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0.22076E-08 0.13490E-09 0.00000E+00 + 0.00000E+00 0.68871E-09 0.11124E-07 0.64562E-07 0.15848E-06 0.20605E-06 + 0.15846E-06 0.64557E-07 0.11123E-07 0.68870E-09 0.00000E+00 + 0.00000E+00 0.11851E-08 0.19051E-07 0.10992E-06 0.26830E-06 0.34802E-06 + 0.26828E-06 0.10991E-06 0.19050E-07 0.11851E-08 0.00000E+00 + 0.00000E+00 0.68871E-09 0.11124E-07 0.64562E-07 0.15848E-06 0.20605E-06 + 0.15846E-06 0.64557E-07 0.11123E-07 0.68870E-09 0.00000E+00 + 0.00000E+00 0.13490E-09 0.22076E-08 0.13020E-07 0.32438E-07 0.42434E-07 + 0.32435E-07 0.13019E-07 0.22076E-08 0.13490E-09 0.00000E+00 + 0.00000E+00 0.00000E+00 0.14775E-09 0.89068E-09 0.22630E-08 0.29835E-08 + 0.22628E-08 0.89062E-09 0.14774E-09 0.00000E+00 0.00000E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 + 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 diff --git a/QA/tests/tce_dplot/dplot_ccsd.nw b/QA/tests/tce_dplot/dplot_ccsd.nw new file mode 100644 index 0000000000..986a40db87 --- /dev/null +++ b/QA/tests/tce_dplot/dplot_ccsd.nw @@ -0,0 +1,35 @@ +start n2 + +permanent_dir /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/perm +scratch_dir /scratch + +geometry + n 0 0 0.53879155 + n 0 0 -0.53879155 +symmetry c1 +end + +basis +n library cc-pvdz +end + +tce +ccsd +densmat /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/n2.densmat +end + +task tce energy + +dplot + TITLE DENSITY + LimitXYZ + -3.0 3.0 10 + -3.0 3.0 10 + -3.0 3.0 10 + spin total + gaussian + output /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/dens_ccsd.cube + densmat /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/n2.densmat +end + +task dplot diff --git a/QA/tests/tce_dplot/dplot_ccsd.output b/QA/tests/tce_dplot/dplot_ccsd.output new file mode 100644 index 0000000000..c5ee1461d0 --- /dev/null +++ b/QA/tests/tce_dplot/dplot_ccsd.output @@ -0,0 +1,850 @@ +refund: UserID = d3p975 +refund: SLURM Job ID = 197368 +refund: Number of nodes = 3 +refund: Number of cores per node = 3 +refund: Number of cores = 9 +refund: Amount of time requested = 30 + +Processor list + +cu01n[3-5] + +ARMCI configured for 3 cluster nodes. Network protocol is 'OpenIB Verbs API'. +All connections between all procs tested: SUCCESS + argument 1 = /mscf/home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/dplot_ccsd.nw + + + + + Northwest Computational Chemistry Package (NWChem) 5.1 + ------------------------------------------------------ + + + 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, 2007, 2008 + 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 = cu1n3 + program = /scratch/nwchem + date = Mon Jun 15 16:57:07 2009 + + compiled = Tue_Jun_02_11:38:27_2009 + source = /home/d3p975/codes/nwchem-svn/nwchem + nwchem branch = Development + input = /mscf/home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/dplot_ccsd.nw + prefix = n2. + data base = /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/perm/n2.db + status = startup + nproc = 9 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/perm + 0 scratch = /scratch + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 n 7.0000 0.00000000 0.00000000 0.53879155 + 2 n 7.0000 0.00000000 0.00000000 -0.53879155 + + Atomic Mass + ----------- + + n 14.003070 + + + Effective nuclear repulsion energy (a.u.) 24.0628172444 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.07758 + + + XYZ format geometry + ------------------- + 2 + geometry + n 0.00000000 0.00000000 0.53879155 + n 0.00000000 0.00000000 -0.53879155 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 n | 1 n | 2.03634 | 1.07758 + ------------------------------------------------------------------------------ + number of included internuclear distances: 1 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + n (Nitrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 9.04600000E+03 0.000700 + 1 S 1.35700000E+03 0.005389 + 1 S 