Quote:Edoapra Aug 2nd 8:25 amCould you provide the input and output file of this failure?
Could you provide the version of gcc and gfortran used by mingw, too?
Thanks
$
gfortran.exe --version
GNU Fortran (MinGW.org GCC-6.3.0-1) 6.3.0
Copyright (C) 2016 Free Software Foundation, Inc.
This is free software; see the source for copying conditions. There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
$ gcc --version
gcc.exe (MinGW.org GCC-6.3.0-1) 6.3.0
Copyright (C) 2016 Free Software Foundation, Inc.
This is free software; see the source for copying conditions. There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
input
echo
start nw
memory stack 460 mb heap 80 mb global 900 mb
charge 0
geometry
O 0.00000000 0.00000000 0.11663000
H -0.75941000 0.00000000 -0.46651000
H 0.75941000 0.00000000 -0.46651000
end
basis spherical
* library def2-svpd
end
dft
cgmin
xc pbe0
end
cosmo
dielec 78.4
end
task DFT energy
output
argument 1 = !task.nw
============================== echo of input deck ==============================
echo
start nw
memory stack 460 mb heap 80 mb global 900 mb
charge 0
geometry
O 0.00000000 0.00000000 0.11663000
H -0.75941000 0.00000000 -0.46651000
H 0.75941000 0.00000000 -0.46651000
end
basis spherical
* library def2-svpd
end
dft
cgmin
xc pbe0
end
cosmo
dielec 78.4
end
task DFT energy
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
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 = MSI
program = nwchem.exe
date = Thu Aug 03 13:36:16 2017
compiled = Thu_Jul_27_14:04:39_2017
source = D:/MinGW/msys/1.0/home/Layruoru/nwchem-6.6
nwchem branch = 6.6
nwchem revision = 27746
ga revision = 10594
input = !task.nw
prefix = nw.
data base = ./nw.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 10485757 doubles = 80.0 Mbytes
stack = 60293118 doubles = 460.0 Mbytes
global = 117964800 doubles = 900.0 Mbytes (distinct from heap & stack)
total = 188743675 doubles = 1440.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
C2V symmetry 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 O 8.0000 0.00000000 0.00000000 0.11662800
2 H 1.0000 -0.75941000 0.00000000 -0.46651200
3 H 1.0000 0.75941000 0.00000000 -0.46651200
Atomic Mass
-----------
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 9.1913052225
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2v
Group number 16
Group order 4
No. of unique centers 2
Symmetry unique atoms
1 2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 0.95747
2 Stretch 1 3 0.95747
3 Bend 2 1 3 104.95972
XYZ format geometry
-------------------
3
geometry
O 0.00000000 0.00000000 0.11662800
H -0.75941000 0.00000000 -0.46651200
H 0.75941000 0.00000000 -0.46651200
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 O | 1.80936 | 0.95747
3 H | 1 O | 1.80936 | 0.95747
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 O | 3 H | 104.96
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
library name resolved from: environment
library file name is: <./libraries/>
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* def2-svpd on all atoms
NWChem DFT Module
-----------------
Basis "ao basis" -> "ao basis" (spherical)
-----
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 2.26617678E+03 -0.005343
1 S 3.40870102E+02 -0.039890
1 S 7.73631352E+01 -0.178539
1 S 2.14796449E+01 -0.464277
1 S 6.65894331E+00 -0.443097
2 S 8.09759757E-01 1.000000
3 S 2.55307722E-01 1.000000
4 S 7.65724532E-02 1.000000
5 P 1.77215043E+01 0.043395
5 P 3.86355054E+00 0.230941
5 P 1.04809209E+00 0.513753
