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QA test for cosmo parameter file

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Marat Valiev 2014-02-06 00:26:31 +00:00
parent 7d6d203ec0
commit cb46c7586f
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QA/tests/cosmo_params/cosmo_params.nw Normal file
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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

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QA/tests/cosmo_params/cosmo_params.out Normal file
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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

5
QA/tests/cosmo_params/marat.par Normal file
View file

@ -0,0 +1,5 @@
N 2.126
HW 1.06
H 1.16
O 1.4
C 1.635