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=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2
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 109179 ########################
#
# NWChemJobId: 5fb4d06cd98515b632ead405
#
# NWChem Input Generation (tnt_submit5) - The current time is Tue Nov 17 23:42:31 2020
# - adding tag homolumoresubmitjob:45860:homolumoresubmitjob osmiles:C=C:osmiles to input deck.
#
# - pubchem_synonyms = ['Ethene', 'ETHYLENE', 'Acetene', 'Elayl', 'Olefiant gas', 'POLYETHYLENE', 'Athylen', 'Etileno', 'Liquid ethylene', 'Bicarburretted hydrogen', '74-85-1', 'Plastipore', 'Caswell No. 436', '9002-88-4', 'Ethylene, pure', 'Athylen [Ger
#
# - queue_number = 109179
# - mformula = C2H4
# - name = /srv/arrows/Projects/Work/homolumo-45860.xyz theory{pspw} xc{blyp} basis{50.000000} solvation_type{None} calculation_type{eb} ^{0} basisHZ{default} property{mo_coefficients}
# - smiles = C=C
# - csmiles = C=C
# - InChI = InChI=1S/C2H4/c1-2/h1-2H2
# - InChIKey = VGGSQFUCUMXWEO-UHFFFAOYSA-N
# - pubchem_cid = 6325
# - pubchem_smiles = C=C
# - pubchem_iupac = ethene
# - pubchem_synonym0 = Ethene
# - theory = pspw
# - pspw4 = False
# - paw = False
# - xc = blyp
# - basis = 50.000000
# - basisHZ = default
# - theory_property = pspw
# - property_pspw4 = False
# - property_paw = False
# - xc_property = blyp
# - 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
#
#
#
#
# H
#
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#
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#
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# |
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# __ |
# H __/ |
# _/ _\_
# __/ __/ \__
# __ __/ _/ \__
# \__ _/ __/ \_
# \_ __/ __/ \__
# \__ __/ _/ \__
# \__ _/ __/
# \__/ __/
# \_ _/ H
# | _/
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# H
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#
title "swnc: eb theory=pspw xc=blyp formula=C2H4 charge=0 mult=1"
#machinejob:Shirky
#vtag= homolumoresubmitjob:45860:homolumoresubmitjob osmiles:C=C:osmiles
echo
start pspw-blyp-109179
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
C -0.502814 -0.431592 0.001679
C 0.502814 0.431592 -0.001720
H -1.526585 -0.107396 0.015174
H -0.336541 -1.492629 -0.008661
H 0.336542 1.492630 0.008681
H 1.526587 0.107397 -0.015154
end
nwpw
cutoff 50.000000
mult 1
xc blyp
lmbfgs
end
nwpw
simulation_cell
fcc 38.0
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-blyp-109179.emovecs
orbital 1 lumo-restricted.cube
end
end
task pspw pspw_dplot
######################### END NWCHEM INPUT DECK - NWJOB 109179 ########################
================================================================================
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 = gorgon
program = /home/bylaska/bin/nwchem
date = Sat Nov 21 13:15:04 2020
compiled = Sun_Mar_11_16:55:22_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision =
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = pspw-blyp-109179.
