From cb46c7586faecf609dbd024e62ed2ebfbbf54609 Mon Sep 17 00:00:00 2001 From: Marat Valiev Date: Thu, 6 Feb 2014 00:26:31 +0000 Subject: [PATCH] QA test for cosmo parameter file --- QA/tests/cosmo_params/cosmo_params.nw | 23 + QA/tests/cosmo_params/cosmo_params.out | 745 +++++++++++++++++++++++++ QA/tests/cosmo_params/marat.par | 5 + 3 files changed, 773 insertions(+) create mode 100644 QA/tests/cosmo_params/cosmo_params.nw create mode 100644 QA/tests/cosmo_params/cosmo_params.out create mode 100644 QA/tests/cosmo_params/marat.par diff --git a/QA/tests/cosmo_params/cosmo_params.nw b/QA/tests/cosmo_params/cosmo_params.nw new file mode 100644 index 0000000000..2f10921276 --- /dev/null +++ b/QA/tests/cosmo_params/cosmo_params.nw @@ -0,0 +1,23 @@ +start cosmo_params +#permanent_dir ./perm +#scratch_dir ./data +echo + title "h2o" +geometry nocenter noautosym +OW .0000000000 .0000000000 -.0486020332 +HW .7545655371 .0000000000 .5243010666 +H -.7545655371 .0000000000 .5243010666 +end +basis + * library 6-31g** +end + cosmo + dielec 78.0 + parameters marat.par + rsolv 0.50 + lineq 0 +# radius 1.40 +# 1.06 +# 1.16 + end + task dft energy diff --git a/QA/tests/cosmo_params/cosmo_params.out b/QA/tests/cosmo_params/cosmo_params.out new file mode 100644 index 0000000000..abbd1b993e --- /dev/null +++ b/QA/tests/cosmo_params/cosmo_params.out @@ -0,0 +1,745 @@ +refund: UserID = marat +refund: SLURM Job ID = 1032777 +refund: Number of nodes = 4 +refund: Number of cores per node = 16 +refund: Number of cores = 64 +refund: Amount of time requested = 30 +refund: Directory = /home/marat/codes/nwchem-dev/QA/tests/cosmo_params + +Processor list + +g[0-3] + + argument 1 = /home/marat/codes/nwchem-dev/QA/tests/cosmo_params/cosmo_params.nw + + + +============================== echo of input deck ============================== +start cosmo_params +permanent_dir ./perm +scratch_dir ./data +echo + title "h2o" +geometry nocenter noautosym +OW .0000000000 .0000000000 -.0486020332 +HW .7545655371 .0000000000 .5243010666 +H -.7545655371 .0000000000 .5243010666 +end +basis + * library 6-31g** +end + cosmo + dielec 78.0 + parameters marat.par + rsolv 0.50 + lineq 0 +# radius 1.40 +# 1.06 +# 1.16 + 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 = g0 + program = /scratch/nwchem + date = Wed Feb 5 15:45:38 2014 + + compiled = Wed_Feb_05_15:41:04_2014 + source = /home/marat/codes/nwchem-dev + nwchem branch = Development + nwchem revision = 25198 + ga revision = 10467 + input = /home/marat/codes/nwchem-dev/QA/tests/cosmo_params/cosmo_params.nw + prefix = cosmo_params. + data base = ./perm/cosmo_params.db + status = startup + nproc = 64 + 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 = ./perm + 0 scratch = ./data + + + + + NWChem Input Module + ------------------- + + + h2o + --- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + ------ + auto-z + ------ + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 OW 8.0000 0.00000000 0.00000000 -0.04860203 + 2 HW 1.0000 0.75456554 0.00000000 0.52430107 + 3 H 1.0000 -0.75456554 0.00000000 0.52430107 + + Atomic Mass + ----------- + + OW 15.994910 + HW 1.007825 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.2874668371 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 1.2468145009 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 0.94741 + 2 Stretch 1 3 0.94741 + 3 Bend 2 1 3 105.58490 + + + XYZ format geometry + ------------------- + 3 + geometry + OW 0.00000000 0.00000000 -0.04860203 + HW 0.75456554 0.00000000 0.52430107 + H -0.75456554 0.00000000 0.52430107 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 HW | 1 OW | 1.79035 | 0.94741 + 3 H | 1 OW | 1.79035 | 0.94741 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 HW | 1 OW | 3 H | 105.58 