Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=12262 datafilename=mo_orbital_nwchemarrows.out-753302-2018-10-29-15:40:25
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 90206 ########################
#
# NWChemJobId: 5bd7701449db98033b6bf524
#
# NWChem Input Generation (tnt_submit5) - The current time is Mon Oct 29 13:39:43 2018
# - adding tag homolumoresubmitjob:12262:homolumoresubmitjob osmiles:Oc1ccc(cc1)N(=O)=O:osmiles to input deck.
#
# - pubchem_synonyms = ['4-Nitrophenol', 'p-nitrophenol', '100-02-7', 'Phenol, 4-nitro-', 'Paranitrophenol', 'Niphen', '4-Hydroxynitrobenzene', 'p-Hydroxynitrobenzene', 'Phenol, p-nitro-', 'Mononitrophenol', 'Paranitrofenol', 'Paranitrofenolo', 'p-Nitrof
#
# - queue_number = 90206
# - mformula = C6H5N1O3
# - name = /srv/arrows/Projects/Work/homolumo-12262.xyz theory{pspw4} xc{pbe} basis{50.000000} solvation_type{None} calculation_type{eb} ^{0} basisHZ{default} property{mo_coefficients}
# - smiles = Oc1ccc(cc1)N(=O)=O
# - csmiles = Oc1ccc(cc1)N(=O)=O
# - InChI = InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
# - InChIKey = BTJIUGUIPKRLHP-UHFFFAOYSA-N
# - pubchem_cid = 980
# - pubchem_smiles = C1=CC(=CC=C1[N+](=O)[O-])O
# - pubchem_iupac = 4-nitrophenol
# - pubchem_synonym0 = 4-Nitrophenol
# - theory = pspw
# - pspw4 = True
# - paw = False
# - xc = pbe
# - basis = 50.000000
# - basisHZ = default
# - theory_property = pspw
# - property_pspw4 = True
# - property_paw = False
# - xc_property = pbe
# - basis_property = 50.000000
# - basisHZ_property = default
# - type = eb
# - solvation_type = None
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# O O
# \_ _/
# \_ _/
# ___ \ / ___
# \_ __/
# N
#
#
#
#
# |
# |
# |
# |
# |
# H __ H
# _/ \_
# __ __/ \__ __
# \__ __/ __ \__ __/
# \__ _/ ___/ \_ __/
# \_/ __/ \__/
# | _/ |
# | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | __ |
# |_ \___ _
# __/ \_ \__ _/ \__
# __/ \__ \_ __/ \__
# __/ \__ __/ \__
# \_ _/
# H \__/ H
# |
# |
# |
# |
# |
# |
#
#
#
# O
# _
# _/
# __/
#
# H
#
#
#
#
#
title "swnc: eb theory=pspw xc=pbe formula=C6H5N1O3 charge=0 mult=1 machinejob:Shirky "
#vtag= homolumoresubmitjob:12262:homolumoresubmitjob osmiles:Oc1ccc(cc1)N(=O)=O:osmiles
echo
start pspw-pbe-C6H5N1O3-90206
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
C -0.036362 2.062955 0.111667
C -1.227873 1.348090 0.040761
C -1.200838 -0.026560 -0.032578
C 0.017981 -0.680113 -0.030896
C 1.209512 0.021147 0.054597
C 1.183390 1.393940 0.127178
O -0.003724 3.415316 0.162820
H -2.168460 1.869417 0.039139
H -2.103929 -0.599408 -0.093914
N 0.047034 -2.138941 -0.128148
H 2.134889 -0.518692 0.060081
H 2.090351 1.962663 0.193270
H -0.889985 3.755482 0.163022
O -1.030935 -2.729989 -0.198841
O 1.147450 -2.690209 -0.136537
end
nwpw
cutoff 50.000000
mult 1
xc pbe96
lmbfgs
end
nwpw
simulation_cell
boundary_conditions aperiodic
lattice_vectors
-2.619522 26.663288 1.400456
22.524115 2.165305 0.905603
-0.490219 -0.787461 14.075525
end
end
task pspw energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
nwpw
virtual 8
dplot
orbital 1 homo-restricted.cube
density total density.cube
end
end
task pspw energy ignore
task pspw pspw_dplot
nwpw
dplot
vectors pspw-pbe-C6H5N1O3-90206.emovecs
orbital 1 lumo-restricted.cube
end
end
task pspw pspw_dplot
######################### END NWCHEM INPUT DECK - NWJOB 90206 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
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 = arrow10
program = /home/bylaska/bin/nwchem
date = Mon Oct 29 15:09:03 2018
compiled = Thu_Dec_07_09:34:11_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision = N/A
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = pspw-pbe-C6H5N1O3-90206.
