
>
> Program parameters: NSTATE= 4 NSTATI= 4 NSTATR= 4 NCEPA = -1 NOKOP = 0 ITRDM = 0 ITRANS= 0
> IDIP =200 MAXIT = 20 MAXITI=100 MAXDAV= 12 MAXVI = 12 NOSING= 0 NOPAIR= 0
> MXSHRF= 6 IKCPS = 0 IOPTGM= 2 IOPTOR= 0 REFOPT= 1 IAVDEN= 0 IDELCG= 1
> IREST = 0 NATORB= 2 IPUNRF= 0 ISEP = 0 OLDDEN= 0 NSTPRI= 1 GPSFLI= -1
> CLUSTE= 0 CLOSED= 1 ILSTYP= 0 ITRLS = 0 ICCSD = 0 LOCAL = 0 IBASO = 0
> MP = 0 ITEDIS= 2 INCDIS= 1 MAXDIS= 6 ITYDIS= 1 BRUECK= 0 IBRSTR= 3
> INCBRK= 1 TRIPLE= 0 ICCTYP= 1 IHPPD = 0 ICCNEW= 0 I3EXT = 0 IDEB = 0
> IDLEIG= 1 IDFTYP= 1 IMP3 = 0 IPROCS= 0 NOINT = 0 NOREF = 1 IMP2G = 0
> IHINT = 0 IFDIA = 0 ISPARO= 1 JKSYM = 0 CPHF = 0 MP2D = -1 DKINT = 0
> NPKEX = 1 DRVK = 1 HLSTRA= 1 WIGNER= 1 DIIS_C= 1 MAXIT_= 50 MATEL = 0
> SPDEG = 1 MEMCPH= 0 DISM = 1 KDCPMA= 5 IKDCP_= 0 IREDTH= 0 USECS = 0
> IPROCC= 0 I3SAVE= 1 IKDCP = 1 USECI = 0 OLDPAI= 0 IPROCI= 0 KEEPCL= 1
> DISCON= 0 SHIFTE= 0 DIISIN= 0 MOLCAS= 0 MEM_PT= 0 RECORD= 0 RS2C = 0
>
> Reference symmetry: 3 Triplet
> Maximum shell in reference space 4
> Maximum shell inside CICON 7
>
> Maximum number of shells reduced from 7 to 6
> Maximum number of spin couplings: 297
>
> Reference space: 1716 conf 5222 CSFs
> N elec internal: 6555 conf 20790 CSFs
> N-1 el internal: 8350 conf 47520 CSFs
> N-2 el internal: 8930 conf 91126 CSFs
>
> Number of electrons in valence space: 12
> Maximum number of open shell orbitals in reference space: 8
> Maximum number of open shell orbitals in internal spaces: 12
>
>
> Number of core orbitals: 5 ( 3 0 2 0 )
> Number of active orbitals: 10 ( 4 2 3 1 )
> Number of external orbitals: 75 ( 26 15 22 12 )
>
> Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged)
>
> Integral transformation finished. Total CPU: 0.18 sec, npass= 1 Memory used: 0.20 MW
>
> Number of p-space configurations: 9
>
> Reference wavefunction optimized for reference space (refopt=1)
>
> State Reference Energy
> 1 -203.84748716
> 2 -203.71968659
> 3 -203.58057469
> 4 -203.55839384
>
> Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.72D-02
> Number of N-2 electron functions: 400
> Number of N-1 electron functions: 47520
>
> Number of internal configurations: 5222
> Number of singly external configurations: 890874
> Number of doubly external configurations: 286376
> Total number of contracted configurations: 1182472
> Total number of uncontracted configurations: 64665634
>
> Diagonal Coupling coefficients finished. Storage: 5816339 words, CPU-Time: 227.05 seconds.
> Energy denominators for pairs finished in 1 passes. Storage: 1625761 words, CPU-time: 0.07 seconds.
>
> ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
> 1 1 1 1.00000000 0.00000000 -203.84748716 0.00000000 -0.28564293 0.36D-01 0.31D-01 293.23
> 1 2 2 1.00000000 0.00000000 -203.71968659 0.00000000 -0.30038277 0.41D-01 0.33D-01 293.23
> 1 3 3 1.00000000 0.00000000 -203.58057469 0.00000000 -0.29882291 0.39D-01 0.33D-01 293.23
> 1 4 4 1.00000000 0.00000000 -203.55839384 0.00000000 -0.28963879 0.35D-01 0.32D-01 293.23
>
> GPQ1: 2 BATCHES OF G-OPERATORS PROCESSED
>
> ncsf= 1 3 9 28 90 297
>
> CSPAGE ERROR: is0=2131 is1=2130 is1t=2130 ismx=2131
> lenn= 234 nextrn= 26 nbuf= 938 lcoef= 0 lmx= 816
> isym=1 ishel1= 5 nshell= 6
>
>
> CSPAGE Buffer too small
>
>
>
> --
> Dr. David M. Hirst | D.M.Hirst at warwick.ac.uk
> Department of Chemistry, |
> University of Warwick, | Phone: +44-24-7652-3257
> Coventry CV4 7AL, UK. | Fax: +44-24-7652-4112
>
> WWW: http://www.warwick.ac.uk/fac/sci/Chemistry/astaff/hirst/index.htm
>
>
>
--
------------------------------------------------------------------------------
Kirk A. Peterson
Associate Professor Affiliate Senior Research Scientist
Department of Chemistry & Theory, Modeling, and Simulation
2710 University Dr. Environmental Molecular Sciences Laboratory
Washington State University Pacific Northwest National Laboratory
Richland, WA 99352 P.O. Box 999, Mail Stop K8-91
Office: (509) 376-2023, (509) 372-7282
Fax: (509) 376-0420
kirk.peterson at pnl.gov
http://www.tricity.wsu.edu/~kipeters/
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