From c1d9d146e5d321bf8fd92e3a7987da66db303bcc Mon Sep 17 00:00:00 2001 From: Niri Govind Date: Wed, 19 Jun 2013 05:25:31 +0000 Subject: [PATCH] bvp86 functional test --- QA/tests/ch3f_bvp86/ch3f_bvp86.nw | 28 ++ QA/tests/ch3f_bvp86/ch3f_bvp86.out | 689 +++++++++++++++++++++++++++++ 2 files changed, 717 insertions(+) create mode 100644 QA/tests/ch3f_bvp86/ch3f_bvp86.nw create mode 100644 QA/tests/ch3f_bvp86/ch3f_bvp86.out diff --git a/QA/tests/ch3f_bvp86/ch3f_bvp86.nw b/QA/tests/ch3f_bvp86/ch3f_bvp86.nw new file mode 100644 index 0000000000..b4549b0b6a --- /dev/null +++ b/QA/tests/ch3f_bvp86/ch3f_bvp86.nw @@ -0,0 +1,28 @@ +start + +echo + +title ch3f_bvp86 + +geometry noautoz units angstrom nocenter +symmetry c1 +c 0.0 0.0 0.0 +f 0.0 0.0 1.383 +h 1.028 0.0 -0.350 +h -0.514 0.890 -0.350 +h -0.514 -0.890 -0.350 +end + +BASIS "ao basis" PRINT +* library 6-311G +END + +charge 0 + +#BVP86 functional +dft + xc vwn_5 1.0 becke88 1.0 perdew86 1.0 + maxiter 100 +end + +task dft energy diff --git a/QA/tests/ch3f_bvp86/ch3f_bvp86.out b/QA/tests/ch3f_bvp86/ch3f_bvp86.out new file mode 100644 index 0000000000..3daddf1486 --- /dev/null +++ b/QA/tests/ch3f_bvp86/ch3f_bvp86.out @@ -0,0 +1,689 @@ + argument 1 = ch3f_bvp86.nw + + + +============================== echo of input deck ============================== +start + +echo + +title ch3f_bvp86 + +geometry noautoz units angstrom nocenter +symmetry c1 +c 0.0 0.0 0.0 +f 0.0 0.0 1.383 +h 1.028 0.0 -0.350 +h -0.514 0.890 -0.350 +h -0.514 -0.890 -0.350 +end + +BASIS "ao basis" PRINT +* library 6-311G +END + +charge 0 + +#BVP86 functional +dft + xc vwn_5 1.0 becke88 1.0 perdew86 1.0 + maxiter 100 +end + +task dft energy +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2013 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = orion + program = ../../../bin/LINUX64/nwchem + date = Tue Jun 18 22:23:54 2013 + + compiled = Thu_Jun_06_17:42:38_2013 + source = /home/niri/nwchem/nwchem-trunk + nwchem branch = Development + nwchem revision = 24145 + ga revision = 10380 + input = ch3f_bvp86.nw + prefix = ch3f_bvp86. + data base = ./ch3f_bvp86.db + status = startup + nproc = 4 + 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 = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + ch3f_bvp86 + ---------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00000000 0.00000000 0.00000000 + 2 f 9.0000 0.00000000 0.00000000 1.38300000 + 3 h 1.0000 1.02800000 0.00000000 -0.35000000 + 4 h 1.0000 -0.51400000 0.89000000 -0.35000000 + 5 h 1.0000 -0.51400000 -0.89000000 -0.35000000 + + Atomic Mass + ----------- + + c 12.000000 + f 18.998400 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 37.4174025949 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 21.5372070918 + + + XYZ format geometry + ------------------- + 5 + geometry + c 0.00000000 0.00000000 0.00000000 + f 0.00000000 0.00000000 1.38300000 + h 1.02800000 0.00000000 -0.35000000 + h -0.51400000 0.89000000 -0.35000000 + h -0.51400000 -0.89000000 -0.35000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 f | 1 c | 2.61349 | 1.38300 + 3 h | 1 c | 2.05214 | 1.08595 + 4 h | 1 c | 2.05172 | 1.08572 + 5 h | 1 c | 2.05172 | 1.08572 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 f | 1 c | 3 h | 108.80 + 2 f | 1 c | 4 h | 108.81 + 2 f | 1 c | 5 h | 108.81 + 3 h | 1 c | 4 h | 110.14 + 3 h | 1 c | 5 h | 110.14 + 4 h | 1 c | 5 h | 110.12 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-311G on all atoms + + + + NWChem DFT Module + ----------------- + + + ch3f_bvp86 + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + c (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 4.56324000E+03 0.001967 + 1 S 6.82024000E+02 0.015231 + 1 S 1.54973000E+02 0.076127 + 1 S 4.44553000E+01 0.260801 + 1 S 1.30290000E+01 0.616462 + 1 S 1.82773000E+00 0.221006 + + 2 S 2.09642000E+01 0.114660 + 2 S 4.80331000E+00 0.919999 + 2 S 1.45933000E+00 -0.003031 + + 3 P 2.09642000E+01 0.040249 + 3 P 4.80331000E+00 0.237594 + 3 P 1.45933000E+00 0.815854 + + 4 S 4.83456000E-01 1.000000 + + 5 P 4.83456000E-01 1.000000 + + 6 S 1.45585000E-01 1.000000 + + 7 P 1.45585000E-01 1.000000 + + f (Fluorine) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.14271000E+04 0.001801 + 1 S 1.72235000E+03 0.013742 + 1 S 3.95746000E+02 0.068133 + 1 S 1.15139000E+02 0.233325 + 1 S 3.36026000E+01 0.589086 + 1 S 4.91901000E+00 0.299505 + + 2 S 5.54441000E+01 0.114536 + 2 S 1.26323000E+01 0.920512 + 2 S 3.71756000E+00 -0.003378 + + 3 P 5.54441000E+01 0.035461 + 3 P 1.26323000E+01 0.237451 + 3 P 3.71756000E+00 0.820458 + + 4 S 1.16545000E+00 1.000000 + + 5 P 1.16545000E+00 1.000000 + + 6 S 3.21892000E-01 1.000000 + + 7 P 3.21892000E-01 1.000000 + + h (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.38650000E+01 0.025494 + 1 S 5.09479000E+00 0.190373 + 1 S 1.15879000E+00 0.852161 + + 2 S 3.25840000E-01 1.000000 + + 3 S 1.02741000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + c 6-311G 7 13 4s3p + f 6-311G 7 13 4s3p + h 6-311G 3 3 3s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 35 + number of shells: 23 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + VWN V Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + c 0.70 49 6.0 434 + f 0.50 49 7.0 434 + h 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 233 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -138.57325452 + + Non-variational initial energy + ------------------------------ + + Total energy = -139.229769 + 1-e energy = -264.952728 + 2-e energy = 88.305556 + HOMO = -0.441631 + LUMO = 0.112239 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + Integral file = ./ch3f_bvp86.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 4057 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.714D+04 #integrals = 1.407D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./ch3f_bvp86.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 11 Max. recs in file = 21643 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12773470 + Stack Space remaining (MW): 13.11 13106861 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -139.7027122951 -1.77D+02 2.37D-02 6.21D-01 0.4 + d= 0,ls=0.0,diis 2 -139.6367673823 6.59D-02 1.54D-02 1.32D+00 0.6 + d= 0,ls=0.0,diis 3 -139.7511454982 -1.14D-01 2.19D-03 6.01D-02 0.7 + d= 0,ls=0.0,diis 4 -139.7544349604 -3.29D-03 1.04D-03 3.88D-03 0.9 + d= 0,ls=0.0,diis 5 -139.7548445262 -4.10D-04 3.09D-04 2.73D-04 1.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -139.7548760449 -3.15D-05 1.74D-05 1.13D-06 1.3 + d= 0,ls=0.0,diis 7 -139.7548761721 -1.27D-07 1.55D-06 2.89D-09 1.4 + + + Total DFT energy = -139.754876172123 + One electron energy = -266.546805909889 + Coulomb energy = 106.409951826196 + Exchange-Corr. energy = -17.035424683336 + Nuclear repulsion energy = 37.417402594906 + + Numeric. integr. density = 18.000000020343 + + Total iterative time = 1.