data base = /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6H5N1O3-90206.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: eb theory=pspw xc=pbe formula=C6H5N1O3 charge=0 mult=1 machinejob:Shirky
------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
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 -0.03593550 2.06053038 0.11571600
2 C 6.0000 -1.22744650 1.34566538 0.04481000
3 C 6.0000 -1.20041150 -0.02898463 -0.02852900
4 C 6.0000 0.01840750 -0.68253763 -0.02684700
5 C 6.0000 1.20993850 0.01872237 0.05864600
6 C 6.0000 1.18381650 1.39151538 0.13122700
7 O 8.0000 -0.00329750 3.41289138 0.16686900
8 H 1.0000 -2.16803350 1.86699238 0.04318800
9 H 1.0000 -2.10350250 -0.60183263 -0.08986500
10 N 7.0000 0.04746050 -2.14136563 -0.12409900
11 H 1.0000 2.13531550 -0.52111663 0.06413000
12 H 1.0000 2.09077750 1.96023838 0.19731900
13 H 1.0000 -0.88955850 3.75305738 0.16707100
14 O 8.0000 -1.03050850 -2.73241363 -0.19479200
15 O 8.0000 1.14787650 -2.69263363 -0.13248800
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 497.5537427871
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
XYZ format geometry
-------------------
15
geometry
C -0.03593550 2.06053038 0.11571600
C -1.22744650 1.34566538 0.04481000
C -1.20041150 -0.02898463 -0.02852900
C 0.01840750 -0.68253763 -0.02684700
C 1.20993850 0.01872237 0.05864600
C 1.18381650 1.39151538 0.13122700
O -0.00329750 3.41289138 0.16686900
H -2.16803350 1.86699238 0.04318800
H -2.10350250 -0.60183263 -0.08986500
N 0.04746050 -2.14136563 -0.12409900
H 2.13531550 -0.52111663 0.06413000
H 2.09077750 1.96023838 0.19731900
H -0.88955850 3.75305738 0.16707100
O -1.03050850 -2.73241363 -0.19479200
O 1.14787650 -2.69263363 -0.13248800
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.62920 | 1.39132
3 C | 2 C | 2.60191 | 1.37687
4 C | 3 C | 2.61347 | 1.38299
5 C | 4 C | 2.61768 | 1.38522
6 C | 1 C | 2.62911 | 1.39126
6 C | 5 C | 2.59829 | 1.37496
7 O | 1 C | 2.55816 | 1.35372
8 H | 2 C | 2.03221 | 1.07540
9 H | 3 C | 2.02429 | 1.07121
10 N | 4 C | 2.76345 | 1.46235
11 H | 5 C | 2.02455 | 1.07134
12 H | 6 C | 2.02685 | 1.07256
13 H | 7 O | 1.79392 | 0.94930
14 O | 10 N | 2.32701 | 1.23140
15 O | 10 N | 2.32589 | 1.23081
------------------------------------------------------------------------------
number of included internuclear distances: 15
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 C | 120.29
2 C | 1 C | 7 O | 122.40
6 C | 1 C | 7 O | 117.31
1 C | 2 C | 3 C | 119.93
1 C | 2 C | 8 H | 120.00
3 C | 2 C | 8 H | 120.07
2 C | 3 C | 4 C | 119.28
2 C | 3 C | 9 H | 121.36
4 C | 3 C | 9 H | 119.36
3 C | 4 C | 5 C | 121.26
3 C | 4 C | 10 N | 119.27
5 C | 4 C | 10 N | 119.47
4 C | 5 C | 6 C | 119.50
4 C | 5 C | 11 H | 119.22
6 C | 5 C | 11 H | 121.28
1 C | 6 C | 5 C | 119.75
1 C | 6 C | 12 H | 119.15
5 C | 6 C | 12 H | 121.10
1 C | 7 O | 13 H | 109.60
4 C | 10 N | 14 O | 117.73
4 C | 10 N | 15 O | 117.71
14 O | 10 N | 15 O | 124.56
------------------------------------------------------------------------------
number of included internuclear angles: 22
==============================================================================
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Mon Oct 29 15:09:03 2018 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for C
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for O
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for H
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for N
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/N.vpp
random planewave guess, initial psi:pspw-pbe-C6H5N1O3-90206.movecs
- spin, nalpha, nbeta: 1 26 0
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6H5N1O3-90206.movecs
Warning - Gram-Schmidt being performed on psi: 26.000000000000000 16.620201559089086 26.000000000000007 9.3797984409109141
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
4: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 6 O : 3 H : 5 N : 1
number of electrons: spin up= 26 ( 26 per task) down= 26 ( 26 per task) (Fourier space)
number of orbitals : spin up= 26 ( 26 per task) down= 26 ( 26 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -2.620 26.663 1.400 >
a2=< 22.524 2.165 0.906 >
a3=< -0.490 -0.787 14.076 >
reciprocal: b1=< -0.023 0.233 0.012 >
b2=< 0.276 0.027 0.011 >
b3=< -0.015 -0.025 0.444 >
lattice: a= 26.828 b= 22.646 c= 14.106
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 8570.2
density cutoff= 25.000 fft= 64x 54x 36( 25571 waves 799 per task)
wavefnc cutoff= 12.500 fft= 64x 54x 36( 9055 waves 282 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Mon Oct 29 15:09:09 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.8777160752E+02 -0.17468E+01 0.98665E+01
- 10 steepest descent iterations performed
20 -0.9228622943E+02 -0.78635E-01 0.11544E+00
- 10 steepest descent iterations performed