3.09300000E+02 0.027406 + 1 S 8.77300000E+01 0.103207 + 1 S 2.85600000E+01 0.278723 + 1 S 1.02100000E+01 0.448540 + 1 S 3.83800000E+00 0.278238 + 1 S 7.46600000E-01 0.015440 + + 2 S 9.04600000E+03 -0.000153 + 2 S 1.35700000E+03 -0.001208 + 2 S 3.09300000E+02 -0.005992 + 2 S 8.77300000E+01 -0.024544 + 2 S 2.85600000E+01 -0.067459 + 2 S 1.02100000E+01 -0.158078 + 2 S 3.83800000E+00 -0.121831 + 2 S 7.46600000E-01 0.549003 + + 3 S 2.24800000E-01 1.000000 + + 4 P 1.35500000E+01 0.039919 + 4 P 2.91700000E+00 0.217169 + 4 P 7.97300000E-01 0.510319 + + 5 P 2.18500000E-01 1.000000 + + 6 D 8.17000000E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + n cc-pvdz 6 15 3s2p1d + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 30 + atoms = 2 + closed shells = 7 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/perm/n2.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + n cc-pvdz 6 15 3s2p1d + + + + Forming initial guess at 0.7s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -108.60004629 + + Non-variational initial energy + ------------------------------ + + Total energy = -109.181382 + 1-e energy = -194.796865 + 2-e energy = 61.552665 + HOMO = -0.422231 + LUMO = 0.043667 + + + Starting SCF solution at 0.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 20 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 3.081E+03 #integrals = 3.370E+04 #direct = 0.0% #cached =100.0% + + + Integral file = /scratch/n2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 225835 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -108.9448513411 4.18E-01 1.88E-01 3.7 + 2 -108.9554437067 1.00E-01 4.86E-02 3.8 + 3 -108.9561229787 1.58E-03 9.45E-04 3.8 + 4 -108.9561231167 6.08E-06 4.21E-06 3.8 + + + Final RHF results + ------------------ + + Total SCF energy = -108.956123116655 + One-electron energy = -195.085335620908 + Two-electron energy = 62.066395259824 + Nuclear repulsion energy = 24.062817244429 + + Time for solution = 0.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -15.6814 + 2 -15.6775 + 3 -1.4865 + 4 -0.7680 + 5 -0.6285 + 6 -0.6172 + 7 -0.6172 + 8 0.1860 + 9 0.1860 + 10 0.5990 + 11 0.7980 + 12 0.8659 + 13 0.8659 + 14 0.8823 + 15 1.0554 + 16 1.0554 + 17 1.1346 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000E+00 E=-1.567750E+01 + MO Center= 2.5E-17, -6.4E-18, -2.0E-12, r^2= 3.1E-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.708337 2 N s 1 -0.708337 1 N s + + Vector 3 Occ=2.000000E+00 E=-1.486456E+00 + MO Center= -1.1E-16, 7.1E-16, 3.4E-16, r^2= 4.3E-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.331384 2 N s 2 0.331384 1 N s + 6 -0.222268 1 N pz 21 0.222268 2 N pz + 3 0.183742 1 N s 18 0.183742 2 N s + + Vector 4 Occ=2.000000E+00 E=-7.680312E-01 + MO Center= 2.8E-15, -9.4E-16, -1.2E-14, r^2= 1.3E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.434583 2 N s 3 -0.434583 1 N s + 17 0.324062 2 N s 2 -0.324062 1 N s + 21 -0.220831 2 N pz 6 -0.220831 1 N pz + + Vector 5 Occ=2.000000E+00 E=-6.285062E-01 + MO Center= 9.0E-15, -3.7E-15, 1.2E-14, r^2= 1.2E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.453089 1 N pz 21 -0.453089 2 N pz + 18 0.345356 2 N s 3 0.345356 1 N s + 9 0.209617 1 N pz 24 -0.209617 2 N pz + + Vector 6 Occ=2.000000E+00 E=-6.172011E-01 + MO Center= -7.5E-15, 7.0E-15, 1.8E-15, r^2= 8.9E-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.313479 1 N px 19 0.313479 2 N px + 5 -0.291653 1 N py 20 -0.291653 2 N py + 7 0.184683 1 N px 22 0.184683 2 N px + 8 -0.171824 1 N py 23 -0.171824 2 N py + + Vector 7 Occ=2.000000E+00 E=-6.172011E-01 + MO Center= -2.8E-15, -3.1E-15, -4.1E-16, r^2= 8.9E-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.313479 1 N py 20 0.313479 2 N py + 19 0.291653 2 N px 4 0.291653 1 N px + 8 0.184683 1 N py 23 0.184683 2 N py + 22 0.171824 2 N px 7 0.171824 1 N px + + Vector 8 Occ=0.000000E+00 E= 1.859870E-01 + MO Center= -2.7E-15, -6.9E-16, 4.9E-17, r^2= 