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=11464 datafilename=pspw-pbe-C1H4-50084.out-2016-5-4-7:58:6
argument 1 = /home/bylaska/SNWC/tntjob_50084/pspw-C1H4-50845-2016-5-4-14:47:46.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/SNWC/tntjob_50084
title "swnc: eb theory=pspw xc=pbe formula=C1H4 charge=0 mult=1 machinejob:we20961 "
#vtag= homolumoresubmitjob:11464:homolumoresubmitjob
echo
start pspw-pbe-C1H4-50084
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -0.000002 -0.000002 -0.000002
H 1.079254 0.000001 0.000002
H -0.359768 0.219263 -0.993627
H -0.359766 0.750876 0.686696
H -0.359768 -0.970138 0.306931
end
nwpw
cutoff 50.000000
mult 1
xc pbe96
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
end
end
task pspw energy ignore
task pspw pspw_dplot
nwpw
dplot
vectors pspw-pbe-C1H4-50084.emovecs
orbital 1 lumo-restricted.cube
end
end
task pspw pspw_dplot
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = we20961
program = /home/bylaska/bin/nwchem
date = Wed May 4 07:47:53 2016
compiled = Thu_Oct_29_12:24:19_2015
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 27808
ga revision = 10588
input = /home/bylaska/SNWC/tntjob_50084/pspw-C1H4-50845-2016-5-4-14:47:46.nw
prefix = pspw-pbe-C1H4-50084.
data base = /home/bylaska/SNWC/tntjob_50084/pspw-pbe-C1H4-50084.db
status = startup
nproc = 2
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/SNWC/tntjob_50084
0 scratch = .
NWChem Input Module
-------------------
swnc: eb theory=pspw xc=pbe formula=C1H4 charge=0 mult=1 machinejob:we20961
---------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Looking for out-of-plane bends
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 0.00000400 -0.00000100 -0.00000100
2 H 1.0000 1.07926000 0.00000200 0.00000300
3 H 1.0000 -0.35976200 0.21926400 -0.99362600
4 H 1.0000 -0.35976000 0.75087700 0.68669700
5 H 1.0000 -0.35976200 -0.97013700 0.30693200
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 13.5691044247
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.07926
2 Stretch 1 3 1.07926
3 Stretch 1 4 1.07926
4 Stretch 1 5 1.07926
5 Bend 2 1 3 109.47213
6 Bend 2 1 4 109.47156
7 Bend 2 1 5 109.47201
8 Bend 3 1 4 109.47024
9 Bend 3 1 5 109.47093
10 Bend 4 1 5 109.47044
XYZ format geometry
-------------------
5
geometry
C 0.00000400 -0.00000100 -0.00000100
H 1.07926000 0.00000200 0.00000300
H -0.35976200 0.21926400 -0.99362600
H -0.35976000 0.75087700 0.68669700
H -0.35976200 -0.97013700 0.30693200
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 C | 2.03950 | 1.07926
3 H | 1 C | 2.03950 | 1.07926
4 H | 1 C | 2.03951 | 1.07926
5 H | 1 C | 2.03951 | 1.07926
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 C | 3 H | 109.47
2 H | 1 C | 4 H | 109.47
2 H | 1 C | 5 H | 109.47
3 H | 1 C | 4 H | 109.47
3 H | 1 C | 5 H | 109.47
4 H | 1 C | 5 H | 109.47
------------------------------------------------------------------------------
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 Wed May 4 07:47:53 2016 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for C
Generated formatted_filename: /home/bylaska/SNWC/tntjob_50084/C.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for H
Generated formatted_filename: /home/bylaska/SNWC/tntjob_50084/H.vpp
random planewave guess, initial psi:pspw-pbe-C1H4-50084.movecs
- spin, nalpha, nbeta: 1 4 0
input psi filename:/home/bylaska/SNWC/tntjob_50084/pspw-pbe-C1H4-50084.movecs