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + library name resolved from: environment + library file name is: < + /home/scicons/felicia/apps/nwchem/nwchem-6.3/src/basis/libraries/> + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31g** on all atoms + + + Keyword RSOLV is obsolete and ignored (see York, Karplus, doi:10.1021/jp992097l + ) + + NWChem DFT Module + ----------------- + + + h2o + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + OW (Oxygen) + ----------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + HW (Hydrogen) + ------------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + 3 P 1.10000000E+00 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + 3 P 1.10000000E+00 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + OW 6-31g** 6 15 3s2p1d + HW 6-31g** 3 5 2s1p + H 6-31g** 3 5 2s1p + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + OW 6-31g** 6 15 3s2p1d + HW 6-31g** 3 5 2s1p + H 6-31g** 3 5 2s1p + + + looking for parfile in /home/marat/data/marat.par + looking for parfile in ./perm/marat.par + looking for parfile in ./marat.par + found parfile in ./marat.par + processing cosmo parameter file ./marat.par + N 2.12600 + HW 1.06000 + H 1.16000 + O 1.40000 + C 1.63500 + setting custom COSMO radius based on element match: O O 1.400 + setting custom COSMO radius based on name match: HW 1.060 + setting custom COSMO radius based on name match: H 1.160 + + --------------- + -cosmo- solvent + --------------- + dielectric constant -eps- = 78.00 + charge screening approach = 2 + screen = (eps-1)/(eps ) = 0.98718 + -lineq- algorithm = 0 + -bem- low level = 2 + -bem- high level = 2 + -bem- from -octahedral- + solvent radius (ang.) = 0.500 + gaussian surface charge width = 0.98000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.400 + 2 1.000 1.060 + 3 1.000 1.160 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 -0.09184453 1.400 + 2 1.42592211 0.00000000 0.99078535 1.060 + 3 -1.42592211 0.00000000 0.99078535 1.160 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 20, 0 ) 0 + 3 ( 20, 0 ) 0 + number of -cosmo- surface points = 60 + molecular surface = 31.807 angstrom**2 + molecular volume = 13.219 angstrom**3 + G(cav/disp) = 1.019 kcal/mol + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 25 + number of shells: 12 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 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. + --- ---------- --------- --------- --------- + OW 0.60 49 5.0 434 + HW 0.35 45 6.0 434 + H 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + 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 30 iters 30 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: -75.75081731 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.937479 + 1-e energy = -121.880910 + 2-e energy = 36.655964 + HOMO = -0.474852 + LUMO = 0.117559 + + Time after variat. SCF: 1.8 + Time prior to 1st pass: 1.8 + + #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./data/cosmo_params.aoints.00 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 5383208 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./data/cosmo_params.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 49926882 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.95 12949633 + Stack Space remaining (MW): 13.11 13106954 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO gas phase + d= 0,ls=0.0,diis 1 -75.8164858642 -8.51D+01 3.49D-02 5.66D-01 3.2 + d= 0,ls=0.0,diis 2 -75.7843104223 3.22D-02 2.22D-02 7.75D-01 3.3 + d= 0,ls=0.0,diis 3 -75.8492469513 -6.49D-02 3.95D-03 5.32D-02 3.3 + d= 0,ls=0.0,diis 4 -75.8538046105 -4.56D-03 4.31D-04 4.13D-04 3.3 + d= 0,ls=0.0,diis 5 -75.8538459506 -4.13D-05 3.02D-05 3.92D-07 3.3 + d= 0,ls=0.0,diis 6 -75.8538460025 -5.19D-08 3.86D-06 3.23D-08 