1.4E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.666513 2 N px 7 -0.666513 1 N px + 4 -0.407642 1 N px 19 0.407642 2 N px + 23 0.197882 2 N py 8 -0.197882 1 N py + + Vector 9 Occ=0.000000E+00 E= 1.859870E-01 + MO Center= -6.0E-16, 1.8E-15, -2.8E-15, r^2= 1.4E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.666513 2 N py 8 -0.666513 1 N py + 5 -0.407642 1 N py 20 0.407642 2 N py + 22 -0.197882 2 N px 7 0.197882 1 N px + + Vector 10 Occ=0.000000E+00 E= 5.989657E-01 + MO Center= -1.6E-16, -9.6E-18, -1.2E-13, r^2= 3.3E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 4.049260 1 N s 18 -4.049260 2 N s + 24 -2.679456 2 N pz 9 -2.679456 1 N pz + 17 -0.176259 2 N s 2 0.176259 1 N s + + Vector 11 Occ=0.000000E+00 E= 7.980336E-01 + MO Center= -5.3E-16, -1.0E-15, 4.0E-14, r^2= 1.8E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.871304 1 N pz 24 -0.871304 2 N pz + 2 0.522503 1 N s 17 0.522503 2 N s + 3 -0.421146 1 N s 18 -0.421146 2 N s + 6 -0.336772 1 N pz 21 0.336772 2 N pz + 1 0.272862 1 N s 16 0.272862 2 N s + + Vector 12 Occ=0.000000E+00 E= 8.659339E-01 + MO Center= -1.9E-15, -5.3E-15, -9.7E-15, r^2= 1.7E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.597628 2 N py 5 0.597628 1 N py + 23 -0.582182 2 N py 8 -0.582182 1 N py + 19 0.216700 2 N px 4 0.216700 1 N px + 22 -0.211100 2 N px 7 -0.211100 1 N px + 14 -0.169182 1 N dyz 29 0.169182 2 N dyz + + Vector 13 Occ=0.000000E+00 E= 8.659339E-01 + MO Center= -5.2E-15, 1.9E-15, -5.9E-15, r^2= 1.7E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.597628 2 N px 4 0.597628 1 N px + 22 -0.582182 2 N px 7 -0.582182 1 N px + 20 -0.216700 2 N py 5 -0.216700 1 N py + 23 0.211100 2 N py 8 0.211100 1 N py + 12 -0.169182 1 N dxz 27 0.169182 2 N dxz + + Vector 14 Occ=0.000000E+00 E= 8.822551E-01 + MO Center= 9.1E-15, 4.0E-15, 1.6E-13, r^2= 2.4E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.079925 1 N s 18 1.079925 2 N s + 2 -0.709332 1 N s 17 -0.709332 2 N s + 24 -0.447009 2 N pz 9 0.447009 1 N pz + 6 -0.408309 1 N pz 21 0.408309 2 N pz + 1 -0.324251 1 N s 16 -0.324251 2 N s + + Vector 15 Occ=0.000000E+00 E= 1.055369E+00 + MO Center= 2.8E-16, 5.8E-17, 7.4E-15, r^2= 1.9E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.153542 1 N px 22 -1.153542 2 N px + 4 -0.723535 1 N px 19 0.723535 2 N px + 8 0.198162 1 N py 23 -0.198162 2 N py + + Vector 16 Occ=0.000000E+00 E= 1.055369E+00 + MO Center= 2.6E-17, -1.2E-16, 8.9E-15, r^2= 1.9E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.153542 1 N py 23 -1.153542 2 N py + 5 -0.723535 1 N py 20 0.723535 2 N py + 7 -0.198162 1 N px 22 0.198162 2 N px + + Vector 17 Occ=0.000000E+00 E= 1.134646E+00 + MO Center= -2.5E-16, -9.9E-17, -6.1E-14, r^2= 1.3E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.202794 2 N s 3 -2.202794 1 N s + 21 0.660920 2 N pz 6 0.660920 1 N pz + 9 0.461433 1 N pz 24 0.461433 2 N pz + 30 -0.380757 2 N dzz 15 0.380757 1 N dzz + 17 -0.375824 2 N s 2 0.375824 1 N s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 29.033037760134 0.000000000000 0.000000000000 + 0.000000000000 29.033037760134 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 N 7 7.00 2.00 0.85 0.90 2.15 1.04 0.06 + 2 N 7 7.00 2.00 0.85 0.90 2.15 1.04 0.06 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 14.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -7.496881 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -7.496881 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -8.649493 0.000000 14.513336 + + + Parallel integral file used 9 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). + ====================================================== + + General Information + ------------------- + Number of processors : 9 + Wavefunction type : Restricted Hartree-Fock + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + No. of orbitals : 60 + Alpha orbitals : 30 + Beta orbitals : 30 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : singlet + Number of AO functions : 30 + Number of AO shells : 12 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10E-09 + + Correlation Information + ----------------------- + Calculation type : Coupled-cluster singles & doubles + Perturbative correction : none + Max iterations : 100 + Residual threshold : 0.10E-06 + T(0) DIIS level shift : 0.00E+00 + L(0) DIIS level shift : 0.00E+00 + T(1) DIIS level shift : 0.00E+00 + L(1) DIIS level shift : 0.00E+00 + T(R) DIIS level shift : 0.00E+00 + T(I) DIIS level shift : 0.00E+00 + CC-T/L Amplitude update : 5-th order DIIS + I/O scheme : Global Array Library + + Memory Information + ------------------ + Available GA space size is 235928700 doubles + Available MA space size is 26212747 doubles + + Maximum block size 45 doubles + + tile_dim = 23 + + Block Spin Irrep Size Offset Alpha + ------------------------------------------------- + 1 alpha a 7 doubles 0 1 + 2 beta a 7 doubles 7 1 + 3 alpha a 23 doubles 14 3 + 4 beta a 23 doubles 37 3 + + Global array virtual files algorithm will be used + + Parallel file system coherency ......... OK + + SCF dipole moments / hartree & Debye + ------------------------------------ + X 0.0000000 0.0000000 + Y 0.0000000 0.0000000 + Z 0.0000000 0.0000000 + Total 0.0000000 0.0000000 + ------------------------------------ + + Cpu & wall time / sec 0.0 0.0 + + X axis ( a symmetry) + + dipole file size = 900 + dipole file name = /scratch/n2.d1x + + Y axis ( a symmetry) + + dipole file size = 900 + dipole file name = /scratch/n2.d1y + + Z axis ( a symmetry) + + dipole file size = 900 + dipole file name = /scratch/n2.d1z + + #quartets = 3.081E+03 #integrals = 3.370E+04 #direct = 0.0% #cached =100.0% + + + Integral file = /scratch/n2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 225835 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Fock matrix recomputed + 1-e file size = 900 + 1-e file name = /scratch/n2.f1 + Cpu & wall time / sec 0.0 0.1 + + tce_ao2e: fast2e=1 + half-transformed integrals in memory + + 2-e (intermediate) file size = 2140200 + 2-e (intermediate) file name = /scratch/n2.v2i + Cpu & wall time / sec 0.1 0.1 + + tce_mo2e: fast2e=1 + 2-e integrals stored in memory + + 2-e file size = 1356121 + 2-e file name = /scratch/n2.v2 + Cpu & wall time / sec 0.1 0.1 + T1-number-of-tasks 1 + + t1 file size = 161 + t1 file name = /scratch/n2.t1 + t1 file handle = -998 + T2-number-of-boxes 2 + + t2 file size = 51842 + t2 file name = /scratch/n2.t2 + t2 file handle = -992 + + CCSD iterations + ----------------------------------------------------------------- + Iter Residuum Correlation Cpu Wall V2*C2 + ----------------------------------------------------------------- + 1 0.1545212495643 -0.3113644265718 0.1 0.1 0.0 + 2 0.0417703097729 -0.3051401663799 0.1 0.1 0.0 + 3 0.0152780478575 -0.3134841414499 0.1 0.1 0.0 + 4 0.0074069046487 -0.3137841754255 0.1 0.1 0.0 + 5 0.0036859159394 -0.3145246653081 0.1 0.1 0.0 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0006588513418 -0.3148717237593 0.1 0.1 0.0 + 7 0.0002210833388 -0.3149136406044 0.1 0.2 0.0 + 8 0.0001039815767 -0.3149138551830 0.1 0.1 0.0 + 9 0.0000527814215 -0.3149149290637 0.1 0.1 0.0 + 10 0.0000277933537 -0.3149159511785 0.1 0.1 0.0 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000033504644 -0.3149176712862 0.1 0.1 0.0 + 12 0.0000011217496 -0.3149175034700 0.1 0.1 0.0 + 13 0.0000004519069 -0.3149176464237 0.1 0.1 0.0 + 14 0.0000002123784 -0.3149176537075 0.1 0.1 0.0 + 15 0.0000001000106 -0.3149176690594 0.1 0.1 0.0 + MICROCYCLE DIIS UPDATE: 15 5 + 16 0.0000000179153 -0.3149176771879 0.1 0.1 0.0 + ----------------------------------------------------------------- + Iterations converged + CCSD correlation energy / hartree = -0.314917677187887 + CCSD total energy / hartree = -109.271040793842886 + + Singles contributions + + Doubles contributions + + CCSD Lambda iterations + --------------------------------------------- + Iter Residuum Cpu Wall + --------------------------------------------- + 1 1.6042011181150 0.3 0.3 + 2 0.0425943249100 0.3 0.4 + 3 0.0026849927433 0.3 0.3 + 4 0.0004232720730 0.3 0.3 + 5 0.0000728675359 0.3 0.3 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0000091591094 0.3 0.3 + 7 0.0000012643201 0.3 0.3 + 8 0.0000002943174 0.3 0.4 + 9 0.0000000839443 0.3 0.4 + --------------------------------------------- + Iterations converged + + Singles contributions + + Doubles contributions + + CCSD dipole moments / hartree & Debye + ------------------------------------ + X 0.0000000 0.0000000 + Y 0.0000000 0.0000000 + Z 0.0000000 0.0000000 + Total 0.0000000 0.0000000 + ------------------------------------ + + Parallel integral file used 9 records with 0 large values + + + Task times cpu: 4.9s wall: 6.8s + + + NWChem Input Module + ------------------- + + + trying scf + trying dft + File vec is /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/perm/n2.movecs + + Limits (a.u.) specified for the density plot: + --------------------------------------------- + + From To # of spacings +X -5.66918 5.66918 10 +Y -5.66918 5.66918 10 +Z -5.66918 5.66918 10 + + Total number of grid points = 1331 + + 1-st set of MOs : /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/perm/n2.movecs + 1-st One Particle Reduced Density Matrix :/home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/n2.densmat + Output is written to : /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/dens_ccsd.cube + Type of picture : CHARGE DENSITY + Format used : Gaussian9x Cube + Spin : TOTAL + The density is computed using density matrices + The density is computed on the specified grid + max element 41.447135760904736 + + Aproximate Charge = 0.00 + + Task times cpu: 0.0s wall: 0.0s + + + 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: 1111 1111 6108 1103 3006 0 0 0 +number of processes/call 3.43e+00 1.84e+00 4.35e+00 0.00e+00 0.00e+00 +bytes total: 6.21e+08 2.79e+07 1.35e+08 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 3.88e+08 2.35e+07 9.37e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 3112848 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 17 37 + current total bytes 0 0 + maximum total bytes 1060424 22509576 + maximum total K-bytes 1061 22510 + maximum total M-bytes 2 23 + + + + ACKNOWLEDGEMENT + --------------- + + Please use the following acknowledgement where appropriate + for results obtained with NWChem: + + High Performance Computational Chemistry Group, "NWChem, A + Computational Chemistry Package for Parallel Computers, + Version 5.1.1" (2008), Pacific Northwest National Laboratory, + Richland, Washington 99352-0999, USA. + + + CITATION + -------- + + Please use the following citation when publishing results + obtained with NWChem: + + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach, + P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, + M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + A. Vazquez-Mayagoitia, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman + K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, + D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening + M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, + R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, + S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, + G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, + "NWChem, A Computational Chemistry Package for Parallel Computers, + Version 5.1.1" (2008), + Pacific Northwest National Laboratory, + Richland, Washington 99352-0999, USA. + + + + Total times cpu: 4.9s wall: 7.6s + Format used : Gaussian9x Cube + Format used : Gaussian9x Cube + Format used : Gaussian9x Cube + Format used : Gaussian9x Cube + Format used : Gaussian9x Cube + Format used : Gaussian9x Cube + Format used : Gaussian9x Cube + Format used : Gaussian9x Cube