30 -0.9264333283E+02 -0.26143E-01 0.23042E-01
- 10 steepest descent iterations performed
40 -0.9287349521E+02 -0.45480E-02 0.13591E-01
50 -0.9288847678E+02 -0.13757E-03 0.66631E-03
60 -0.9288882324E+02 -0.46985E-05 0.82762E-05
70 -0.9288883340E+02 -0.15884E-06 0.39642E-06
80 -0.9288883358E+02 -0.78929E-07 0.25109E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Oct 29 15:09:26 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 26.00000 down= 26.00000 (real space)
total energy : -0.9288883358E+02 ( -0.61926E+01/ion)
total orbital energy: -0.2773041816E+02 ( -0.10666E+01/electron)
hartree energy : 0.3289261826E+03 ( 0.12651E+02/electron)
exc-corr energy : -0.2480987526E+02 ( -0.95423E+00/electron)
ion-ion energy : 0.2563495386E+03 ( 0.17090E+02/ion)
kinetic (planewave) : 0.6096605575E+02 ( 0.23448E+01/electron)
V_local (planewave) : -0.7146366631E+03 ( -0.27486E+02/electron)
V_nl (planewave) : 0.3159278270E+00 ( 0.12151E-01/electron)
V_Coul (planewave) : 0.6578523652E+03 ( 0.25302E+02/electron)
V_xc. (planewave) : -0.3222810379E+02 ( -0.12395E+01/electron)
Virial Coefficient : -0.1454850126E+01
orbital energies:
-0.2256172E+00 ( -6.139eV)
-0.2271115E+00 ( -6.180eV)
-0.2526188E+00 ( -6.874eV)
-0.2574678E+00 ( -7.006eV)
-0.2682538E+00 ( -7.300eV)
-0.3282073E+00 ( -8.931eV)
-0.3294542E+00 ( -8.965eV)
-0.3685566E+00 ( -10.029eV)
-0.3977184E+00 ( -10.823eV)
-0.3999856E+00 ( -10.884eV)
-0.4094237E+00 ( -11.141eV)
-0.4252990E+00 ( -11.573eV)
-0.4532062E+00 ( -12.332eV)
-0.4791350E+00 ( -13.038eV)
-0.4845022E+00 ( -13.184eV)
-0.5195503E+00 ( -14.138eV)
-0.5300021E+00 ( -14.422eV)
-0.5727649E+00 ( -15.586eV)
-0.6010335E+00 ( -16.355eV)
-0.6649850E+00 ( -18.095eV)
-0.7165296E+00 ( -19.498eV)
-0.7558333E+00 ( -20.567eV)
-0.8271096E+00 ( -22.507eV)
-0.1053982E+01 ( -28.681eV)
-0.1110904E+01 ( -30.229eV)
-0.1205957E+01 ( -32.816eV)
Total PSPW energy : -0.9288883358E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0005, -0.0329, -0.0028 )
spin down ( 0.0005, -0.0329, -0.0028 )
total ( 0.0005, -0.0329, -0.0028 )
ionic ( -0.0080, 0.0035, -0.0008 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.4408, 1.8963, 0.1069 ) au
|mu| = 1.9498 au, 4.9555 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6H5N1O3-90206.movecs
== Timing ==
cputime in seconds
prologue : 0.641190E+01
main loop : 0.163837E+02
epilogue : 0.284482E+00
total : 0.230801E+02
cputime/step: 0.791483E-01 ( 207 evalulations, 72 linesearches)
Time spent doing total step percent
total time : 0.231126E+02 0.111655E+00 100.0 %
i/o time : 0.511815E+01 0.247254E-01 22.1 %
FFTs : 0.376510E+01 0.181889E-01 16.3 %
dot products : 0.984119E+00 0.475420E-02 4.3 %
geodesic : 0.134370E+01 0.649130E-02 5.8 %
ffm_dgemm : 0.219975E+00 0.106268E-02 1.0 %
fmf_dgemm : 0.570606E+00 0.275655E-02 2.5 %
mmm_dgemm : 0.374134E-01 0.180741E-03 0.2 %
m_diagonalize : 0.406735E-01 0.196490E-03 0.2 %
exchange correlation : 0.241429E+01 0.116633E-01 10.4 %
local pseudopotentials : 0.299308E-01 0.144593E-03 0.1 %
non-local pseudopotentials : 0.861872E+00 0.416363E-02 3.7 %
structure factors : 0.200747E-01 0.969793E-04 0.1 %
phase factors : 0.698566E-04 0.337472E-06 0.0 %
masking and packing : 0.240735E+01 0.116297E-01 10.4 %
queue fft : 0.820638E+01 0.396443E-01 35.5 %
queue fft (serial) : 0.180838E+01 0.873613E-02 7.8 %
queue fft (message passing): 0.631067E+01 0.304863E-01 27.3 %
non-local psp FFM : 0.323506E+00 0.156283E-02 1.4 %
non-local psp FMF : 0.503430E+00 0.243203E-02 2.2 %
non-local psp FFM A : 0.118700E-01 0.573430E-04 0.1 %
non-local psp FFM B : 0.207707E+00 0.100342E-02 0.9 %
>>> JOB COMPLETED AT Mon Oct 29 15:09:26 2018 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Mon Oct 29 15:09:26 2018 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
pseudopotential is not correctly formatted:N.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/N.vpp
Error reading psi - bad grid
nfft : 64 54 36
ngrid: 90 80 48
Error reading psi - bad grid
nfft : 64 54 36
ngrid: 90 80 48
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-C6H5N1O3-90206.movecs
new_filename: pspw-pbe-C6H5N1O3-90206.movecs
converting : 64x 54x 36 --> 90x 80x 48
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 18 spin: 1
converting .... psi: 19 spin: 1
converting .... psi: 20 spin: 1
converting .... psi: 21 spin: 1
converting .... psi: 22 spin: 1
converting .... psi: 23 spin: 1
converting .... psi: 24 spin: 1
converting .... psi: 25 spin: 1
converting .... psi: 26 spin: 1
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6H5N1O3-90206.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
4: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 6 O : 3 H : 5 N : 1
number of electrons: spin up= 26 ( 26 per task) down= 26 ( 26 per task) (Fourier space)