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.423764D+01 + MO Center= -2.8D-09, -2.9D-14, 1.4D+00, r^2= 1.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.548742 2 F s 15 0.470734 2 F s + + Vector 2 Occ=2.000000D+00 E=-9.962171D+00 + MO Center= -5.8D-08, 1.3D-12, 1.5D-04, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.564010 1 C s 2 0.462299 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.092170D+00 + MO Center= -4.6D-06, -5.1D-11, 1.2D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.570270 2 F s 23 0.451122 2 F s + 15 -0.192013 2 F s + + Vector 4 Occ=2.000000D+00 E=-6.403502D-01 + MO Center= -1.9D-04, 1.1D-09, 5.7D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.464876 1 C s 10 0.321718 1 C s + 23 -0.219900 2 F s 19 -0.200216 2 F s + 2 -0.166245 1 C s + + Vector 5 Occ=2.000000D+00 E=-4.320814D-01 + MO Center= 1.3D-01, -1.8D-07, 3.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.292109 1 C px 20 0.222972 2 F px + 24 0.191010 2 F px 11 0.188704 1 C px + 3 0.184832 1 C px 16 0.156453 2 F px + 28 0.155154 3 H s + + Vector 6 Occ=2.000000D+00 E=-4.320722D-01 + MO Center= -1.4D-01, -4.0D-08, 3.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.292240 1 C py 21 0.223088 2 F py + 25 0.191119 2 F py 12 0.188767 1 C py + 4 0.184929 1 C py 17 0.156536 2 F py + + Vector 7 Occ=2.000000D+00 E=-4.315500D-01 + MO Center= 1.1D-02, 2.2D-07, 9.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.356474 2 F pz 26 0.310464 2 F pz + 9 -0.254852 1 C pz 18 0.251003 2 F pz + 5 -0.158483 1 C pz 23 0.159008 2 F s + + Vector 8 Occ=2.000000D+00 E=-2.861410D-01 + MO Center= 1.1D-01, -7.4D-06, 8.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.404591 2 F px 20 0.388518 2 F px + 16 0.281174 2 F px 28 -0.218831 3 H s + 7 -0.158314 1 C px + + Vector 9 Occ=2.000000D+00 E=-2.861360D-01 + MO Center= -1.1D-01, 7.4D-06, 8.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.404587 2 F py 21 0.388511 2 F py + 17 0.281169 2 F py 31 -0.189519 4 H s + 34 0.189512 5 H s 8 -0.158329 1 C py + + Vector 10 Occ=0.000000D+00 E= 3.798471D-02 + MO Center= 4.3D-04, 1.5D-09, -3.8D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.807726 1 C s 29 -0.878630 3 H s + 32 -0.878011 4 H s 35 -0.878011 5 H s + 13 -0.500395 1 C pz 6 0.217620 1 C s + 9 -0.153730 1 C pz + + Vector 11 Occ=0.000000D+00 E= 6.067031D-02 + MO Center= -8.3D-05, 3.7D-09, 7.5D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.988604 1 C pz 10 0.804615 1 C s + 23 -0.783582 2 F s 26 0.484862 2 F pz + 9 0.298051 1 C pz 22 0.241527 2 F pz + 6 0.231684 1 C s 29 -0.183092 3 H s + 32 -0.183496 4 H s 35 -0.183496 5 H s + + Vector 12 Occ=0.000000D+00 E= 9.304060D-02 + MO Center= 6.9D-01, 1.3D-06, -4.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.882066 3 H s 11 -1.092194 1 C px + 32 -0.941631 4 H s 35 -0.941628 5 H s + 7 -0.301918 1 C px 3 -0.188301 1 C px + 28 0.164115 3 H s + + Vector 13 Occ=0.000000D+00 E= 9.306786D-02 + MO Center= -6.9D-01, -1.3D-06, -4.