Warning - Gram-Schmidt being performed on psi: 4.0000000000000000 2.8807162642925213 4.0000000000000044 1.1192837357074787
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 = 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
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 : 1 H : 4
number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space)
number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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 ficticious 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 Wed May 4 07:47:58 2016 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.7159446995E+01 -0.41676E+00 0.96357E+00
- 10 steepest descent iterations performed
20 -0.8049577588E+01 -0.22284E-02 0.32404E-01
30 -0.8052147251E+01 -0.42435E-05 0.59160E-04
40 -0.8052151900E+01 -0.98729E-07 0.74721E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed May 4 07:48:08 2016 <<<
== Summary Of Results ==
number of electrons: spin up= 4.00000 down= 4.00000 (real space)
total energy : -0.8052151900E+01 ( -0.16104E+01/ion)
total orbital energy: -0.3348099547E+01 ( -0.83702E+00/electron)
hartree energy : 0.1144792876E+02 ( 0.28620E+01/electron)
exc-corr energy : -0.3184245391E+01 ( -0.79606E+00/electron)
ion-ion energy : 0.5805953413E+01 ( 0.11612E+01/ion)
kinetic (planewave) : 0.6207425986E+01 ( 0.15519E+01/electron)
V_local (planewave) : -0.2763818475E+02 ( -0.69095E+01/electron)
V_nl (planewave) : -0.6910299210E+00 ( -0.17276E+00/electron)
V_Coul (planewave) : 0.2289585753E+02 ( 0.57240E+01/electron)
V_xc. (planewave) : -0.4122168388E+01 ( -0.10305E+01/electron)
Virial Coefficient : -0.1539370031E+01
orbital energies:
-0.3468613E+00 ( -9.439eV)
-0.3475667E+00 ( -9.458eV)
-0.3476127E+00 ( -9.459eV)
-0.6320091E+00 ( -17.198eV)
Total PSPW energy : -0.8052151900E+01
=== 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 )
crystal ( -0.1238, 0.0206, 0.0224 )
== Crystal Dipole ==
mu = ( -0.9900, 0.1649, 0.1796 ) au
|mu| = 1.0196 au, 2.5914 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0002, 0.0001, 0.0001 ) au
|mu| = 0.0003 au, 0.0006 Debye
output psi filename:/home/bylaska/SNWC/tntjob_50084/pspw-pbe-C1H4-50084.movecs
== Timing ==
cputime in seconds
prologue : 0.455267E+01
main loop : 0.103492E+02
epilogue : 0.184469E-01
total : 0.149203E+02
cputime/step: 0.958257E-01 ( 108 evalulations, 36 linesearches)
Time spent doing total step percent
total time : 0.149218E+02 0.138165E+00 100.0 %
i/o time : 0.423533E+01 0.392160E-01 28.4 %
FFTs : 0.286597E+01 0.265368E-01 19.2 %
dot products : 0.108722E+00 0.100668E-02 0.7 %
geodesic : 0.418958E+00 0.387924E-02 2.8 %
ffm_dgemm : 0.361715E-01 0.334922E-03 0.2 %
fmf_dgemm : 0.379221E+00 0.351131E-02 2.5 %
m_diagonalize : 0.175855E-02 0.162828E-04 0.0 %
exchange correlation : 0.593336E+01 0.549385E-01 39.8 %
local pseudopotentials : 0.131583E-02 0.121836E-04 0.0 %
non-local pseudopotentials : 0.288009E+00 0.266675E-02 1.9 %
hartree potentials : 0.368571E-01 0.341270E-03 0.2 %
ion-ion interaction : 0.515699E-02 0.477499E-04 0.0 %
structure factors : 0.643447E-01 0.595785E-03 0.4 %
phase factors : 0.188341E-04 0.174390E-06 0.0 %
masking and packing : 0.349584E+00 0.323689E-02 2.3 %
queue fft : 0.236313E+01 0.218809E-01 15.8 %
queue fft (serial) : 0.112452E+01 0.104123E-01 7.5 %
queue fft (message passing): 0.115385E+01 0.106838E-01 7.7 %
>>> JOB COMPLETED AT Wed May 4 07:48:08 2016 <<<