6 P 2.76415444E-01 1.000000
7 P 6.90022764E-02 1.000000
8 D 1.20000000E+00 1.000000
9 D 1.79920243E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.30107010E+01 0.019682
1 S 1.96225720E+00 0.137965
1 S 4.44537960E-01 0.478319
2 S 1.21949620E-01 1.000000
3 P 8.00000000E-01 1.000000
4 P 1.17040990E-01 1.000000
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O def2-svpd 9 23 4s3p2d
H def2-svpd 4 8 2s2p
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O def2-svpd 9 23 4s3p2d
H def2-svpd 4 8 2s2p
Symmetry analysis of basis
--------------------------
a1 17
a2 4
b1 11
b2 7
solvent parameters
solvname_short: unknown
solvname_long: unknown
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 2
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 8.000 1.720
2 1.000 1.300
3 1.000 1.300
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.00000000 0.00000000 0.22039496 1.720
2 -1.43507681 0.00000000 -0.88157985 1.300
3 1.43507681 0.00000000 -0.88157985 1.300
number of segments per atom = 32
number of points per atom = 32
atom ( nspa, nppa )
----------------------
1 ( 24, 0 ) 0
2 ( 20, 0 ) 0
3 ( 20, 0 ) 0
number of -cosmo- surface points = 64
molecular surface = 40.650 angstrom**2
molecular volume = 20.853 angstrom**3
G(cav/disp) = 1.063 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: on ; symmetry adaption is: on
Maximum number of iterations: 30
AO basis - number of functions: 39
number of shells: 17
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. 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.
--- ---------- --------- --------- ---------
O 0.60 49 7.0 434
H 0.35 45 7.0 434
Grid pruning is: on
Number of quadrature shells: 94
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
solvent parameters
solvname_short: unknown
solvname_long: unknown
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 2
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 8.000 1.720
2 1.000 1.300
3 1.000 1.300
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.00000000 0.00000000 0.22039496 1.720
2 -1.43507681 0.00000000 -0.88157985 1.300
3 1.43507681 0.00000000 -0.88157985 1.300
number of segments per atom = 32
number of points per atom = 32
atom ( nspa, nppa )
----------------------
1 ( 24, 0 ) 0
2 ( 20, 0 ) 0
3 ( 20, 0 ) 0
number of -cosmo- surface points = 64
molecular surface = 40.650 angstrom**2
molecular volume = 20.853 angstrom**3
G(cav/disp) = 1.063 kcal/mol
...... end of -cosmo- initialization ......
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -75.69284011
Non-variational initial energy
------------------------------
Total energy = -75.863332
1-e energy = -121.559342
2-e energy = 36.504705
HOMO = -0.486242
LUMO = 0.045783
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 b1 4 a1 5 b2
6 a1 7 b1 8 a1 9 b2 10 b1
11 a1 12 a2 13 a1 14 b2 15 a1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 30
Final Fock-matrix accuracy: 1.000E-08
----------------------------------------------
COSMO gas phase
Integral file = ./nw.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 5 Max. records in file = 583048
No. of bits per label = 8 No. of bits per value = 64
#quartets = 7.534D+03 #integrals = 9.374D+04 #direct = 0.0% #cached =100.0%
Grid_pts file = ./nw.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 16 Max. recs in file = 3109343
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -76.2575583211 8.42D-01 2.76D-01 0.2
2 -76.2921766171 2.57D-01 9.04D-02 0.4
3 -76.2956243034 2.12D-02 8.47D-03 0.7