data base = /home/bylaska/Projects/Work/RUNARROWS/pspw-blyp-109179.db
status = startup
nproc = 2
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 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=blyp formula=C2H4 charge=0 mult=1
---------------------------------------------------------
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 -0.50281419 -0.43159213 0.00169188
2 C 6.0000 0.50281381 0.43159188 -0.00170713
3 H 1.0000 -1.52658519 -0.10739613 0.01518688
4 H 1.0000 -0.33654119 -1.49262913 -0.00864813
5 H 1.0000 0.33654181 1.49262988 0.00869388
6 H 1.0000 1.52658681 0.10739688 -0.01514113
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 33.6049237469
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
XYZ format geometry
-------------------
6
geometry
C -0.50281419 -0.43159213 0.00169188
C 0.50281381 0.43159188 -0.00170713
H -1.52658519 -0.10739613 0.01518688
H -0.33654119 -1.49262913 -0.00864813
H 0.33654181 1.49262988 0.00869388
H 1.52658681 0.10739688 -0.01514113
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.50443 | 1.32529
3 H | 1 C | 2.02949 | 1.07396
4 H | 1 C | 2.02963 | 1.07404
5 H | 2 C | 2.02964 | 1.07404
6 H | 2 C | 2.02949 | 1.07396
------------------------------------------------------------------------------
number of included internuclear distances: 5
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 3 H | 121.79
2 C | 1 C | 4 H | 121.73
3 H | 1 C | 4 H | 116.48
1 C | 2 C | 5 H | 121.73
1 C | 2 C | 6 H | 121.79
5 H | 2 C | 6 H | 116.48
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
****************************************************
* *
* 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 Sat Nov 21 13:15:04 2020 <<<
================ 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 H
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
random planewave guess, initial psi:pspw-blyp-109179.movecs
- spin, nalpha, nbeta: 1 6 0
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-blyp-109179.movecs
Warning - Gram-Schmidt being performed on psi: 6.0000000000000000 4.2145310628836894 5.9999999999999956 1.7854689371163106
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = BLYP (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
cutoff = 0.800 0.850 0.850
2: 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
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 2 H : 4
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 25.000 fft= 50x 50x 50( 34894 waves 17447 per task)
wavefnc cutoff= 12.500 fft= 50x 50x 50( 14406 waves 7203 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 21 13:15:08 2020 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.1177034662E+02 -0.53147E+00 0.15114E+01
- 10 steepest descent iterations performed
20 -0.1336224783E+02 -0.91781E-01 0.10706E+00
- 10 steepest descent iterations performed
30 -0.1363584330E+02 -0.97633E-03 0.93806E-02
40 -0.1363788234E+02 -0.35742E-04 0.62400E-04
50 -0.1363810410E+02 -0.11599E-04 0.16774E-05
60 -0.1363817787E+02 -0.51285E-05 0.30452E-06
70 -0.1363820856E+02 -0.20349E-05 0.66222E-07
80 -0.1363822804E+02 -0.20982E-05 0.35112E-07
- 10 steepest descent iterations performed
90 -0.1363825019E+02 -0.18418E-05 0.22693E-07
100 -0.1363826409E+02 -0.13374E-05 0.15917E-07
110 -0.1363829570E+02 -0.53848E-05 0.68258E-07
- 10 steepest descent iterations performed
120 -0.1363836211E+02 -0.73222E-05 0.28449E-07
- 10 steepest descent iterations performed
130 -0.1363842606E+02 -0.57259E-05 0.88140E-07
140 -0.1363852742E+02 -0.11200E-04 0.79847E-07
- 10 steepest descent iterations performed
150 -0.1363857842E+02 -0.24439E-05 0.21379E-07
160 -0.1363859589E+02 -0.87824E-06 0.10660E-07
170 -0.1363860082E+02 -0.21335E-06 0.76724E-08