number of orbitals : spin up= 26 ( 26 per task) down= 26 ( 26 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -2.620 26.663 1.400 >
a2=< 22.524 2.165 0.906 >
a3=< -0.490 -0.787 14.076 >
reciprocal: b1=< -0.023 0.233 0.012 >
b2=< 0.276 0.027 0.011 >
b3=< -0.015 -0.025 0.444 >
lattice: a= 26.828 b= 22.646 c= 14.106
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 8570.2
density cutoff= 50.000 fft= 90x 80x 48( 72395 waves 2262 per task)
wavefnc cutoff= 25.000 fft= 90x 80x 48( 25571 waves 799 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Mon Oct 29 15:09:45 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.9485095602E+02 -0.66580E-03 0.20200E+00
20 -0.9485214380E+02 -0.10056E-04 0.42763E-04
30 -0.9485216780E+02 -0.39447E-06 0.38376E-06
40 -0.9485216871E+02 -0.94092E-07 0.18153E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Oct 29 15:09:57 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 26.00000 down= 26.00000 (real space)
total energy : -0.9485216871E+02 ( -0.63235E+01/ion)
total orbital energy: -0.2723970709E+02 ( -0.10477E+01/electron)
hartree energy : 0.3315113217E+03 ( 0.12750E+02/electron)
exc-corr energy : -0.2524716159E+02 ( -0.97104E+00/electron)
ion-ion energy : 0.2563495386E+03 ( 0.17090E+02/ion)
kinetic (planewave) : 0.6683845989E+02 ( 0.25707E+01/electron)
V_local (planewave) : -0.7210623832E+03 ( -0.27733E+02/electron)
V_nl (planewave) : -0.3241944157E+01 ( -0.12469E+00/electron)
V_Coul (planewave) : 0.6630226434E+03 ( 0.25501E+02/electron)
V_xc. (planewave) : -0.3279648307E+02 ( -0.12614E+01/electron)
Virial Coefficient : -0.1407545403E+01
orbital energies:
-0.2379721E+00 ( -6.476eV)
-0.2435706E+00 ( -6.628eV)
-0.2645633E+00 ( -7.199eV)
-0.2651327E+00 ( -7.215eV)
-0.2799602E+00 ( -7.618eV)
-0.3325950E+00 ( -9.050eV)
-0.3358867E+00 ( -9.140eV)
-0.3699186E+00 ( -10.066eV)
-0.3994030E+00 ( -10.868eV)
-0.4032376E+00 ( -10.973eV)
-0.4139063E+00 ( -11.263eV)
-0.4293394E+00 ( -11.683eV)
-0.4466424E+00 ( -12.154eV)
-0.4710673E+00 ( -12.818eV)
-0.4842364E+00 ( -13.177eV)
-0.5026331E+00 ( -13.677eV)
-0.5323488E+00 ( -14.486eV)
-0.5586500E+00 ( -15.202eV)
-0.5985091E+00 ( -16.286eV)
-0.6458589E+00 ( -17.575eV)
-0.7165427E+00 ( -19.498eV)
-0.7398712E+00 ( -20.133eV)
-0.8226785E+00 ( -22.386eV)
-0.9700384E+00 ( -26.396eV)
-0.1021551E+01 ( -27.798eV)
-0.1133740E+01 ( -30.851eV)
Total PSPW energy : -0.9485216871E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0022, -0.0358, -0.0031 )
spin down ( 0.0022, -0.0358, -0.0031 )
total ( 0.0022, -0.0358, -0.0031 )
ionic ( -0.0080, 0.0035, -0.0008 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.5311, 2.0463, 0.1202 ) au
|mu| = 2.1175 au, 5.3818 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6H5N1O3-90206.movecs
== Timing ==
cputime in seconds
prologue : 0.189489E+02
main loop : 0.123775E+02
epilogue : 0.621818E+00
total : 0.319482E+02
cputime/step: 0.156677E+00 ( 79 evalulations, 35 linesearches)
Time spent doing total step percent
total time : 0.319830E+02 0.404848E+00 100.0 %
i/o time : 0.107435E+02 0.135994E+00 33.6 %
FFTs : 0.330680E+01 0.418582E-01 10.3 %
dot products : 0.472439E+00 0.598024E-02 1.5 %
geodesic : 0.109140E+01 0.138152E-01 3.4 %
ffm_dgemm : 0.141615E+00 0.179259E-02 0.4 %
fmf_dgemm : 0.771260E+00 0.976279E-02 2.4 %
mmm_dgemm : 0.920987E-02 0.116581E-03 0.0 %
m_diagonalize : 0.182578E-01 0.231112E-03 0.1 %
exchange correlation : 0.191143E+01 0.241953E-01 6.0 %
local pseudopotentials : 0.811892E-01 0.102771E-02 0.3 %
non-local pseudopotentials : 0.846159E+00 0.107109E-01 2.6 %
structure factors : 0.209404E-01 0.265069E-03 0.1 %
phase factors : 0.801086E-04 0.101403E-05 0.0 %
masking and packing : 0.140431E+01 0.177761E-01 4.4 %
queue fft : 0.514639E+01 0.651442E-01 16.1 %
queue fft (serial) : 0.186086E+01 0.235552E-01 5.8 %
queue fft (message passing): 0.320625E+01 0.405854E-01 10.0 %
non-local psp FFM : 0.278733E+00 0.352826E-02 0.9 %
non-local psp FMF : 0.539615E+00 0.683057E-02 1.7 %
non-local psp FFM A : 0.136176E-01 0.172375E-03 0.0 %
non-local psp FFM B : 0.213403E+00 0.270130E-02 0.7 %
>>> JOB COMPLETED AT Mon Oct 29 15:09:58 2018 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Mon Oct 29 15:09:58 2018 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
pseudopotential is not correctly formatted:N.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/N.vpp
Error reading psi - bad grid
nfft : 90 80 48
ngrid: 108 90 56
Error reading psi - bad grid
nfft : 90 80 48
ngrid: 108 90 56
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-C6H5N1O3-90206.movecs
new_filename: pspw-pbe-C6H5N1O3-90206.movecs
converting : 90x 80x 48 --> 108x 90x 56
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 18 spin: 1
converting .... psi: 19 spin: 1
converting .... psi: 20 spin: 1
converting .... psi: 21 spin: 1
converting .... psi: 22 spin: 1
converting .... psi: 23 spin: 1
converting .... psi: 24 spin: 1