****************************************************
* *
* 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 Wed May 4 07:48:08 2016 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/SNWC/tntjob_50084/C.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/SNWC/tntjob_50084/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-pbe-C1H4-50084.movecs
new_filename: pspw-pbe-C1H4-50084.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
input psi filename:/home/bylaska/SNWC/tntjob_50084/pspw-pbe-C1H4-50084.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 = 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
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 : 1 H : 4
number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space)
number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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 ficticious 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 Wed May 4 07:48:21 2016 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.8088507344E+01 -0.35490E-05 0.89697E-03
20 -0.8088511905E+01 -0.80583E-07 0.67758E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed May 4 07:48:34 2016 <<<
== Summary Of Results ==
number of electrons: spin up= 4.00000 down= 4.00000 (real space)
total energy : -0.8088511905E+01 ( -0.16177E+01/ion)
total orbital energy: -0.3337454037E+01 ( -0.83436E+00/electron)
hartree energy : 0.1149648714E+02 ( 0.28741E+01/electron)
exc-corr energy : -0.3191011256E+01 ( -0.79775E+00/electron)
ion-ion energy : 0.5805953413E+01 ( 0.11612E+01/ion)
kinetic (planewave) : 0.6317945763E+01 ( 0.15795E+01/electron)
V_local (planewave) : -0.2776166547E+02 ( -0.69404E+01/electron)
V_nl (planewave) : -0.7562214929E+00 ( -0.18906E+00/electron)
V_Coul (planewave) : 0.2299297429E+02 ( 0.57482E+01/electron)
V_xc. (planewave) : -0.4130487119E+01 ( -0.10326E+01/electron)
Virial Coefficient : -0.1528249871E+01
orbital energies:
-0.3473323E+00 ( -9.451eV)
-0.3473351E+00 ( -9.452eV)
-0.3473417E+00 ( -9.452eV)
-0.6267179E+00 ( -17.054eV)
Total PSPW energy : -0.8088511905E+01
=== 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 )
crystal ( -0.1238, 0.0206, 0.0224 )
== Crystal Dipole ==
mu = ( -0.9902, 0.1649, 0.1795 ) au
|mu| = 1.0198 au, 2.5918 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, 0.0001, 0.0000 ) au
|mu| = 0.0001 au, 0.0002 Debye
output psi filename:/home/bylaska/SNWC/tntjob_50084/pspw-pbe-C1H4-50084.movecs
== Timing ==
cputime in seconds
prologue : 0.129629E+02
main loop : 0.123209E+02
epilogue : 0.459559E-01
total : 0.253298E+02
cputime/step: 0.324234E+00 ( 38 evalulations, 17 linesearches)
Time spent doing total step percent
total time : 0.253313E+02 0.666613E+00 100.0 %
i/o time : 0.118655E+02 0.312249E+00 46.8 %
FFTs : 0.382915E+01 0.100767E+00 15.1 %
dot products : 0.128562E+00 0.338320E-02 0.5 %
geodesic : 0.530862E+00 0.139701E-01 2.1 %
ffm_dgemm : 0.344496E-01 0.906569E-03 0.1 %
fmf_dgemm : 0.494043E+00 0.130011E-01 2.0 %
m_diagonalize : 0.833259E-03 0.219279E-04 0.0 %
exchange correlation : 0.691006E+01 0.181844E+00 27.3 %
local pseudopotentials : 0.552511E-02 0.145398E-03 0.0 %
non-local pseudopotentials : 0.331901E+00 0.873425E-02 1.3 %
hartree potentials : 0.362897E-01 0.954992E-03 0.1 %
ion-ion interaction : 0.779867E-02 0.205228E-03 0.0 %
structure factors : 0.701505E-01 0.184607E-02 0.3 %
phase factors : 0.228882E-04 0.602321E-06 0.0 %