4 -76.2956481645 1.57D-04 6.05D-05 1.0
COSMO solvation phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -76.2956481645 1.57D-04 6.05D-05 1.1
COSMO solvation results
-----------------------
gas phase energy = -76.2956481645
sol phase energy = -76.2956481645
(electrostatic) solvation energy = 0.0000000000 ( 0.00 kcal/mol)
Total DFT energy = -76.295648164547
One electron energy = -122.862263749233
Coulomb energy = 44.379736590116
Exchange-Corr. energy = -7.004426227954
Nuclear repulsion energy = 9.191305222523
Numeric. integr. density = 10.000000570749
Total iterative time = 1.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.033682D+00 Symmetry=a1
MO Center= 9.9D-17, -1.6D-16, -8.6D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.559663 1 O s 1 0.278705 1 O s
3 0.251248 1 O s 24 0.210875 2 H s
32 0.210875 3 H s
Vector 3 Occ=2.000000D+00 E=-5.553001D-01 Symmetry=b1
MO Center= -8.7D-17, 1.8D-32, -9.5D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.512803 1 O px 24 -0.342811 2 H s
32 0.342811 3 H s 8 0.193765 1 O px
Vector 4 Occ=2.000000D+00 E=-4.099316D-01 Symmetry=a1
MO Center= 1.1D-15, -1.9D-17, 1.9D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.553128 1 O pz 10 0.310181 1 O pz
3 0.306080 1 O s 2 0.221749 1 O s
24 -0.200253 2 H s 32 -0.200253 3 H s
Vector 5 Occ=2.000000D+00 E=-3.357491D-01 Symmetry=b2
MO Center= -2.9D-16, 2.5D-16, 7.1D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.631894 1 O py 9 0.432509 1 O py
Vector 6 Occ=0.000000D+00 E= 1.277288D-02 Symmetry=a1
MO Center= 2.4D-14, 4.2D-16, -8.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.229970 1 O s 25 -0.777131 2 H s
33 -0.777131 3 H s 13 -0.473549 1 O pz
29 -0.284305 2 H px 37 0.284305 3 H px
31 -0.279614 2 H pz 39 -0.279614 3 H pz
2 -0.245875 1 O s 7 0.181340 1 O pz
Vector 7 Occ=0.000000D+00 E= 7.943706D-02 Symmetry=b1
MO Center= -2.7D-14, 5.7D-16, -3.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.309863 1 O px 25 1.272570 2 H s
33 -1.272570 3 H s 29 0.461815 2 H px
37 0.461815 3 H px 31 0.436486 2 H pz
39 -0.436486 3 H pz 5 -0.261509 1 O px
Vector 8 Occ=0.000000D+00 E= 1.270851D-01 Symmetry=b2
MO Center= 1.6D-17, -5.5D-16, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.605154 1 O py 30 -0.365820 2 H py
38 -0.365820 3 H py 6 -0.225886 1 O py
9 -0.223774 1 O py 20 -0.168284 1 O d -1
Vector 9 Occ=0.000000D+00 E= 1.288610D-01 Symmetry=a1
MO Center= -1.1D-15, -1.8D-15, 1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.753606 1 O pz 25 0.708628 2 H s
33 0.708628 3 H s 4 -0.525575 1 O s
31 -0.303796 2 H pz 39 -0.303796 3 H pz
3 -0.230359 1 O s 21 -0.175019 1 O d 0
Vector 10 Occ=0.000000D+00 E= 1.754357D-01 Symmetry=b1
MO Center= -2.3D-16, -2.0D-31, 2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.708772 1 O px 25 1.313260 2 H s
33 -1.313260 3 H s 29 -0.422102 2 H px
31 -0.420180 2 H pz 37 -0.422102 3 H px
39 0.420180 3 H pz 8 0.250839 1 O px
24 0.207025 2 H s 32 -0.207025 3 H s
Vector 11 Occ=0.000000D+00 E= 2.017390D-01 Symmetry=a1
MO Center= 6.1D-15, 1.9D-16, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.127235 1 O s 25 -1.970281 2 H s
33 -1.970281 3 H s 31 -0.604486 2 H pz
39 -0.604486 3 H pz 29 0.550052 2 H px
37 -0.550052 3 H px 3 0.361013 1 O s
21 -0.207744 1 O d 0 23 0.198870 1 O d 2
Vector 12 Occ=0.000000D+00 E= 2.429337D-01 Symmetry=a2
MO Center= 1.2D-16, -6.1D-16, -6.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.352740 2 H py 38 -1.352740 3 H py
19 0.251545 1 O d -2
Vector 13 Occ=0.000000D+00 E= 2.597957D-01 Symmetry=a1