180 -0.1363860186E+02 -0.87648E-07 0.13128E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 21 13:15:58 2020 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.1363860186E+02 ( -0.22731E+01/ion)
total orbital energy: -0.5104328023E+01 ( -0.85072E+00/electron)
hartree energy : 0.2100307706E+02 ( 0.35005E+01/electron)
exc-corr energy : -0.4865726263E+01 ( -0.81095E+00/electron)
ion-ion energy : 0.1105782037E+02 ( 0.18430E+01/ion)
kinetic (planewave) : 0.1012659060E+02 ( 0.16878E+01/electron)
V_local (planewave) : -0.5026552418E+02 ( -0.83776E+01/electron)
V_nl (planewave) : -0.6948394441E+00 ( -0.11581E+00/electron)
V_Coul (planewave) : 0.4200615412E+02 ( 0.70010E+01/electron)
V_xc. (planewave) : -0.6276709113E+01 ( -0.10461E+01/electron)
Virial Coefficient : -0.1504051978E+01
orbital energies:
-0.2389813E+00 ( -6.503eV)
-0.3134839E+00 ( -8.530eV)
-0.3721384E+00 ( -10.126eV)
-0.4208715E+00 ( -11.453eV)
-0.5204190E+00 ( -14.161eV)
-0.6862700E+00 ( -18.675eV)
Total PSPW energy : -0.1363860186E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0000, 0.0000, -0.0013 )
spin down ( -0.0000, 0.0000, -0.0013 )
total ( -0.0000, 0.0000, -0.0013 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0001, -0.0001, 0.0160 ) au
|mu| = 0.0160 au, 0.0406 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-blyp-109179.movecs
== Timing ==
cputime in seconds
prologue : 0.454444E+01
main loop : 0.495263E+02
epilogue : 0.264051E-01
total : 0.540972E+02
cputime/step: 0.105375E+00 ( 470 evalulations, 177 linesearches)
Time spent doing total step percent
total time : 0.540987E+02 0.115104E+00 100.0 %
i/o time : 0.423032E+01 0.900068E-02 7.8 %
FFTs : 0.128456E+02 0.273311E-01 23.7 %
dot products : 0.710681E+00 0.151209E-02 1.3 %
geodesic : 0.322909E+01 0.687040E-02 6.0 %
ffm_dgemm : 0.256479E+00 0.545699E-03 0.5 %
fmf_dgemm : 0.297257E+01 0.632461E-02 5.5 %
mmm_dgemm : 0.793864E-02 0.168907E-04 0.0 %
m_diagonalize : 0.992499E-02 0.211170E-04 0.0 %
exchange correlation : 0.209079E+02 0.444848E-01 38.6 %
local pseudopotentials : 0.184512E-02 0.392579E-05 0.0 %
non-local pseudopotentials : 0.199203E+01 0.423835E-02 3.7 %
hartree potentials : 0.213491E+00 0.454237E-03 0.4 %
ion-ion interaction : 0.282800E-01 0.601703E-04 0.1 %
structure factors : 0.331052E+00 0.704366E-03 0.6 %
phase factors : 0.240793E-04 0.512325E-07 0.0 %
masking and packing : 0.217501E+01 0.462769E-02 4.0 %
queue fft : 0.159846E+02 0.340098E-01 29.5 %
queue fft (serial) : 0.735751E+01 0.156543E-01 13.6 %
queue fft (message passing): 0.804340E+01 0.171136E-01 14.9 %
non-local psp FFM : 0.672465E+00 0.143078E-02 1.2 %
non-local psp FMF : 0.104055E+01 0.221395E-02 1.9 %
non-local psp FFM A : 0.156143E+00 0.332219E-03 0.3 %
non-local psp FFM B : 0.321587E+00 0.684229E-03 0.6 %
>>> JOB COMPLETED AT Sat Nov 21 13:15:58 2020 <<<
****************************************************
* *
* 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 Sat Nov 21 13:15:58 2020 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
Error reading psi - bad grid
nfft : 50 50 50
ngrid: 72 72 72
Error reading psi - bad grid
nfft : 50 50 50
ngrid: 72 72 72
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-blyp-109179.movecs
new_filename: pspw-blyp-109179.movecs
converting : 50x 50x 50 --> 72x 72x 72
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
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-blyp-109179.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = BLYP (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
cutoff = 0.800 0.850 0.850
2: 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
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 2 H : 4