converting .... psi: 25 spin: 1
converting .... psi: 26 spin: 1
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6H5N1O3-90206.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
4: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 6 O : 3 H : 5 N : 1
number of electrons: spin up= 26 ( 26 per task) down= 26 ( 26 per task) (Fourier space)
number of orbitals : spin up= 26 ( 26 per task) down= 26 ( 26 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -2.620 26.663 1.400 >
a2=< 22.524 2.165 0.906 >
a3=< -0.490 -0.787 14.076 >
reciprocal: b1=< -0.023 0.233 0.012 >
b2=< 0.276 0.027 0.011 >
b3=< -0.015 -0.025 0.444 >
lattice: a= 26.828 b= 22.646 c= 14.106
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 8570.2
density cutoff= 75.000 fft=108x 90x 56( 132960 waves 4155 per task)
wavefnc cutoff= 37.500 fft=108x 90x 56( 46985 waves 1468 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Mon Oct 29 15:10:24 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.9491934221E+02 -0.46756E-05 0.96463E-03
20 -0.9491935101E+02 -0.11481E-06 0.21831E-06
30 -0.9491935109E+02 -0.79871E-07 0.24711E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Oct 29 15:10:37 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 26.00000 down= 26.00000 (real space)
total energy : -0.9491935109E+02 ( -0.63280E+01/ion)
total orbital energy: -0.2718877200E+02 ( -0.10457E+01/electron)
hartree energy : 0.3316312078E+03 ( 0.12755E+02/electron)
exc-corr energy : -0.2526344149E+02 ( -0.97167E+00/electron)
ion-ion energy : 0.2563495386E+03 ( 0.17090E+02/ion)
kinetic (planewave) : 0.6705462328E+02 ( 0.25790E+01/electron)
V_local (planewave) : -0.7212962494E+03 ( -0.27742E+02/electron)
V_nl (planewave) : -0.3395029907E+01 ( -0.13058E+00/electron)
V_Coul (planewave) : 0.6632624157E+03 ( 0.25510E+02/electron)
V_xc. (planewave) : -0.3281453163E+02 ( -0.12621E+01/electron)
Virial Coefficient : -0.1405471997E+01
orbital energies:
-0.2376368E+00 ( -6.466eV)
-0.2425748E+00 ( -6.601eV)
-0.2634528E+00 ( -7.169eV)
-0.2647380E+00 ( -7.204eV)
-0.2793937E+00 ( -7.603eV)
-0.3322750E+00 ( -9.042eV)
-0.3353965E+00 ( -9.127eV)
-0.3693538E+00 ( -10.051eV)
-0.3989208E+00 ( -10.855eV)
-0.4026822E+00 ( -10.958eV)
-0.4136014E+00 ( -11.255eV)
-0.4288977E+00 ( -11.671eV)
-0.4456336E+00 ( -12.126eV)
-0.4701759E+00 ( -12.794eV)
-0.4835403E+00 ( -13.158eV)
-0.5013126E+00 ( -13.642eV)
-0.5317650E+00 ( -14.470eV)
-0.5575843E+00 ( -15.173eV)
-0.5975977E+00 ( -16.262eV)
-0.6446027E+00 ( -17.541eV)
-0.7153077E+00 ( -19.465eV)
-0.7384561E+00 ( -20.095eV)
-0.8212532E+00 ( -22.348eV)
-0.9675913E+00 ( -26.330eV)
-0.1019091E+01 ( -27.731eV)
-0.1131551E+01 ( -30.791eV)
Total PSPW energy : -0.9491935109E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0022, -0.0358, -0.0031 )
spin down ( 0.0022, -0.0358, -0.0031 )
total ( 0.0022, -0.0358, -0.0031 )
ionic ( -0.0080, 0.0035, -0.0008 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.5318, 2.0441, 0.1198 ) au
|mu| = 2.1156 au, 5.3769 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6H5N1O3-90206.movecs
== Timing ==
cputime in seconds
prologue : 0.262038E+02
main loop : 0.124320E+02
epilogue : 0.138321E+01
total : 0.400191E+02
cputime/step: 0.253715E+00 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.400541E+02 0.817430E+00 100.0 %
i/o time : 0.169309E+02 0.345529E+00 42.3 %
FFTs : 0.345072E+01 0.704228E-01 8.6 %
dot products : 0.374998E+00 0.765302E-02 0.9 %
geodesic : 0.101507E+01 0.207158E-01 2.5 %
ffm_dgemm : 0.141066E+00 0.287890E-02 0.4 %
fmf_dgemm : 0.868880E+00 0.177322E-01 2.2 %
mmm_dgemm : 0.605583E-02 0.123588E-03 0.0 %
m_diagonalize : 0.134106E-01 0.273685E-03 0.0 %
exchange correlation : 0.176489E+01 0.360181E-01 4.4 %
local pseudopotentials : 0.128979E+00 0.263222E-02 0.3 %
non-local pseudopotentials : 0.952199E+00 0.194326E-01 2.4 %
structure factors : 0.238056E-01 0.485829E-03 0.1 %
phase factors : 0.929822E-04 0.189760E-05 0.0 %
masking and packing : 0.115847E+01 0.236423E-01 2.9 %
queue fft : 0.496090E+01 0.101243E+00 12.4 %
queue fft (serial) : 0.231997E+01 0.473464E-01 5.8 %
queue fft (message passing): 0.255791E+01 0.522022E-01 6.4 %
non-local psp FFM : 0.298086E+00 0.608339E-02 0.7 %
non-local psp FMF : 0.622973E+00 0.127137E-01 1.6 %
non-local psp FFM A : 0.160808E-01 0.328180E-03 0.0 %
non-local psp FFM B : 0.237311E+00 0.484308E-02 0.6 %
>>> JOB COMPLETED AT Mon Oct 29 15:10:38 2018 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Mon Oct 29 15:10:38 2018 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
pseudopotential is not correctly formatted:N.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/N.vpp
Error reading psi - bad grid
nfft : 108 90 56
ngrid: 126 108 64
Error reading psi - bad grid
nfft : 108 90 56
ngrid: 126 108 64
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-C6H5N1O3-90206.movecs