masking and packing : 0.418179E+00 0.110047E-01 1.7 %
queue fft : 0.278128E+01 0.731917E-01 11.0 %
queue fft (serial) : 0.125051E+01 0.329082E-01 4.9 %
queue fft (message passing): 0.142625E+01 0.375329E-01 5.6 %
>>> JOB COMPLETED AT Wed May 4 07:48:34 2016 <<<
****************************************************
* *
* 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 Wed May 4 07:48:34 2016 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/SNWC/tntjob_50084/C.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/SNWC/tntjob_50084/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-pbe-C1H4-50084.movecs
new_filename: pspw-pbe-C1H4-50084.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
input psi filename:/home/bylaska/SNWC/tntjob_50084/pspw-pbe-C1H4-50084.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 = 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
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 : 1 H : 4
number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space)
number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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 ficticious 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 Wed May 4 07:48:58 2016 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.8095580644E+01 -0.11246E-06 0.10058E-03
20 -0.8095580724E+01 -0.80594E-07 0.13666E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed May 4 07:49:16 2016 <<<
== Summary Of Results ==
number of electrons: spin up= 4.00000 down= 4.00000 (real space)
total energy : -0.8095580724E+01 ( -0.16191E+01/ion)
total orbital energy: -0.3338120558E+01 ( -0.83453E+00/electron)
hartree energy : 0.1150336928E+02 ( 0.28758E+01/electron)
exc-corr energy : -0.3193364606E+01 ( -0.79834E+00/electron)
ion-ion energy : 0.5805953413E+01 ( 0.11612E+01/ion)
kinetic (planewave) : 0.6335623094E+01 ( 0.15839E+01/electron)
V_local (planewave) : -0.2777931696E+02 ( -0.69448E+01/electron)
V_nl (planewave) : -0.7678449364E+00 ( -0.19196E+00/electron)
V_Coul (planewave) : 0.2300673855E+02 ( 0.57517E+01/electron)
V_xc. (planewave) : -0.4133320304E+01 ( -0.10333E+01/electron)
Virial Coefficient : -0.1526881178E+01
orbital energies:
-0.3476163E+00 ( -9.459eV)
-0.3476176E+00 ( -9.459eV)
-0.3476231E+00 ( -9.459eV)
-0.6262033E+00 ( -17.040eV)
Total PSPW energy : -0.8095580724E+01
=== 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 )
crystal ( -0.1238, 0.0206, 0.0224 )
== Crystal Dipole ==
mu = ( -0.9902, 0.1649, 0.1795 ) au
|mu| = 1.0198 au, 2.5918 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, 0.0000, 0.0000 ) au
|mu| = 0.0001 au, 0.0001 Debye
output psi filename:/home/bylaska/SNWC/tntjob_50084/pspw-pbe-C1H4-50084.movecs
== Timing ==
cputime in seconds
prologue : 0.246578E+02
main loop : 0.177877E+02
epilogue : 0.835710E-01
total : 0.425290E+02
cputime/step: 0.658803E+00 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.425305E+02 0.157520E+01 100.0 %
i/o time : 0.233638E+02 0.865327E+00 54.9 %
FFTs : 0.576302E+01 0.213445E+00 13.6 %
dot products : 0.197852E+00 0.732784E-02 0.5 %
geodesic : 0.672333E+00 0.249012E-01 1.6 %
ffm_dgemm : 0.336418E-01 0.124599E-02 0.1 %
fmf_dgemm : 0.643796E+00 0.238443E-01 1.5 %
m_diagonalize : 0.552646E-03 0.204684E-04 0.0 %
exchange correlation : 0.993410E+01 0.367930E+00 23.4 %
local pseudopotentials : 0.120549E-01 0.446479E-03 0.0 %
non-local pseudopotentials : 0.539342E+00 0.199756E-01 1.3 %