3.3 + setting custom COSMO radius based on element match: O O 1.400 + setting custom COSMO radius based on name match: HW 1.060 + setting custom COSMO radius based on name match: H 1.160 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.95 12949369 + Stack Space remaining (MW): 13.11 13106954 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -75.8699783756 -1.61D-02 7.33D-03 1.21D-02 3.3 + setting custom COSMO radius based on element match: O O 1.400 + setting custom COSMO radius based on name match: HW 1.060 + setting custom COSMO radius based on name match: H 1.160 + d= 0,ls=0.0,diis 2 -75.8721334716 -2.16D-03 2.14D-03 7.81D-03 3.3 + setting custom COSMO radius based on element match: O O 1.400 + setting custom COSMO radius based on name match: HW 1.060 + setting custom COSMO radius based on name match: H 1.160 + d= 0,ls=0.0,diis 3 -75.8726385243 -5.05D-04 8.42D-04 2.10D-03 3.3 + setting custom COSMO radius based on element match: O O 1.400 + setting custom COSMO radius based on name match: HW 1.060 + setting custom COSMO radius based on name match: H 1.160 + d= 0,ls=0.0,diis 4 -75.8728123199 -1.74D-04 6.82D-05 1.73D-05 3.4 + setting custom COSMO radius based on element match: O O 1.400 + setting custom COSMO radius based on name match: HW 1.060 + setting custom COSMO radius based on name match: H 1.160 + d= 0,ls=0.0,diis 5 -75.8728138553 -1.54D-06 8.36D-06 1.61D-07 3.4 + setting custom COSMO radius based on element match: O O 1.400 + setting custom COSMO radius based on name match: HW 1.060 + setting custom COSMO radius based on name match: H 1.160 + d= 0,ls=0.0,diis 6 -75.8728138708 -1.56D-08 6.51D-07 6.41D-10 3.4 + + + Total DFT energy = -75.872813870839 + One electron energy = -123.559347252553 + Coulomb energy = 47.020872443395 + Exchange-Corr. energy = -8.792182736851 + Nuclear repulsion energy = 9.287466837077 + + Numeric. integr. density = 10.000001347213 + + Total iterative time = 1.6s + + + COSMO solvation results + ----------------------- + + gas phase energy = -75.8538460025 + sol phase energy = -75.8728138708 + (electrostatic) solvation energy = 0.0189678683 ( 11.90 kcal/mol) + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.860234D+01 + MO Center= -7.9D-07, -5.0D-18, -4.9D-02, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.990617 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.061195D-01 + MO Center= -2.7D-03, 1.6D-16, 1.5D-01, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.456357 1 O s 6 0.435475 1 O s + 1 -0.212940 1 O s 21 0.151047 3 H s + + Vector 3 Occ=2.000000D+00 E=-4.670142D-01 + MO Center= -3.2D-04, -3.3D-17, 1.5D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.528469 1 O px 7 0.268942 1 O px + 21 -0.232163 3 H s 16 0.230082 2 H s + + Vector 4 Occ=2.000000D+00 E=-3.247858D-01 + MO Center= -8.5D-04, -3.3D-17, -1.5D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.561903 1 O pz 9 0.396509 1 O pz + 6 -0.385899 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.487064D-01 + MO Center= -2.6D-04, 1.2D-17, -2.7D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.632243 1 O py 8 0.508009 1 O py + + Vector 6 Occ=0.000000D+00 E= 7.324694D-02 + MO Center= -6.4D-02, -1.3D-16, 6.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.183701 1 O s 22 -0.993603 3 H s + 17 -0.908113 2 H s 9 0.430155 1 O pz + 5 0.251477 1 O pz 2 0.179535 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.594782D-01 + MO Center= 6.6D-02, -1.0D-17, 6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.293854 2 H s 22 -1.228750 3 H s + 7 -0.711388 1 O px 3 -0.428917 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.389204D-01 + MO Center= -1.4D-01, -1.5D-15, 2.