new_filename: pspw-pbe-C6H5N1O3-90206.movecs
converting : 108x 90x 56 --> 126x108x 64
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 18 spin: 1
converting .... psi: 19 spin: 1
converting .... psi: 20 spin: 1
converting .... psi: 21 spin: 1
converting .... psi: 22 spin: 1
converting .... psi: 23 spin: 1
converting .... psi: 24 spin: 1
converting .... psi: 25 spin: 1
converting .... psi: 26 spin: 1
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6H5N1O3-90206.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
4: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 6 O : 3 H : 5 N : 1
number of electrons: spin up= 26 ( 26 per task) down= 26 ( 26 per task) (Fourier space)
number of orbitals : spin up= 26 ( 26 per task) down= 26 ( 26 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -2.620 26.663 1.400 >
a2=< 22.524 2.165 0.906 >
a3=< -0.490 -0.787 14.076 >
reciprocal: b1=< -0.023 0.233 0.012 >
b2=< 0.276 0.027 0.011 >
b3=< -0.015 -0.025 0.444 >
lattice: a= 26.828 b= 22.646 c= 14.106
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 8570.2
density cutoff=100.000 fft=126x108x 64( 204634 waves 6394 per task)
wavefnc cutoff= 50.000 fft=126x108x 64( 72395 waves 2262 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Mon Oct 29 15:11:16 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.9496100337E+02 -0.97324E-06 0.81988E-03
20 -0.9496100523E+02 -0.85446E-07 0.36422E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Oct 29 15:11:32 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 26.00000 down= 26.00000 (real space)
total energy : -0.9496100523E+02 ( -0.63307E+01/ion)
total orbital energy: -0.2718677397E+02 ( -0.10456E+01/electron)
hartree energy : 0.3316776419E+03 ( 0.12757E+02/electron)
exc-corr energy : -0.2527728777E+02 ( -0.97220E+00/electron)
ion-ion energy : 0.2563495386E+03 ( 0.17090E+02/ion)
kinetic (planewave) : 0.6718658295E+02 ( 0.25841E+01/electron)
V_local (planewave) : -0.7214214610E+03 ( -0.27747E+02/electron)
V_nl (planewave) : -0.3476019941E+01 ( -0.13369E+00/electron)
V_Coul (planewave) : 0.6633552838E+03 ( 0.25514E+02/electron)
V_xc. (planewave) : -0.3283115980E+02 ( -0.12627E+01/electron)
Virial Coefficient : -0.1404645880E+01
orbital energies:
-0.2379718E+00 ( -6.476eV)
-0.2431192E+00 ( -6.616eV)
-0.2639432E+00 ( -7.182eV)
-0.2649725E+00 ( -7.210eV)
-0.2799005E+00 ( -7.617eV)
-0.3324838E+00 ( -9.047eV)
-0.3356792E+00 ( -9.134eV)
-0.3695578E+00 ( -10.056eV)
-0.3990895E+00 ( -10.860eV)
-0.4028875E+00 ( -10.963eV)
-0.4137681E+00 ( -11.259eV)
-0.4290370E+00 ( -11.675eV)
-0.4456639E+00 ( -12.127eV)
-0.4701593E+00 ( -12.794eV)
-0.4839174E+00 ( -13.168eV)
-0.5009539E+00 ( -13.632eV)
-0.5319358E+00 ( -14.475eV)
-0.5574510E+00 ( -15.169eV)
-0.5976095E+00 ( -16.262eV)
-0.6443691E+00 ( -17.534eV)
-0.7152959E+00 ( -19.464eV)
-0.7382327E+00 ( -20.088eV)
-0.8211640E+00 ( -22.345eV)
-0.9662939E+00 ( -26.294eV)
-0.1017573E+01 ( -27.690eV)
-0.1130358E+01 ( -30.759eV)
Total PSPW energy : -0.9496100523E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0023, -0.0358, -0.0031 )
spin down ( 0.0023, -0.0358, -0.0031 )
total ( 0.0023, -0.0358, -0.0031 )
ionic ( -0.0080, 0.0035, -0.0008 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.5334, 2.0472, 0.1199 ) au
|mu| = 2.1189 au, 5.3855 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6H5N1O3-90206.movecs
== Timing ==
cputime in seconds
prologue : 0.380229E+02
main loop : 0.163271E+02
epilogue : 0.221738E+01
total : 0.565674E+02
cputime/step: 0.408177E+00 ( 40 evalulations, 17 linesearches)
Time spent doing total step percent
total time : 0.566016E+02 0.141504E+01 100.0 %
i/o time : 0.268193E+02 0.670482E+00 47.4 %
FFTs : 0.460852E+01 0.115213E+00 8.1 %
dot products : 0.546863E+00 0.136716E-01 1.0 %
geodesic : 0.127080E+01 0.317699E-01 2.2 %
ffm_dgemm : 0.175842E+00 0.439606E-02 0.3 %
fmf_dgemm : 0.110795E+01 0.276988E-01 2.0 %
mmm_dgemm : 0.489664E-02 0.122416E-03 0.0 %
m_diagonalize : 0.100493E-01 0.251233E-03 0.0 %
exchange correlation : 0.225317E+01 0.563294E-01 4.0 %
local pseudopotentials : 0.204999E+00 0.512497E-02 0.4 %
non-local pseudopotentials : 0.132895E+01 0.332237E-01 2.3 %
structure factors : 0.329653E-01 0.824132E-03 0.1 %
phase factors : 0.112056E-03 0.280139E-05 0.0 %
masking and packing : 0.139099E+01 0.347748E-01 2.5 %
queue fft : 0.630823E+01 0.157706E+00 11.1 %
queue fft (serial) : 0.295794E+01 0.739486E-01 5.2 %
queue fft (message passing): 0.322622E+01 0.806554E-01 5.7 %
non-local psp FFM : 0.442548E+00 0.110637E-01 0.8 %
non-local psp FMF : 0.838860E+00 0.209715E-01 1.5 %
non-local psp FFM A : 0.249520E-01 0.623800E-03 0.0 %
non-local psp FFM B : 0.363995E+00 0.909987E-02 0.6 %
>>> JOB COMPLETED AT Mon Oct 29 15:11:35 2018 <<<
Task times cpu: 145.3s wall: 151.8s
NWChem Input Module
-------------------