hartree potentials : 0.457242E-01 0.169349E-02 0.1 %
ion-ion interaction : 0.185127E-01 0.685657E-03 0.0 %
structure factors : 0.112750E+00 0.417593E-02 0.3 %
phase factors : 0.257492E-04 0.953674E-06 0.0 %
masking and packing : 0.701084E+00 0.259661E-01 1.6 %
queue fft : 0.407747E+01 0.151018E+00 9.6 %
queue fft (serial) : 0.185636E+01 0.687540E-01 4.4 %
queue fft (message passing): 0.208387E+01 0.771805E-01 4.9 %
>>> JOB COMPLETED AT Wed May 4 07:49:16 2016 <<<
****************************************************
* *
* 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 Wed May 4 07:49:16 2016 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/SNWC/tntjob_50084/C.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/SNWC/tntjob_50084/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-pbe-C1H4-50084.movecs
new_filename: pspw-pbe-C1H4-50084.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
input psi filename:/home/bylaska/SNWC/tntjob_50084/pspw-pbe-C1H4-50084.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 = 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
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 : 1 H : 4
number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space)
number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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 ficticious 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 Wed May 4 07:49:50 2016 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.8096443005E+01 -0.22191E-07 0.57805E-05
20 -0.8096443019E+01 -0.13709E-07 0.97282E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed May 4 07:50:13 2016 <<<
== Summary Of Results ==
number of electrons: spin up= 4.00000 down= 4.00000 (real space)
total energy : -0.8096443019E+01 ( -0.16193E+01/ion)
total orbital energy: -0.3337820346E+01 ( -0.83446E+00/electron)
hartree energy : 0.1150459640E+02 ( 0.28761E+01/electron)
exc-corr energy : -0.3193719876E+01 ( -0.79843E+00/electron)
ion-ion energy : 0.5805953413E+01 ( 0.11612E+01/ion)
kinetic (planewave) : 0.6338674864E+01 ( 0.15847E+01/electron)
V_local (planewave) : -0.2778228469E+02 ( -0.69456E+01/electron)
V_nl (planewave) : -0.7696631259E+00 ( -0.19242E+00/electron)
V_Coul (planewave) : 0.2300919280E+02 ( 0.57523E+01/electron)
V_xc. (planewave) : -0.4133740193E+01 ( -0.10334E+01/electron)
Virial Coefficient : -0.1526580148E+01
orbital energies:
-0.3476134E+00 ( -9.459eV)
-0.3476140E+00 ( -9.459eV)
-0.3476189E+00 ( -9.459eV)
-0.6260639E+00 ( -17.036eV)
Total PSPW energy : -0.8096443019E+01
=== 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 )
crystal ( -0.1238, 0.0206, 0.0224 )
== Crystal Dipole ==
mu = ( -0.9902, 0.1649, 0.1795 ) au
|mu| = 1.0198 au, 2.5918 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, 0.0000, 0.0000 ) au
|mu| = 0.0000 au, 0.0001 Debye
output psi filename:/home/bylaska/SNWC/tntjob_50084/pspw-pbe-C1H4-50084.movecs
== Timing ==
cputime in seconds
prologue : 0.335445E+02
main loop : 0.235811E+02
epilogue : 0.110012E+00
total : 0.572356E+02
cputime/step: 0.873373E+00 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.572371E+02 0.211989E+01 100.0 %
i/o time : 0.321068E+02 0.118914E+01 56.1 %
FFTs : 0.709078E+01 0.262621E+00 12.4 %
dot products : 0.322519E+00 0.119452E-01 0.6 %
geodesic : 0.105680E+01 0.391408E-01 1.8 %
ffm_dgemm : 0.550154E-01 0.203761E-02 0.1 %
fmf_dgemm : 0.101468E+01 0.375808E-01 1.8 %