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.813387 3 H s 22 -0.763027 3 H s + 16 -0.716181 2 H s 17 0.651827 2 H s + 12 -0.468055 1 O dxz 7 0.317369 1 O px + + Vector 9 Occ=0.000000D+00 E= 7.481636D-01 + MO Center= 1.3D-01, 4.6D-15, -2.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.820966 1 O pz 5 0.798774 1 O pz + 17 0.449260 2 H s 6 0.418069 1 O s + 16 -0.398555 2 H s 10 -0.327686 1 O dxx + 2 -0.290686 1 O s 22 0.264777 3 H s + 15 -0.194885 1 O dzz 21 -0.192060 3 H s + + Vector 10 Occ=0.000000D+00 E= 8.075162D-01 + MO Center= -3.0D-04, -2.2D-15, -4.9D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.036875 1 O py 4 0.966784 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.421375D-01 + MO Center= -1.7D-03, -1.0D-16, 2.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.140256 1 O s 16 0.712005 2 H s + 2 -0.701460 1 O s 21 0.691485 3 H s + 22 -0.576478 3 H s 17 -0.570804 2 H s + 9 -0.541952 1 O pz 13 -0.328926 1 O dyy + 5 0.245105 1 O pz 15 -0.183658 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 9.476576D-01 + MO Center= 7.2D-03, 5.6D-16, 2.5D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.828840 1 O px 17 -1.106215 2 H s + 22 1.100502 3 H s 3 -0.864736 1 O px + 12 0.202216 1 O dxz + + Vector 13 Occ=0.000000D+00 E= 1.121642D+00 + MO Center= 3.4D-03, -2.1D-16, 4.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.637397 1 O s 2 -1.468393 1 O s + 9 0.979082 1 O pz 17 -0.859805 2 H s + 22 -0.848799 3 H s 10 -0.612205 1 O dxx + 5 -0.346969 1 O pz 15 -0.333957 1 O dzz + 13 -0.283439 1 O dyy 16 -0.269336 2 H s + + Vector 14 Occ=0.000000D+00 E= 1.458757D+00 + MO Center= -4.6D-03, -2.6D-16, 1.8D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.196567 1 O dxy 24 -0.339023 3 H py + 19 0.331528 2 H py + + Vector 15 Occ=0.000000D+00 E= 1.475958D+00 + MO Center= -9.8D-04, -1.0D-16, 3.8D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.879393 1 O s 15 -0.806768 1 O dzz + 9 0.475107 1 O pz 2 -0.314149 1 O s + 13 0.279034 1 O dyy 10 0.248893 1 O dxx + 25 -0.243270 3 H pz 20 -0.240643 2 H pz + 16 -0.227736 2 H s 21 -0.226168 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.02931789 + + moments of inertia (a.u.) + ------------------ + 2.098117097590 0.000000000000 0.000000000000 + 0.000000000000 6.196445222521 0.000000000000 + 0.000000000000 0.000000000000 4.098328124931 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.015605 0.007802 0.007802 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 0.985629 -0.130593 -0.130593 1.246815 + + 2 2 0 0 -2.964483 -3.515496 -3.515496 4.066508 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.013520 0.006760 0.006760 0.000000 + 2 0 2 0 -5.342584 -2.671292 -2.671292 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.204034 -3.117414 -3.117414 2.030795 + + + Parallel integral file used 64 records with 0 large values + + + Task times cpu: 2.1s wall: 8.9s + + + 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: 226 226 902 262 203 0 0 9 +number of processes/call 3.15e+00 2.47e+00 6.33e+00 0.00e+00 0.00e+00 +bytes total: 1.63e+06 4.03e+05 6.98e+05 0.00e+00 0.00e+00 7.20e+01 +bytes remote: 9.17e+05 1.25e+05 4.51e+05 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 72200 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 27 45 + current total bytes 0 0 + maximum total bytes 1262528 22510568 + maximum total K-bytes 1263 22511 + maximum total M-bytes 2 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, T. Risthaus, M. Malagoli,J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + 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: 3.4s wall: 14.7s diff --git a/QA/tests/cosmo_params/marat.par b/QA/tests/cosmo_params/marat.par new file mode 100644 index 0000000000..b3a3108960 --- /dev/null +++ b/QA/tests/cosmo_params/marat.par @@ -0,0 +1,5 @@ +N 2.126 +HW 1.06 +H 1.16 +O 1.4 +C 1.635