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Mon Oct 29 15:11:35 2018 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6H5N1O3-90206.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
3: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
4: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.700 0.700 0.700
total charge: 0.000
atomic composition:
C : 6 O : 3 H : 5 N : 1
number of electrons: spin up= 26 ( 26 per task) down= 26 ( 26 per task) (Fourier space)
number of orbitals : spin up= 26 ( 26 per task) down= 26 ( 26 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< -2.620 26.663 1.400 >
a2=< 22.524 2.165 0.906 >
a3=< -0.490 -0.787 14.076 >
reciprocal: b1=< -0.023 0.233 0.012 >
b2=< 0.276 0.027 0.011 >
b3=< -0.015 -0.025 0.444 >
lattice: a= 26.828 b= 22.646 c= 14.106
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 8570.2
density cutoff=100.000 fft=126x108x 64( 204634 waves 6394 per task)
wavefnc cutoff= 50.000 fft=126x108x 64( 72395 waves 2262 per task)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Mon Oct 29 15:11:48 2018 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.9496100527E+02 -0.38545E-07 0.57780E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Oct 29 15:11:50 2018 <<<
== Summary Of Results ==
number of electrons: spin up= 26.00000 down= 26.00000 (real space)
total energy : -0.9496100527E+02 ( -0.63307E+01/ion)
total orbital energy: -0.2718675802E+02 ( -0.10456E+01/electron)
hartree energy : 0.3316776588E+03 ( 0.12757E+02/electron)
exc-corr energy : -0.2527729118E+02 ( -0.97220E+00/electron)
ion-ion energy : 0.2563495386E+03 ( 0.17090E+02/ion)
kinetic (planewave) : 0.6718655032E+02 ( 0.25841E+01/electron)
V_local (planewave) : -0.7214214693E+03 ( -0.27747E+02/electron)
V_nl (planewave) : -0.3475992514E+01 ( -0.13369E+00/electron)
V_Coul (planewave) : 0.6633553175E+03 ( 0.25514E+02/electron)
V_xc. (planewave) : -0.3283116408E+02 ( -0.12627E+01/electron)
Virial Coefficient : -0.1404645839E+01
orbital energies:
-0.2379717E+00 ( -6.476eV)
-0.2431183E+00 ( -6.616eV)
-0.2639425E+00 ( -7.182eV)
-0.2649725E+00 ( -7.210eV)
-0.2798998E+00 ( -7.617eV)
-0.3324839E+00 ( -9.047eV)
-0.3356789E+00 ( -9.134eV)
-0.3695573E+00 ( -10.056eV)
-0.3990894E+00 ( -10.860eV)
-0.4028872E+00 ( -10.963eV)
-0.4137682E+00 ( -11.259eV)
-0.4290371E+00 ( -11.675eV)
-0.4456634E+00 ( -12.127eV)
-0.4701591E+00 ( -12.794eV)
-0.4839168E+00 ( -13.168eV)
-0.5009534E+00 ( -13.632eV)
-0.5319357E+00 ( -14.475eV)
-0.5574508E+00 ( -15.169eV)
-0.5976096E+00 ( -16.262eV)
-0.6443690E+00 ( -17.534eV)
-0.7152961E+00 ( -19.464eV)
-0.7382328E+00 ( -20.088eV)
-0.8211642E+00 ( -22.345eV)
-0.9662929E+00 ( -26.294eV)
-0.1017572E+01 ( -27.690eV)
-0.1130357E+01 ( -30.759eV)
== Virtual Orbital Calculation ==
random planewave guess, initial psi:pspw-pbe-C6H5N1O3-90206.emovecs
- spin, nalpha, nbeta: 1 8 0
input epsi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6H5N1O3-90206.emovecs
orbital 1 current e=-0.122E+00 (error=0.311E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 1 current e=-0.122E+00 (error=0.915E-07) iterations 10( 3 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e=-0.628E-01 (error=0.545E-03) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e=-0.730E-01 (error=0.969E-07) iterations 62( 25 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e=-0.428E-01 (error=0.230E-03) iterations 121( 74 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e=-0.458E-01 (error=0.980E-07) iterations 79( 15 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e=-0.336E-01 (error=0.307E-03) iterations 121( 99 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e=-0.377E-01 (error=0.906E-07) iterations 101( 21 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e=-0.217E-01 (error=0.115E-05) iterations 121( 98 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e=-0.217E-01 (error=0.993E-07) iterations 16( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e=-0.380E-02 (error=0.262E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e=-0.445E-02 (error=0.118E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e=-0.445E-02 (error=0.842E-07) iterations 2( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.156E-02 (error=0.276E-05) iterations 121( 99 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.154E-02 (error=0.972E-07) iterations 51( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.690E-02 (error=0.104E-05) iterations 121( 77 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.688E-02 (error=0.982E-07) iterations 38( 1 preconditioned, Ep,Sp= 20.0 200.0)
virtual orbital energies:
0.6880969E-02 ( 0.187eV)
0.1535669E-02 ( 0.042eV)
-0.4447266E-02 ( -0.121eV)
-0.2166168E-01 ( -0.589eV)
-0.3765761E-01 ( -1.025eV)
-0.4580881E-01 ( -1.247eV)
-0.7303198E-01 ( -1.987eV)
-0.1217972E+00 ( -3.314eV)