m_diagonalize : 0.596037E-03 0.220755E-04 0.0 %
exchange correlation : 0.129050E+02 0.477961E+00 22.5 %
local pseudopotentials : 0.180831E-01 0.669744E-03 0.0 %
non-local pseudopotentials : 0.857564E+00 0.317616E-01 1.5 %
hartree potentials : 0.702751E-01 0.260278E-02 0.1 %
ion-ion interaction : 0.272350E-01 0.100870E-02 0.0 %
structure factors : 0.155590E+00 0.576258E-02 0.3 %
phase factors : 0.269413E-04 0.997826E-06 0.0 %
masking and packing : 0.100610E+01 0.372630E-01 1.8 %
queue fft : 0.528979E+01 0.195918E+00 9.2 %
queue fft (serial) : 0.226429E+01 0.838627E-01 4.0 %
queue fft (message passing): 0.282963E+01 0.104801E+00 4.9 %
>>> JOB COMPLETED AT Wed May 4 07:50:13 2016 <<<
Task times cpu: 139.6s wall: 140.0s
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 Wed May 4 07:50:13 2016 <<<
================ input data ========================
input psi filename:/home/bylaska/SNWC/tntjob_50084/pspw-pbe-C1H4-50084.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 = 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
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 : 1 H : 4
number of electrons: spin up= 4 ( 4 per task) down= 4 ( 4 per task) (Fourier space)
number of orbitals : spin up= 4 ( 4 per task) down= 4 ( 4 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 ficticious 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 Wed May 4 07:50:15 2016 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.8096443025E+01 -0.56724E-08 0.17508E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed May 4 07:50:19 2016 <<<
== Summary Of Results ==
number of electrons: spin up= 4.00000 down= 4.00000 (real space)
total energy : -0.8096443025E+01 ( -0.16193E+01/ion)
total orbital energy: -0.3337828832E+01 ( -0.83446E+00/electron)
hartree energy : 0.1150458764E+02 ( 0.28761E+01/electron)
exc-corr energy : -0.3193718970E+01 ( -0.79843E+00/electron)
ion-ion energy : 0.5805953413E+01 ( 0.11612E+01/ion)
kinetic (planewave) : 0.6338664885E+01 ( 0.15847E+01/electron)
V_local (planewave) : -0.2778226633E+02 ( -0.69456E+01/electron)
V_nl (planewave) : -0.7696636538E+00 ( -0.19242E+00/electron)
V_Coul (planewave) : 0.2300917527E+02 ( 0.57523E+01/electron)
V_xc. (planewave) : -0.4133739001E+01 ( -0.10334E+01/electron)
Virial Coefficient : -0.1526582315E+01
orbital energies:
-0.3476144E+00 ( -9.459eV)
-0.3476150E+00 ( -9.459eV)
-0.3476199E+00 ( -9.459eV)
-0.6260652E+00 ( -17.036eV)
== Virtual Orbital Calculation ==
random planewave guess, initial psi:pspw-pbe-C1H4-50084.emovecs
- spin, nalpha, nbeta: 1 8 0
input epsi filename:/home/bylaska/SNWC/tntjob_50084/pspw-pbe-C1H4-50084.emovecs
orbital 1 current e=-0.146E-01 (error=0.963E-07) iterations 72( 33 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e= 0.206E-01 (error=0.635E-06) iterations 121( 71 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e= 0.205E-01 (error=0.908E-07) iterations 74( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.274E-01 (error=0.969E-07) iterations 113( 52 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.275E-01 (error=0.387E-04) iterations 121( 119 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.274E-01 (error=0.965E-07) iterations 81( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.279E-01 (error=0.496E-04) iterations 121( 97 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.274E-01 (error=0.883E-07) iterations 77( 3 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.380E-01 (error=0.127E-05) iterations 121( 44 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.376E-01 (error=0.360E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.375E-01 (error=0.277E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.375E-01 (error=0.982E-07) iterations 12( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.419E-01 (error=0.788E-04) iterations 121( 66 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.382E-01 (error=0.239E-05) iterations 121( 49 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.382E-01 (error=0.948E-07) iterations 76( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.387E-01 (error=0.445E-05) iterations 121( 100 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.386E-01 (error=0.881E-07) iterations 96( 1 preconditioned, Ep,Sp= 20.0 200.0)
virtual orbital energies:
0.3857583E-01 ( 1.050eV)
0.3817595E-01 ( 1.039eV)
0.3749147E-01 ( 1.020eV)
0.2743616E-01 ( 0.747eV)
0.2742886E-01 ( 0.746eV)
0.2742544E-01 ( 0.746eV)
0.2053187E-01 ( 0.559eV)
-0.1458920E-01 ( -0.397eV)
output epsi filename:/home/bylaska/SNWC/tntjob_50084/pspw-pbe-C1H4-50084.emovecs
Total PSPW energy : -0.8096443025E+01
=== 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 )
crystal ( -0.1238, 0.0206, 0.0224 )
== Crystal Dipole ==
mu = ( -0.9902, 0.1649, 0.1795 ) au
|mu| = 1.0198 au, 2.5918 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, 0.0000, 0.0000 ) au
|mu| = 0.0000 au, 0.0001 Debye
output psi filename:/home/bylaska/SNWC/tntjob_50084/pspw-pbe-C1H4-50084.movecs
== Timing ==
cputime in seconds
prologue : 0.159197E+01
main loop : 0.265757E+03
epilogue : 0.110897E+00
total : 0.267460E+03
cputime/step: 0.531515E+02 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.267462E+03 0.534923E+02 100.0 %
i/o time : 0.606042E+00 0.121208E+00 0.2 %
FFTs : 0.145693E+03 0.291386E+02 54.5 %
dot products : 0.126088E+02 0.252176E+01 4.7 %
geodesic : 0.952830E-01 0.190566E-01 0.0 %
ffm_dgemm : 0.552702E-02 0.110540E-02 0.0 %
fmf_dgemm : 0.970335E-01 0.194067E-01 0.0 %
m_diagonalize : 0.951270E-04 0.190254E-04 0.0 %
exchange correlation : 0.286992E+01 0.573984E+00 1.1 %
local pseudopotentials : 0.180051E-01 0.360103E-02 0.0 %
non-local pseudopotentials : 0.695606E+02 0.139121E+02 26.0 %
hartree potentials : 0.167809E-01 0.335617E-02 0.0 %
ion-ion interaction : 0.135939E-01 0.271878E-02 0.0 %
structure factors : 0.178306E+02 0.356612E+01 6.7 %
phase factors : 0.281324E-04 0.562648E-05 0.0 %
masking and packing : 0.185330E+02 0.370660E+01 6.9 %
queue fft : 0.979378E+00 0.195876E+00 0.4 %
queue fft (serial) : 0.419332E+00 0.838664E-01 0.2 %
queue fft (message passing): 0.524216E+00 0.104843E+00 0.2 %
>>> JOB COMPLETED AT Wed May 4 07:54:41 2016 <<<
Task times cpu: 267.3s wall: 267.5s
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 Wed May 4 07:54:42 2016 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/SNWC/tntjob_50084/pspw-pbe-C1H4-50084.movecs
number of processors used: 2
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = periodic (version3)
number of electrons: spin up= 4 spin down= 4 ( 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)
maxsum= 0.16154845980239674 171311 0.16154845980239674
maxsum= 0.16127686016389808 340626 0.16127686016389808
ms,n,taskid_i,k= 1 1 0 171311
ms,n,taskid_i,k= 1 1 0 171311
x,y,z= 9.690 9.310 18.240
x,y,z= -0.190 0.190 -0.760
maxsum= 0.16106158037337648 340626 0.16106158037337648
