diff --git a/examples/ccsd/h2o631g_ccsdt.out b/examples/ccsd/h2o631g_ccsdt.out new file mode 100644 index 0000000000..1b24289d5a --- /dev/null +++ b/examples/ccsd/h2o631g_ccsdt.out @@ -0,0 +1,310 @@ + argument 1 = h2o631g_ccsdt.nw + + + + + Northwest Computational Chemistry Package (NWChem) 2.1 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + + + + + COPYRIGHT (C) 1994, 1995, 1996, + 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-AC06-76RLO-1830 + 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 = columbia.npac.syr.edu + program = /home/A6G/bernhold/nwchem-dev/ccsd/nwchem/bin/IBM/nwchem + date = Sun Dec 8 17:21:30 1996 + compiled = Fri Dec 6 16:46:33 EST 1996 + source = /home/A6G/bernhold/nwchem-dev/ccsd/nwchem + input = h2o631g_ccsdt.nw + prefix = h2o631g. + data base = ./h2o631g.db + status = restart + nproc = 1 + + + Memory information + ------------------ + + heap = 1572865 doubles + stack = 1572865 doubles + global = 3145728 doubles (allocated separately from heap & stack) + total = 6291458 doubles + verify = no + hardfail = no + + + + + NWCHEM Input Module + ------------------- + + + Water in 6-31g basis set + ------------------------ + + + Read molecular orbitals from h2o631g.movecs + + + + Four-Index Transformation + ------------------------- + Number of basis functions: 13 + Number of shells: 7 + Number of occupied orbitals: 5 + Number of occ. correlated orbitals: 5 + Block length: 16 + Superscript MO index range: 1 - 5 + Subscript MO index range: 1 - 13 + MO coefficients read from: h2o631g.movecs + Number of operator matrices in core: 30 + Half-transformed integrals produced + + Pass: 1 Index range: 1 - 5 Time: .43 + MP2 Corr. energy: -.128686937845346 + + + Pair Energies + + -.00031 -.00022 -.00586 -.00015 -.01348 -.01475 -.00019 -.01064 + -.02044 -.01056 -.00017 -.01082 -.01604 -.01616 -.00891 + ------------------------------------------ + MP2 Energy (coupled cluster initial guess) + ------------------------------------------ + Reference energy: -75.984001502841750 + MP2 Corr. energy: -.128686937845346 + Total MP2 energy: -76.112688440687094 + doa 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + dob 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + dog 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + doh 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + dojk 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 + dos 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + dod 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + + + **************************************************************************** + the segmented parallel titan ccsd program: 1 nodes + **************************************************************************** + + + + + level of theory ccsd(t) + number of core 0 + number of occupied 5 + number of virtual 8 + number of deleted 0 + total functions 13 + number of shells 7 + basis label 566 + + + + ***** ccsd parameters ***** + iprt = 0 + convi = -8 + maxit = 20 + memory 3129840 + + +----------------------------------------------------------------------- + iter correlation delta rms + energy energy +----------------------------------------------------------------------- + Time around main block 0.408204000000000011 + 1 -.13096020817207D+00 -.1310D+00 .4548D-01 .6133D+00 .9961D-01 + Wall clock time 0.202271487623542634E-08 + Time around main block 0.417969999999999953 + 2 -.13381037636423D+00 -.2850D-02 .1402D-01 .4902D+00 .3904D-02 + Wall clock time 0.163248049496814152E-08 + Time around main block 0.386720000000000397 + 3 -.13487699387956D+00 -.1067D-02 .1229D-02 .4590D+00 .1952D-02 + Wall clock time 0.152841799329686556E-08 + Time around main block 0.384765999999999941 + 4 -.13517075999701D+00 -.2938D-03 .4435D-03 .4551D+00 .1952D-02 + Wall clock time 0.151541018058795607E-08 + Time around main block 0.386720000000000397 + 5 -.13520436830077D+00 -.3361D-04 .2009D-03 .4551D+00 .3906D-02 + Wall clock time 0.151541018058795607E-08 + Time around main block 0.386720000000000397 + 6 -.13521015467499D+00 -.5786D-05 .6346D-04 .4570D+00 .1954D-02 + Wall clock time 0.152191408694241082E-08 + Time around main block 0.388671999999999684 + 7 -.13521057446663D+00 -.4198D-06 .2716D-04 .4609D+00 .1954D-02 + Wall clock time 0.153492189965132031E-08 + Time around main block 0.386719999999999509 + 8 -.13521061676331D+00 -.4230D-07 .1145D-05 .4570D+00 .1952D-02 + Wall clock time 0.152191408694241082E-08 + Time around main block 0.390623999999999860 + 9 -.13521037638570D+00 .2404D-06 .2836D-05 .4609D+00 .1952D-02 + Wall clock time 0.153492189965132031E-08 + Time around main block 0.386718000000000117 + 10 -.13521029408749D+00 .8230D-07 .4077D-06 .4570D+00 .1954D-02 + Wall clock time 0.152191408694241082E-08 + Time around main block 0.388671999999999684 + 11 -.13521025253164D+00 .4156D-07 .2903D-06 .4590D+00 .1952D-02 + Wall clock time 0.152841799329686556E-08 + Time around main block 0.384765999999999941 + 12 -.13521024408367D+00 .8448D-08 .6802D-08 .4570D+00 .1952D-02 + Wall clock time 0.152191408694241082E-08 + *************converged************* +----------------------------------------------------------------------- + + ----------- + CCSD Energy + ----------- + Reference energy: -75.984001502841750 + CCSD corr. energy: -.135210244083673 + Total CCSD energy: -76.119211746925416 + memory 3129840 + + +*********triples calculation********* + + memory available 1563616 + total number of virtual orbitals 8 + number of virtuals per integral pass 8 + number of integral evaluations 1 + + commencing integral evaluation 1 + Time for integral evaluation pass 1 0.267578000000000316 + Time for triples evaluation pass 1 0.314452000000001064 + + pseudo-e(mp4) -.10884177467134E-02 + pseudo-e(mp5) .98235577484338E-04 + e(t) -.99018216922903E-03 + + + + ---------------summary--------------- + scf energy .00000000000000 + ccsd energy -.13521024408367 + triples energy -.00099018216923 + total energy -.13620042625290 + ------------------------------------- + + -------------- + CCSD(T) Energy + -------------- + Reference energy: -75.984001502841750 + CCSD corr. energy: -.135210244083673 + (T) corr. energy: -.000990182169229 + Total CCSD(T) energy: -76.120201929094648 + Wall-clock time for triples 0.201621096988097159E-08 + + node routine calls cpu i/o + 0 aoccsd 1 .02 .00 + 0 iterdrv 1 .03 .00 + 0 pampt 12 .12 .00 + 0 t2pm 12 .20 .00 + 0 sxy 12 3.40 .00 + 0 t2eri 9408 .30 .00 + 0 idx1 9408 .27 .00 + 0 idx2 336 .21 .00 + 0 idx34 12 .09 .00 + 0 ht2pm 12 .15 .00 + 0 itm 12 .50 .00 + 0 pdiis 12 .12 .00 + 0 triples 1 .29 .00 + 0 trpdrv 1 .05 .00 + 0 dovvv 1200 .09 .00 + 0 doooo 1200 .07 .00 + 0 tengy 1000 .05 .00 + Total 5.94 .00 + + + NWCHEM Input Module + ------------------- + + + + Summary of allocated global arrays + ---------------------------------- + + No active global arrays + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 192 192 2.70e+04 1.30e+04 1.40e+04 0 0 0 +bytes total: 1.96e+07 6.14e+06 6.52e+06 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 364352 bytes + + + + If you wish to cite NWChem in the references section of a + publication, please use the following citation: + + High Performance Computational Chemistry Group, "NWChem, + A Computational Chemistry Package for Parallel + Computers, Version 2.1," (1996), Pacific Northwest + National Laboratory, Richland, Washington 99352, USA. + + + + Total times cpu: 6.6s wall: 9.3s