output epsi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6H5N1O3-90206.emovecs
Total PSPW energy : -0.9496100527E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0023, -0.0358, -0.0031 )
spin down ( 0.0023, -0.0358, -0.0031 )
total ( 0.0023, -0.0358, -0.0031 )
ionic ( -0.0080, 0.0035, -0.0008 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.5334, 2.0472, 0.1199 ) au
|mu| = 2.1189 au, 5.3855 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6H5N1O3-90206.movecs
== Timing ==
cputime in seconds
prologue : 0.130239E+02
main loop : 0.472914E+02
epilogue : 0.220574E+01
total : 0.625211E+02
cputime/step: 0.945829E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.625553E+02 0.125111E+02 100.0 %
i/o time : 0.344660E+01 0.689319E+00 5.5 %
FFTs : 0.184175E+02 0.368351E+01 29.4 %
dot products : 0.595410E+01 0.119082E+01 9.5 %
geodesic : 0.712943E-01 0.142589E-01 0.1 %
ffm_dgemm : 0.105507E-01 0.211015E-02 0.0 %
fmf_dgemm : 0.685799E-01 0.137160E-01 0.1 %
mmm_dgemm : 0.281096E-03 0.562191E-04 0.0 %
m_diagonalize : 0.111985E-02 0.223970E-03 0.0 %
exchange correlation : 0.337767E+00 0.675534E-01 0.5 %
local pseudopotentials : 0.198799E+00 0.397598E-01 0.3 %
non-local pseudopotentials : 0.164832E+02 0.329664E+01 26.3 %
structure factors : 0.189393E+01 0.378786E+00 3.0 %
phase factors : 0.105142E-03 0.210283E-04 0.0 %
masking and packing : 0.390793E+01 0.781586E+00 6.2 %
queue fft : 0.793260E+00 0.158652E+00 1.3 %
queue fft (serial) : 0.371567E+00 0.743134E-01 0.6 %
queue fft (message passing): 0.406310E+00 0.812619E-01 0.6 %
non-local psp FFM : 0.389980E+01 0.779961E+00 6.2 %
non-local psp FMF : 0.104036E+02 0.208072E+01 16.6 %
non-local psp FFM A : 0.116822E+01 0.233644E+00 1.9 %
non-local psp FFM B : 0.120380E+01 0.240761E+00 1.9 %
>>> JOB COMPLETED AT Mon Oct 29 15:12:37 2018 <<<
Task times cpu: 60.7s wall: 62.6s
NWChem Input Module
-------------------
>>>> PSPW Parallel Module - pspw_dplot <<<<
****************************************************
* *
* pspw DPLOT *
* *
* [ Generates density and orbital grids ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.00 08/22/01 *
* *
****************************************************
>>> JOB STARTED AT Mon Oct 29 15:12:37 2018 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6H5N1O3-90206.movecs
number of processors used: 32
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
number of electrons: spin up= 26 spin down= 26 ( Fourier space)
ncell = 0 0 0
position tolerance = 0.100000E-02
origin=< 0.000 0.000 0.000 >
supercell:
lattice: a1=< -2.620 26.663 1.400 >
a2=< 22.524 2.165 0.906 >
a3=< -0.490 -0.787 14.076 >
b1=< -0.023 0.233 0.012 >
b2=< 0.276 0.027 0.011 >
b3=< -0.015 -0.025 0.444 >
volume : 8570.2
density cutoff=100.000 fft=126x108x 64( 204634 waves 6394 per task)
wavefnc cutoff= 50.000 fft=126x108x 64( 72395 waves 2262 per task)
writing orbital 1 to filename: homo-restricted.cube
writing total density to filename: density.cube
-----------------
cputime in seconds
total : 18.266402006149292
>>> JOB COMPLETED AT Mon Oct 29 15:12:55 2018 <<<
Task times cpu: 18.1s wall: 18.3s
NWChem Input Module
-------------------
>>>> PSPW Parallel Module - pspw_dplot <<<<
****************************************************
* *
* pspw DPLOT *
* *
* [ Generates density and orbital grids ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.00 08/22/01 *
* *
****************************************************
>>> JOB STARTED AT Mon Oct 29 15:12:55 2018 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6H5N1O3-90206.emovecs
number of processors used: 32
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
number of electrons: spin up= 8 spin down= 8 ( Fourier space)
ncell = 0 0 0
position tolerance = 0.100000E-02
origin=< 0.000 0.000 0.000 >
supercell:
lattice: a1=< -2.620 26.663 1.400 >
a2=< 22.524 2.165 0.906 >
a3=< -0.490 -0.787 14.076 >
b1=< -0.023 0.233 0.012 >
b2=< 0.276 0.027 0.011 >
b3=< -0.015 -0.025 0.444 >
volume : 8570.2
density cutoff=100.000 fft=126x108x 64( 204634 waves 6394 per task)
wavefnc cutoff= 50.000 fft=126x108x 64( 72395 waves 2262 per task)
writing orbital 1 to filename: lumo-restricted.cube
-----------------
cputime in seconds
total : 14.278199195861816
>>> JOB COMPLETED AT Mon Oct 29 15:13:10 2018 <<<
Task times cpu: 14.2s wall: 14.3s
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: 0 0 0 0 0 0 0 0
number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 0 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 307 15
current total bytes 0 0
maximum total bytes 41283208 7384440
maximum total K-bytes 41284 7385
maximum total M-bytes 42 8
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, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
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: 238.4s wall: 247.0s
# MYMACHINENAME: Eric Bylaska - arrow10.emsl.pnl.gov :MYMACHINENAME