maxsum= 0.16067489341553395 506582 0.16067489341553395
ms,n,taskid_i,k= 1 2 1 340626
ms,n,taskid_i,k= 1 2 1 340626
x,y,z= -0.190 -0.760 0.190
x,y,z= -10.070 8.360 -0.570
maxsum= 0.15998074045406710 340733 0.15998074045406710
maxsum= 0.16066705439281989 506582 0.16066705439281989
ms,n,taskid_i,k= 1 3 0 506582
ms,n,taskid_i,k= 1 3 0 506582
x,y,z= 8.360 -9.690 -0.950
x,y,z= -0.380 0.570 0.570
maxsum= 0.15954361243005574 340733 0.15954361243005574
maxsum= 6.8383085437191432E-002 171109 6.8383085437191432E-002
ms,n,taskid_i,k= 1 4 1 340733
ms,n,taskid_i,k= 1 4 1 340733
x,y,z= 0.760 0.000 0.000
x,y,z= -8.930 9.310 -0.380
writing orbital 1 to filename: homo-restricted.cube
-----------------
cputime in seconds
total : 2.8270769119262695
>>> JOB COMPLETED AT Wed May 4 07:54:45 2016 <<<
Task times cpu: 2.8s wall: 3.7s
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 Wed May 4 07:54:45 2016 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/SNWC/tntjob_50084/pspw-pbe-C1H4-50084.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)
maxsum= 1.3520556891797710E-002 3416 1.3520556891797710E-002
maxsum= 1.3626559216874690E-002 506685 1.3626559216874690E-002
ms,n,taskid_i,k= 1 1 0 506685
ms,n,taskid_i,k= 1 1 0 506685
x,y,z= 8.740 -9.500 -0.760
x,y,z= -0.190 0.570 0.380
maxsum= 1.3100504947877996E-002 340729 1.3100504947877996E-002
maxsum= 1.2957298540050290E-002 170699 1.2957298540050290E-002
ms,n,taskid_i,k= 1 2 1 340729
ms,n,taskid_i,k= 1 2 1 340729
x,y,z= 0.000 -0.760 0.000
x,y,z= -9.690 8.550 -0.380
maxsum= 1.0823306007366520E-002 341142 1.0823306007366520E-002
maxsum= 1.1041868776306604E-002 171311 1.1041868776306604E-002
ms,n,taskid_i,k= 1 3 0 171311
ms,n,taskid_i,k= 1 3 0 171311
x,y,z= 9.690 9.310 18.240
x,y,z= -0.190 0.190 -0.760
maxsum= 9.8616617954464525E-003 340733 9.8616617954464525E-003
maxsum= 4.8746710423374614E-003 171109 4.8746710423374614E-003
ms,n,taskid_i,k= 1 4 1 340733
ms,n,taskid_i,k= 1 4 1 340733
x,y,z= 0.760 0.000 0.000
x,y,z= -8.930 9.310 -0.380
maxsum= 5.9642664229261509E-004 253520 5.9642664229261509E-004
maxsum= 7.0361987079669555E-004 504847 7.0361987079669555E-004
ms,n,taskid_i,k= 1 5 0 504847
x,y,z= -0.950 1.520 1.330
ms,n,taskid_i,k= 1 5 0 504847
x,y,z= 7.030 -9.500 -1.710
maxsum= 4.9088554664392396E-004 254438 4.9088554664392396E-004
maxsum= 4.8869090863887330E-004 254948 4.8869090863887330E-004
ms,n,taskid_i,k= 1 6 1 254438
ms,n,taskid_i,k= 1 6 1 254438
x,y,z= 8.740 0.000 9.120
x,y,z= -9.500 -0.760 -9.880
maxsum= 4.7150253667136560E-004 99 4.7150253667136560E-004
maxsum= 4.7141983406798996E-004 509998 4.7141983406798996E-004
ms,n,taskid_i,k= 1 7 1 99
ms,n,taskid_i,k= 1 7 1 99
x,y,z= 9.120 9.120 0.000
x,y,z= -0.380 -0.380 -19.000
maxsum= 2.6276378210066191E-004 139010 2.6276378210066191E-004
maxsum= 2.5917857879099039E-004 35511 2.5917857879099039E-004
ms,n,taskid_i,k= 1 8 1 139010
ms,n,taskid_i,k= 1 8 1 139010
x,y,z= 13.300 13.490 13.490
x,y,z= 3.990 3.800 -5.510
writing orbital 1 to filename: lumo-restricted.cube
-----------------
cputime in seconds
total : 3.1342051029205322
>>> JOB COMPLETED AT Wed May 4 07:54:48 2016 <<<
Task times cpu: 3.1s 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 272 15
current total bytes 0 0
maximum total bytes 352120264 48209192
maximum total K-bytes 352121 48210
maximum total M-bytes 353 49
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 412.8s wall: 414.4s