MO Center= -1.1D-15, -1.8D-16, -4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.377376 1 O s 25 -2.157856 2 H s
33 -2.157856 3 H s 13 -1.957836 1 O pz
31 0.727558 2 H pz 39 0.727558 3 H pz
10 -0.626000 1 O pz 29 -0.428369 2 H px
37 0.428369 3 H px 3 0.316633 1 O s
Vector 14 Occ=0.000000D+00 E= 2.872298D-01 Symmetry=b2
MO Center= 2.8D-16, 1.8D-15, -3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.659156 1 O py 30 -1.307145 2 H py
38 -1.307145 3 H py 9 0.471200 1 O py
6 0.153363 1 O py
Vector 15 Occ=0.000000D+00 E= 3.636129D-01 Symmetry=a1
MO Center= -3.6D-15, -1.2D-16, -4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 2.487397 1 O s 4 1.970454 1 O s
25 -1.726278 2 H s 33 -1.726278 3 H s
31 -1.049794 2 H pz 39 -1.049794 3 H pz
29 -1.032456 2 H px 37 1.032456 3 H px
13 0.387684 1 O pz 10 -0.326860 1 O pz
Vector 16 Occ=0.000000D+00 E= 3.714045D-01 Symmetry=b1
MO Center= 2.0D-15, -9.1D-18, -5.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.126603 1 O px 31 1.632485 2 H pz
39 -1.632485 3 H pz 29 -1.089247 2 H px
37 -1.089247 3 H px 25 1.057470 2 H s
33 -1.057470 3 H s 8 0.593145 1 O px
5 0.264197 1 O px 22 -0.178248 1 O d 1
Vector 17 Occ=0.000000D+00 E= 4.045243D-01 Symmetry=b1
MO Center= 7.9D-16, -4.0D-31, -4.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.591703 2 H s 33 -4.591703 3 H s
29 3.249031 2 H px 37 3.249031 3 H px
11 -1.066724 1 O px 8 0.878256 1 O px
31 0.327868 2 H pz 39 -0.327868 3 H pz
5 0.288907 1 O px 24 0.214113 2 H s
Vector 18 Occ=0.000000D+00 E= 5.321966D-01 Symmetry=b1
MO Center= 9.8D-14, 7.3D-16, 3.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.354961 2 H s 33 -4.354961 3 H s
11 1.541676 1 O px 22 1.356722 1 O d 1
29 0.905773 2 H px 37 0.905773 3 H px
8 0.520278 1 O px 31 -0.331397 2 H pz
39 0.331397 3 H pz 24 -0.236499 2 H s
Parallel integral file used 3 records with 0 large values
Task times cpu: 1.0s wall: 1.0s
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 352 352 9272 2408 5852 15 0 625
number of processes/call 1.00e+000 1.00e+000 1.00e+000 0.00e+000 0.00e+000
bytes total: 1.22e+007 2.93e+006 6.83e+006 1.22e+004 0.00e+000 2.50e+003
bytes remote: 0.00e+000 0.00e+000 0.00e+000 0.00e+000 0.00e+000 0.00e+000
Max memory consumed for GA by this process: 239496 bytes
MA_summarize_allocated_blocks: starting scan ...
heap block 'bqdata q', handle 23, address 0x11559614:
type of elements: double precision
number of elements: 64
address of client space: 0x11559680
index for client space: 15938159
total number of bytes: 624
heap block 'bqdata c', handle 16, address 0x11559e3c:
type of elements: double precision
number of elements: 192
address of client space: 0x11559e80
index for client space: 15938415
total number of bytes: 1608
MA_summarize_allocated_blocks: scan completed: 2 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 2 0
maximum number of blocks 27 55
current total bytes 2232 0
maximum total bytes 4211924 22510068
maximum total K-bytes 4212 22511
maximum total M-bytes 5 23
NWChem Input Module
-------------------
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
-------
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,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
J. R. Rehr, 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. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
J. Jaffe, B. G. 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. T. Wong, Z. Zhang.
Total times cpu: 1.1s wall: 1.1s
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