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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h09 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v4_t32-t33-t34/t32.abi
- output file -> t32.abo
- root for input files -> t32i
- root for output files -> t32o
Symmetries : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 60 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 2
occopt = 7 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 1
mpw = 2728 nfft = 96000 nkpt = 1
================================================================================
P This job should need less than 31.644 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.210 Mbytes ; DEN or POT disk file : 0.734 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 8.0000000000E+00 8.0000000000E+00 1.1000000000E+01 Bohr
amu 1.59994000E+01 2.43050000E+01
diemac 2.00000000E+00
ecut 3.00000000E+01 Hartree
- fftalg 512
istwfk 2
kptopt 0
P mkmem 1
natom 2
nband 5
ngfft 40 40 60
nkpt 1
nstep 23
nsym 8
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000
occopt 7
spgroup 99
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
toldfe 1.00000000E-16 Hartree
typat 1 2
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.9156214951E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.6200000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.2909090909E-01
znucl 8.00000 12.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2728, }
cutoff_energies: {ecut: 30.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.0000000 0.0000000 0.0000000 G(1)= 0.1250000 0.0000000 0.0000000
R(2)= 0.0000000 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000
R(3)= 0.0000000 0.0000000 11.0000000 G(3)= 0.0000000 0.0000000 0.0909091
Unit cell volume ucvol= 7.0400000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 60
ecut(hartree)= 30.000 => boxcut(ratio)= 2.02789
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/8o.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/8o.pspnc
- Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
- 8.00000 6.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.56990156784787 3.95561236318184 0.63894027514378 rchrg,fchrg,qchrg
pspatm : epsatm= 1.57752239
--- l ekb(1:nproj) -->
0 5.670783
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/12mg.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/12mg.pspnc
- Troullier-Martins psp for element Mg Thu Oct 27 17:30:49 EDT 1994
- 12.00000 2.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 3.352 8.820 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.127 1.670 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.54196289048337 0.05499530377757 0.78827945413088 rchrg,fchrg,qchrg
pspatm : epsatm= -1.54393848
--- l ekb(1:nproj) -->
0 1.755924
1 0.853613
pspatm: atomic psp has been read and splines computed
2.68671335E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 5455.000 5455.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 23, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -17.341189428232 -1.734E+01 3.030E-02 5.342E+02
ETOT 2 -16.709507135056 6.317E-01 4.666E-04 4.523E+03
ETOT 3 -17.292134431686 -5.826E-01 8.043E-04 1.562E+03
ETOT 4 -17.305545532954 -1.341E-02 8.934E-06 1.319E+03
ETOT 5 -17.347697924014 -4.215E-02 3.354E-04 1.020E+03
ETOT 6 -17.506822697713 -1.591E-01 6.025E-05 1.832E+02
ETOT 7 -17.528402220534 -2.158E-02 3.207E-05 1.138E+02
ETOT 8 -17.492258376253 3.614E-02 2.507E-06 3.147E+02
ETOT 9 -17.404588747833 8.767E-02 1.823E-05 7.809E+02
ETOT 10 -17.368136610646 3.645E-02 8.822E-06 9.873E+02
ETOT 11 -17.397552176338 -2.942E-02 7.735E-06 8.873E+02
ETOT 12 -17.429151305082 -3.160E-02 3.882E-06 6.488E+02
ETOT 13 -17.498114675682 -6.896E-02 5.922E-06 2.815E+02
ETOT 14 -17.482772487960 1.534E-02 1.605E-05 3.375E+02
ETOT 15 -17.360853843581 1.219E-01 4.046E-06 1.064E+03
ETOT 16 -17.368315226791 -7.461E-03 6.960E-08 1.022E+03
ETOT 17 -17.317063883829 5.125E-02 1.777E-06 1.359E+03
ETOT 18 -17.504909547204 -1.878E-01 2.032E-05 2.258E+02
ETOT 19 -17.533533962313 -2.862E-02 5.369E-07 6.554E+01
ETOT 20 -17.545705502044 -1.217E-02 5.654E-07 1.406E+00
ETOT 21 -17.545366590200 3.389E-04 1.110E-08 2.465E+00
ETOT 22 -17.531688359149 1.368E-02 9.814E-07 7.267E+01