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.630656 4 H s 35 -1.630658 5 H s + 12 -1.092196 1 C py 8 -0.301886 1 C py + 4 -0.188286 1 C py + + Vector 14 Occ=0.000000D+00 E= 2.814998D-01 + MO Center= 1.9D-01, -2.5D-07, -9.0D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.475037 1 C py 31 -1.127009 4 H s + 34 1.127009 5 H s 32 0.313078 4 H s + 35 -0.313078 5 H s 25 -0.261719 2 F py + + Vector 15 Occ=0.000000D+00 E= 2.815396D-01 + MO Center= -1.9D-01, 2.5D-07, -9.0D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.475201 1 C px 28 -1.301877 3 H s + 31 0.650461 4 H s 34 0.650462 5 H s + 29 0.361962 3 H s 24 -0.261746 2 F px + 32 -0.180395 4 H s 35 -0.180395 5 H s + + Vector 16 Occ=0.000000D+00 E= 3.811047D-01 + MO Center= 8.2D-05, 1.1D-09, -1.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.253804 1 C pz 9 -0.736224 1 C pz + 6 -0.502069 1 C s 28 0.479841 3 H s + 31 0.480347 4 H s 34 0.480347 5 H s + 10 -0.467263 1 C s 23 -0.322949 2 F s + 5 -0.259958 1 C pz 22 -0.231040 2 F pz + + Vector 17 Occ=0.000000D+00 E= 4.360177D-01 + MO Center= -3.7D-04, -3.2D-09, -6.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.585198 1 C s 28 -1.109671 3 H s + 31 -1.110469 4 H s 34 -1.110469 5 H s + 9 -0.510048 1 C pz 23 -0.455979 2 F s + 13 0.328043 1 C pz 29 0.315203 3 H s + 32 0.313165 4 H s 35 0.313165 5 H s + + Vector 18 Occ=0.000000D+00 E= 5.185406D-01 + MO Center= 2.7D-01, -8.3D-10, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.991250 1 C px 29 -2.000748 3 H s + 7 -1.024362 1 C px 32 1.000584 4 H s + 35 1.000584 5 H s 28 0.485771 3 H s + 3 -0.273294 1 C px 31 -0.243989 4 H s + 34 -0.243989 5 H s + + Vector 19 Occ=0.000000D+00 E= 5.185811D-01 + MO Center= -2.7D-01, 3.6D-09, -2.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.990955 1 C py 32 -1.733155 4 H s + 35 1.733155 5 H s 8 -1.024409 1 C py + 31 0.421638 4 H s 34 -0.421638 5 H s + 4 -0.273295 1 C py + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 1.40064031 + + moments of inertia (a.u.) + ------------------ + 70.045742832072 0.000000000000 0.000000000000 + 0.000000000000 70.049255463773 0.000000000000 + 0.000000000000 0.000000000000 11.406609230869 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 -0.000112 -0.000056 -0.000056 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.807476 -11.172341 -11.172341 21.537207 + + 2 2 0 0 -8.790937 -7.225851 -7.225851 5.660765 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000117 0.000058 0.000058 0.000000 + 2 0 2 0 -8.791630 -7.224455 -7.224455 5.657280 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -11.255510 -37.020447 -37.020447 62.785385 + + + Parallel integral file used 5 records with 0 large values + + + Task times cpu: 1.5s wall: 2.8s + + + 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: 152 152 5625 479 2982 0 0 323 +number of processes/call 1.18e+00 1.44e+00 1.08e+00 0.00e+00 0.00e+00 +bytes total: 3.95e+06 7.31e+05 1.91e+06 0.00e+00 0.00e+00 2.58e+03 +bytes remote: 8.27e+05 1.53e+05 3.53e+05 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 216800 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 23 47 + current total bytes 0 0 + maximum total bytes 2669848 22511376 + maximum total K-bytes 2670 22512 + maximum total M-bytes 3 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, 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, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. Wong, Z. Zhang. + + Total times cpu: 1.5s wall: 3.0s