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 50.000 fft= 72x 72x 72( 101771 waves 50886 per task)
wavefnc cutoff= 25.000 fft= 72x 72x 72( 40966 waves 20483 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 21 13:16:11 2020 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1367819582E+02 -0.11937E-03 0.14481E-02
20 -0.1367842501E+02 -0.27459E-05 0.35750E-05
30 -0.1367843805E+02 -0.60487E-06 0.82358E-07
40 -0.1367844104E+02 -0.13852E-06 0.10739E-07
50 -0.1367844125E+02 -0.92652E-07 0.42560E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 21 13:16:46 2020 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.1367844125E+02 ( -0.22797E+01/ion)
total orbital energy: -0.5070018978E+01 ( -0.84500E+00/electron)
hartree energy : 0.2108489869E+02 ( 0.35141E+01/electron)
exc-corr energy : -0.4841798348E+01 ( -0.80697E+00/electron)
ion-ion energy : 0.1105782037E+02 ( 0.18430E+01/ion)
kinetic (planewave) : 0.1025642759E+02 ( 0.17094E+01/electron)
V_local (planewave) : -0.5044466994E+02 ( -0.84074E+01/electron)
V_nl (planewave) : -0.7911196219E+00 ( -0.13185E+00/electron)
V_Coul (planewave) : 0.4216979739E+02 ( 0.70283E+01/electron)
V_xc. (planewave) : -0.6260454400E+01 ( -0.10434E+01/electron)
Virial Coefficient : -0.1494326015E+01
orbital energies:
-0.2367646E+00 ( -6.443eV)
-0.3104832E+00 ( -8.449eV)
-0.3718085E+00 ( -10.118eV)
-0.4171785E+00 ( -11.352eV)
-0.5175596E+00 ( -14.084eV)
-0.6812152E+00 ( -18.537eV)
Total PSPW energy : -0.1367844125E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0000, -0.0000, -0.0001 )
spin down ( -0.0000, -0.0000, -0.0001 )
total ( -0.0000, -0.0000, -0.0001 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0001, 0.0000, 0.0016 ) au
|mu| = 0.0016 au, 0.0040 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-blyp-109179.movecs
== Timing ==
cputime in seconds
prologue : 0.129232E+02
main loop : 0.356274E+02
epilogue : 0.717189E-01
total : 0.486222E+02
cputime/step: 0.375025E+00 ( 95 evalulations, 42 linesearches)
Time spent doing total step percent
total time : 0.486238E+02 0.511830E+00 100.0 %
i/o time : 0.118436E+02 0.124670E+00 24.4 %
FFTs : 0.104971E+02 0.110495E+00 21.6 %
dot products : 0.569179E+00 0.599136E-02 1.2 %
geodesic : 0.201170E+01 0.211758E-01 4.1 %
ffm_dgemm : 0.115739E+00 0.121830E-02 0.2 %
fmf_dgemm : 0.186866E+01 0.196701E-01 3.8 %
mmm_dgemm : 0.178456E-02 0.187849E-04 0.0 %
m_diagonalize : 0.235006E-02 0.247375E-04 0.0 %
exchange correlation : 0.151511E+02 0.159485E+00 31.2 %
local pseudopotentials : 0.810003E-02 0.852635E-04 0.0 %
non-local pseudopotentials : 0.156642E+01 0.164886E-01 3.2 %
hartree potentials : 0.847502E-01 0.892107E-03 0.2 %
ion-ion interaction : 0.247614E-01 0.260647E-03 0.1 %
structure factors : 0.261100E+00 0.274842E-02 0.5 %
phase factors : 0.269413E-04 0.283593E-06 0.0 %
masking and packing : 0.148000E+01 0.155790E-01 3.0 %
queue fft : 0.111214E+02 0.117068E+00 22.9 %
queue fft (serial) : 0.469977E+01 0.494713E-01 9.7 %
queue fft (message passing): 0.598623E+01 0.630130E-01 12.3 %
non-local psp FFM : 0.511705E+00 0.538637E-02 1.1 %
non-local psp FMF : 0.772280E+00 0.812926E-02 1.6 %
non-local psp FFM A : 0.111651E+00 0.117528E-02 0.2 %
non-local psp FFM B : 0.292800E+00 0.308210E-02 0.6 %
>>> JOB COMPLETED AT Sat Nov 21 13:16:46 2020 <<<
****************************************************
* *
* 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 Sat Nov 21 13:16:46 2020 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
Error reading psi - bad grid
nfft : 72 72 72
ngrid: 90 90 90
Error reading psi - bad grid
nfft : 72 72 72
ngrid: 90 90 90
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-blyp-109179.movecs
new_filename: pspw-blyp-109179.movecs
converting : 72x 72x 72 --> 90x 90x 90
