Hi,
The last time I compiled NWChem on Windows10 two years ago. Now I have a new computer with the current MinGW installation. The same code, with the same patches, gives a non-working program.
Example:
argument 1 = !task.nw
============================== echo of input deck ==============================
echo
start nw
charge 0
geometry # noautoz noautosym
#symmetry d2h
O 0.00000000 0.00000000 0.11663000 # 1
H -0.75941000 0.00000000 -0.46651000 # 2
H 0.75941000 0.00000000 -0.46651000 # 3
end
basis spherical
* library def2-svpd
end
dft
cgmin
xc pbe0
end
task DFT property
================================================================================
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 = Fri Jul 28 13:16:58 2017
compiled = Fri_Jul_28_10:50:32_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 = 13107197 doubles = 100.0 Mbytes
stack = 13107198 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428795 doubles = 400.0 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: <../usr.local.lib.nwchem/libraries/>
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* def2-svpd on all atoms
NWChem Property Module
----------------------
itol2e modified to match energy
convergence criterion.
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
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: 39
number of shells: 17
Convergence on energy requested: 1.00D-07
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: fine
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 70 7.0 590
H 0.35 60 7.0 590
Grid pruning is: on
Number of quadrature shells: 190
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-11
AO Gaussian exp screening on grid/accAOfunc: 16
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: -75.69284011
------------------------------------------------------------------------
spcart_bra2etran: nbf_xj.ne.nbf_sj (xj-sj) = 5
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
22: task DFT property
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section: No section for this category
Any suggestions?
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