ETOT 23 -17.533169328367 -1.481E-03 2.438E-09 6.454E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.32565238E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.32565238E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.26330214E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 23 was not enough SCF cycles to converge;
maximum energy difference= 1.481E-03 exceeds toldfe= 1.000E-16
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 11.0000000, ]
lattice_lengths: [ 8.00000, 8.00000, 11.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.0400000E+02
convergence: {deltae: -1.481E-03, res2: 6.454E+01, residm: 2.438E-09, diffor: null, }
etotal : -1.75331693E+01
entropy : 0.00000000E+00
fermie : -1.32824039E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.32565238E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.32565238E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.26330214E-04, ]
pressure_GPa: -8.7426E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ 0.0000E+00, 0.0000E+00, 3.2909E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 3.20519984E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, -3.20519984E-02, ]
force_length_stats: {min: 3.20519984E-02, max: 3.20519984E-02, mean: 3.20519984E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 5.52980285
2 2.00000 0.35147860
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.479E-10; max= 24.377E-10
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.329090909091
rms dE/dt= 2.0367E-01; max dE/dt= 3.6451E-01; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -0.340631187567
2 0.000000000000 0.000000000000 0.364512777723
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 1.91562149509580
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.03205199842227
2 -0.00000000000000 -0.00000000000000 -0.03205199842227
frms,max,avg= 1.8505230E-02 3.2051998E-02 0.000E+00 0.000E+00 -1.086E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 1.64817988830690
2 -0.00000000000000 -0.00000000000000 -1.64817988830690
frms,max,avg= 9.5157710E-01 1.6481799E+00 0.000E+00 0.000E+00 -5.582E-02 e/A
length scales= 8.000000000000 8.000000000000 11.000000000000 bohr
= 4.233417668720 4.233417668720 5.820949294490 angstroms
prteigrs : about to open file t32o_EIG
Fermi (or HOMO) energy (hartree) = -0.13282 Average Vxc (hartree)= -0.19249
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.67476 -0.18517 -0.13731 -0.13731 -0.13328
occupation numbers for kpt# 1
2.00000 2.00000 1.47435 1.47435 1.05131
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.05880786800533E+01
hartree : 8.57695485308470E+00
xc : -4.56415985575110E+00
Ewald energy : -6.38241919960860E+00
psp_core : 3.81635418949742E-04
local_psp : -2.81220085903022E+01
non_local_psp : 2.38485889560216E+00
internal : -1.75183135815028E+01
'-kT*entropy' : -1.48557468638617E-02
total_energy : -1.75331693283667E+01
total_energy_eV : -4.77101800876565E+02
band_energy : -2.26487374222029E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.32565238E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.32565238E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.26330214E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.7426E+00 GPa]
- sigma(1 1)= 9.78440546E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.78440546E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.65886368E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 8.0000000000E+00 8.0000000000E+00 1.1000000000E+01 Bohr
amu 1.59994000E+01 2.43050000E+01
diemac 2.00000000E+00
ecut 3.00000000E+01 Hartree
etotal -1.7533169328E+01
fcart -0.0000000000E+00 -0.0000000000E+00 3.2051998422E-02
-0.0000000000E+00 -0.0000000000E+00 -3.2051998422E-02
- fftalg 512
istwfk 2
kptopt 0
P mkmem 1
natom 2
nband 5
ngfft 40 40 60
nkpt 1
nstep 23
nsym 8
ntypat 2
occ 2.000000 2.000000 1.474347 1.474347 1.051306
occopt 7
spgroup 99
strten 3.3256523788E-04 3.3256523788E-04 2.2633021447E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
toldfe 1.00000000E-16 Hartree
typat 1 2
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.9156214951E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.6200000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.2909090909E-01
znucl 8.00000 12.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 1.5 wall= 1.5
================================================================================
Calculation completed.
.Delivered 18 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.5 wall= 1.5
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