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
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-blyp-109179.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = BLYP (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
cutoff = 0.800 0.850 0.850
2: 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
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 2 H : 4
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 75.000 fft= 90x 90x 90( 192337 waves 96169 per task)
wavefnc cutoff= 37.500 fft= 90x 90x 90( 75079 waves 37540 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 21 13:17:11 2020 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1368846132E+02 -0.23659E-05 0.21099E-03
20 -0.1368846639E+02 -0.83403E-07 0.82918E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 21 13:17:45 2020 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.1368846639E+02 ( -0.22814E+01/ion)
total orbital energy: -0.5071203039E+01 ( -0.84520E+00/electron)
hartree energy : 0.2109427104E+02 ( 0.35157E+01/electron)
exc-corr energy : -0.4845095936E+01 ( -0.80752E+00/electron)
ion-ion energy : 0.1105782037E+02 ( 0.18430E+01/ion)
kinetic (planewave) : 0.1027805728E+02 ( 0.17130E+01/electron)
V_local (planewave) : -0.5046743006E+02 ( -0.84112E+01/electron)
V_nl (planewave) : -0.8060890839E+00 ( -0.13435E+00/electron)
V_Coul (planewave) : 0.4218854208E+02 ( 0.70314E+01/electron)
V_xc. (planewave) : -0.6264283255E+01 ( -0.10440E+01/electron)
Virial Coefficient : -0.1493400932E+01
orbital energies:
-0.2370097E+00 ( -6.449eV)
-0.3108501E+00 ( -8.459eV)
-0.3720817E+00 ( -10.125eV)
-0.4174801E+00 ( -11.360eV)
-0.5174535E+00 ( -14.081eV)
-0.6807265E+00 ( -18.524eV)
Total PSPW energy : -0.1368846639E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0000, -0.0000, -0.0001 )
spin down ( -0.0000, -0.0000, -0.0001 )
total ( -0.0000, -0.0000, -0.0001 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, 0.0000, 0.0012 ) au
|mu| = 0.0012 au, 0.0030 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-blyp-109179.movecs
== Timing ==
cputime in seconds
prologue : 0.245293E+02
main loop : 0.343048E+02
epilogue : 0.130641E+00
total : 0.589648E+02
cputime/step: 0.762330E+00 ( 45 evalulations, 20 linesearches)
Time spent doing total step percent
total time : 0.589664E+02 0.131036E+01 100.0 %
i/o time : 0.232701E+02 0.517113E+00 39.5 %
FFTs : 0.103649E+02 0.230330E+00 17.6 %
dot products : 0.495972E+00 0.110216E-01 0.8 %
geodesic : 0.192252E+01 0.427227E-01 3.3 %
ffm_dgemm : 0.890358E-01 0.197857E-02 0.2 %
fmf_dgemm : 0.182018E+01 0.404485E-01 3.1 %
mmm_dgemm : 0.904322E-03 0.200960E-04 0.0 %
m_diagonalize : 0.116777E-02 0.259504E-04 0.0 %
exchange correlation : 0.145147E+02 0.322548E+00 24.6 %
local pseudopotentials : 0.190949E-01 0.424332E-03 0.0 %
non-local pseudopotentials : 0.149765E+01 0.332810E-01 2.5 %
hartree potentials : 0.792267E-01 0.176059E-02 0.1 %
ion-ion interaction : 0.247531E-01 0.550069E-03 0.0 %
structure factors : 0.220893E+00 0.490873E-02 0.4 %
phase factors : 0.309934E-04 0.688743E-06 0.0 %
masking and packing : 0.163251E+01 0.362780E-01 2.8 %
queue fft : 0.109732E+02 0.243849E+00 18.6 %
queue fft (serial) : 0.470022E+01 0.104449E+00 8.0 %
queue fft (message passing): 0.588774E+01 0.130839E+00 10.0 %
non-local psp FFM : 0.469114E+00 0.104248E-01 0.8 %
non-local psp FMF : 0.779623E+00 0.173250E-01 1.3 %
non-local psp FFM A : 0.111329E+00 0.247398E-02 0.2 %
non-local psp FFM B : 0.265496E+00 0.589992E-02 0.5 %
>>> JOB COMPLETED AT Sat Nov 21 13:17:45 2020 <<<
****************************************************
* *
* 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 Sat Nov 21 13:17:45 2020 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
Error reading psi - bad grid
nfft : 90 90 90
ngrid: 100 100 100
Error reading psi - bad grid
nfft : 90 90 90
ngrid: 100 100 100
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-blyp-109179.movecs
new_filename: pspw-blyp-109179.movecs
converting : 90x 90x 90 --> 100x100x100
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
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-blyp-109179.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = BLYP (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
cutoff = 0.800 0.850 0.850
2: 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
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 2 H : 4
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 21 13:18:19 2020 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1368896399E+02 -0.22588E-05 0.93518E-05
20 -0.1368897054E+02 -0.17576E-06 0.41346E-07
30 -0.1368897100E+02 -0.97306E-07 0.11837E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 21 13:19:16 2020 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.1368897100E+02 ( -0.22815E+01/ion)
total orbital energy: -0.5070560946E+01 ( -0.84509E+00/electron)
hartree energy : 0.2109541580E+02 ( 0.35159E+01/electron)
exc-corr energy : -0.4844237869E+01 ( -0.80737E+00/electron)
ion-ion energy : 0.1105782037E+02 ( 0.18430E+01/ion)
kinetic (planewave) : 0.1027854570E+02 ( 0.17131E+01/electron)
V_local (planewave) : -0.5046932872E+02 ( -0.84116E+01/electron)
V_nl (planewave) : -0.8071862891E+00 ( -0.13453E+00/electron)
V_Coul (planewave) : 0.4219083161E+02 ( 0.70318E+01/electron)
V_xc. (planewave) : -0.6263423247E+01 ( -0.10439E+01/electron)
Virial Coefficient : -0.1493315017E+01
orbital energies:
-0.2370091E+00 ( -6.449eV)
-0.3107408E+00 ( -8.456eV)
-0.3720352E+00 ( -10.124eV)
-0.4173624E+00 ( -11.357eV)
-0.5174232E+00 ( -14.080eV)
-0.6807097E+00 ( -18.523eV)
Total PSPW energy : -0.1368897100E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0000, -0.0000, -0.0000 )
spin down ( -0.0000, -0.0000, -0.0000 )
total ( -0.0000, -0.0000, -0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, 0.0000, 0.0006 ) au
|mu| = 0.0006 au, 0.0015 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-blyp-109179.movecs
== Timing ==
cputime in seconds
prologue : 0.333516E+02
main loop : 0.577911E+02
epilogue : 0.173829E+00
total : 0.913165E+02
cputime/step: 0.103198E+01 ( 56 evalulations, 24 linesearches)
Time spent doing total step percent
total time : 0.913181E+02 0.163068E+01 100.0 %
i/o time : 0.319514E+02 0.570561E+00 35.0 %
FFTs : 0.162610E+02 0.290374E+00 17.8 %
dot products : 0.823125E+00 0.146987E-01 0.9 %
geodesic : 0.370759E+01 0.662069E-01 4.1 %
ffm_dgemm : 0.173448E+00 0.309729E-02 0.2 %
fmf_dgemm : 0.361842E+01 0.646147E-01 4.0 %
mmm_dgemm : 0.977278E-03 0.174514E-04 0.0 %
m_diagonalize : 0.141762E-02 0.253146E-04 0.0 %
exchange correlation : 0.235689E+02 0.420872E+00 25.8 %
local pseudopotentials : 0.278831E-01 0.497912E-03 0.0 %
non-local pseudopotentials : 0.317692E+01 0.567306E-01 3.5 %
hartree potentials : 0.152029E+00 0.271480E-02 0.2 %
ion-ion interaction : 0.534930E-01 0.955233E-03 0.1 %
structure factors : 0.466112E+00 0.832343E-02 0.5 %
phase factors : 0.340929E-04 0.608801E-06 0.0 %
masking and packing : 0.316045E+01 0.564365E-01 3.5 %
queue fft : 0.181021E+02 0.323253E+00 19.8 %
queue fft (serial) : 0.715673E+01 0.127799E+00 7.8 %
queue fft (message passing): 0.103137E+02 0.184173E+00 11.3 %
non-local psp FFM : 0.997394E+00 0.178106E-01 1.1 %
non-local psp FMF : 0.152499E+01 0.272320E-01 1.7 %
non-local psp FFM A : 0.354925E+00 0.633795E-02 0.4 %
non-local psp FFM B : 0.456073E+00 0.814416E-02 0.5 %
>>> JOB COMPLETED AT Sat Nov 21 13:19:17 2020 <<<
Task times cpu: 252.4s wall: 253.0s
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 Sat Nov 21 13:19:17 2020 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-blyp-109179.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = BLYP (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
cutoff = 0.800 0.850 0.850
2: 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
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 2 H : 4
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 21 13:19:18 2020 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1368897105E+02 -0.46274E-07 0.19993E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 21 13:19:23 2020 <<<
== Summary Of Results ==
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
total energy : -0.1368897105E+02 ( -0.22815E+01/ion)
total orbital energy: -0.5070552258E+01 ( -0.84509E+00/electron)
hartree energy : 0.2109542520E+02 ( 0.35159E+01/electron)
exc-corr energy : -0.4844240020E+01 ( -0.80737E+00/electron)
ion-ion energy : 0.1105782037E+02 ( 0.18430E+01/ion)
kinetic (planewave) : 0.1027855445E+02 ( 0.17131E+01/electron)
V_local (planewave) : -0.5046934182E+02 ( -0.84116E+01/electron)
V_nl (planewave) : -0.8071892218E+00 ( -0.13453E+00/electron)
V_Coul (planewave) : 0.4219085040E+02 ( 0.70318E+01/electron)
V_xc. (planewave) : -0.6263426061E+01 ( -0.10439E+01/electron)
Virial Coefficient : -0.1493313752E+01
orbital energies:
-0.2370085E+00 ( -6.449eV)
-0.3107400E+00 ( -8.456eV)
-0.3720345E+00 ( -10.124eV)
-0.4173617E+00 ( -11.357eV)
-0.5174223E+00 ( -14.080eV)
-0.6807091E+00 ( -18.523eV)
== Virtual Orbital Calculation ==
random planewave guess, initial psi:pspw-blyp-109179.emovecs
- spin, nalpha, nbeta: 1 8 0
input epsi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-blyp-109179.emovecs
orbital 1 current e=-0.364E+00 (error=0.913E-07) iterations 82( 45 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e=-0.311E+00 (error=0.997E-06) iterations 121( 77 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e=-0.311E+00 (error=0.949E-07) iterations 30( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e=-0.300E+00 (error=0.309E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e=-0.300E+00 (error=0.948E-07) iterations 96( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e=-0.288E+00 (error=0.351E-06) iterations 121( 85 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e=-0.288E+00 (error=0.933E-07) iterations 16( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e=-0.276E+00 (error=0.407E-06) iterations 121( 85 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e=-0.276E+00 (error=0.996E-07) iterations 26( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e=-0.254E+00 (error=0.808E-05) iterations 121( 115 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e=-0.254E+00 (error=0.143E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e=-0.254E+00 (error=0.679E-07) iterations 3( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e=-0.248E+00 (error=0.569E-05) iterations 121( 94 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e=-0.248E+00 (error=0.145E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e=-0.248E+00 (error=0.710E-07) iterations 3( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e=-0.236E+00 (error=0.655E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e=-0.243E+00 (error=0.211E-04) iterations 121( 76 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e=-0.243E+00 (error=0.935E-07) iterations 67( 1 preconditioned, Ep,Sp= 20.0 200.0)
virtual orbital energies:
-0.2434056E+00 ( -6.623eV)
-0.2484504E+00 ( -6.761eV)
-0.2539065E+00 ( -6.909eV)
-0.2755373E+00 ( -7.498eV)
-0.2880498E+00 ( -7.838eV)
-0.2998464E+00 ( -8.159eV)
-0.3114671E+00 ( -8.476eV)
-0.3639144E+00 ( -9.903eV)
output epsi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-blyp-109179.emovecs
Total PSPW energy : -0.1368897105E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0000, -0.0000, -0.0000 )
spin down ( -0.0000, -0.0000, -0.0000 )
total ( -0.0000, -0.0000, -0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, 0.0000, 0.0006 ) au
|mu| = 0.0006 au, 0.0015 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-blyp-109179.movecs
== Timing ==
cputime in seconds
prologue : 0.162302E+01
main loop : 0.291066E+03
epilogue : 0.174101E+00
total : 0.292863E+03
cputime/step: 0.582131E+02 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.292864E+03 0.585729E+02 100.0 %
i/o time : 0.751447E+00 0.150289E+00 0.3 %
FFTs : 0.144053E+03 0.288106E+02 49.2 %
dot products : 0.137681E+02 0.275361E+01 4.7 %
geodesic : 0.150554E+00 0.301108E-01 0.1 %
ffm_dgemm : 0.700808E-02 0.140162E-02 0.0 %
fmf_dgemm : 0.157072E+00 0.314144E-01 0.1 %
mmm_dgemm : 0.379086E-04 0.758171E-05 0.0 %
m_diagonalize : 0.113008E-03 0.226017E-04 0.0 %
exchange correlation : 0.252357E+01 0.504713E+00 0.9 %
local pseudopotentials : 0.287941E-01 0.575881E-02 0.0 %
non-local pseudopotentials : 0.935415E+02 0.187083E+02 31.9 %
hartree potentials : 0.181437E-01 0.362873E-02 0.0 %
ion-ion interaction : 0.178530E-01 0.357060E-02 0.0 %
structure factors : 0.206024E+02 0.412048E+01 7.0 %
phase factors : 0.331392E-04 0.662784E-05 0.0 %
masking and packing : 0.202713E+02 0.405427E+01 6.9 %
queue fft : 0.161503E+01 0.323005E+00 0.6 %
queue fft (serial) : 0.638318E+00 0.127664E+00 0.2 %
queue fft (message passing): 0.920225E+00 0.184045E+00 0.3 %
non-local psp FFM : 0.380535E+02 0.761069E+01 13.0 %
non-local psp FMF : 0.259314E+02 0.518627E+01 8.9 %
non-local psp FFM A : 0.190984E+02 0.381967E+01 6.5 %
non-local psp FFM B : 0.881080E+01 0.176216E+01 3.0 %
>>> JOB COMPLETED AT Sat Nov 21 13:24:10 2020 <<<
Task times cpu: 292.7s wall: 292.9s
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 Sat Nov 21 13:24:10 2020 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-blyp-109179.movecs
number of processors used: 2
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = periodic (version3)
number of electrons: spin up= 6 spin down= 6 ( Fourier space)
ncell = 0 0 0
position tolerance = 0.100000E-02
origin=< 0.000 0.000 0.000 >
supercell:
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
volume : 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
writing orbital 1 to filename: homo-restricted.cube
writing total density to filename: density.cube
-----------------
cputime in seconds
total : 4.7005319595336914
>>> JOB COMPLETED AT Sat Nov 21 13:24:14 2020 <<<
Task times cpu: 4.7s wall: 4.7s
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 Sat Nov 21 13:24:14 2020 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-blyp-109179.emovecs
number of processors used: 2
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = periodic (version3)
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=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
volume : 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
writing orbital 1 to filename: lumo-restricted.cube
-----------------
cputime in seconds
total : 3.0700988769531250
>>> JOB COMPLETED AT Sat Nov 21 13:24:17 2020 <<<
Task times cpu: 3.0s wall: 3.1s
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 277 15
current total bytes 0 0
maximum total bytes 367700216 51912792
maximum total K-bytes 367701 51913
maximum total M-bytes 368 52
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: 552.9s wall: 553.7s
# MYMACHINENAME: Eric Bylaska - gorgon.emsl.pnl.gov :MYMACHINENAME