scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/tutoparal/Refs/tmbt_4_MPI64.abo

701 lines
39 KiB
Plaintext
Raw Permalink Blame History

.Version 9.3.3 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel15.0 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 : Wed 23 Dec 2020.
- ( at 15h56 )
- input file -> tmbt_4.abi
- output file -> tmbt_4.abo
- root for input files -> tmbt_4i
- root for output files -> tmbt_4o
Symmetries : space group P3_2 2 1 (#154); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 60 mpssoang = 3 mqgrid = 3001
natom = 9 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 50 mffmem = 1 mkmem = 1
mpw = 7899 nfft = 174960 nkpt = 9
================================================================================
P This job should need less than 58.993 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 54.240 Mbytes ; DEN or POT disk file : 1.337 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 9.2843000799E+00 9.2843000799E+00 1.0213270550E+01 Bohr
amu 2.80855000E+01 1.59994000E+01
bdgw 24 25 24 25 24 25 24 25
24 25
ecut 3.60000000E+01 Hartree
ecuteps 8.00000000E+00 Hartree
ecutsigx 2.00000000E+01 Hartree
ecutwfn 3.60000000E+01 Hartree
- fftalg 512
gw_icutcoul 3
irdscr 1
irdwfk 1
istwfk 1 0 1 0 0 0 0 0 0
ixc -1012
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.33333333E-01
2.50000000E-01 0.00000000E+00 3.33333333E-01
5.00000000E-01 0.00000000E+00 3.33333333E-01
-2.50000000E-01 0.00000000E+00 3.33333333E-01
2.50000000E-01 2.50000000E-01 3.33333333E-01
kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.33333333E-01
kptrlatt 4 0 0 0 4 0 0 0 3
kptrlen 3.06398116E+01
P mkmem 1
natom 9
nband 50
ngfft 54 54 60
nkpt 9
nkptgw 5
npweps 811
npwsigx 3273
npwwfn 7899
nstep 200
nsym 6
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optdriver 4
rprim 5.0000000000E-01 -8.6602540378E-01 0.0000000000E+00
5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spgroup 154
symrel 1 0 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
timopt -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333
0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333
typat 1 1 1 2 2 2 2 2 2
wtk 0.02083 0.12500 0.06250 0.12500 0.04167 0.12500
0.12500 0.12500 0.25000
xangst 1.1422818000E+00 -1.9784901142E+00 0.0000000000E+00
1.1422818000E+00 1.9784901142E+00 3.6030866667E+00
-2.2845636000E+00 0.0000000000E+00 1.8015433333E+00
1.6876292400E+00 -6.0843889532E-01 6.4855560000E-01
-1.3707381600E+00 -1.1573103463E+00 2.4500989333E+00
-3.1689108000E-01 1.7657492417E+00 4.2516422667E+00
-3.1689108000E-01 -1.7657492417E+00 -6.4855560000E-01
1.6876292400E+00 6.0843889532E-01 2.9545310667E+00
-1.3707381600E+00 1.1573103463E+00 1.1529877333E+00
xcart 2.1585997686E+00 -3.7388044724E+00 0.0000000000E+00
2.1585997686E+00 3.7388044724E+00 6.8088470331E+00
-4.3171995372E+00 0.0000000000E+00 3.4044235165E+00
3.1891570774E+00 -1.1497828807E+00 1.2255924659E+00
-2.5903197223E+00 -2.1869996053E+00 4.6300159825E+00
-5.9883735515E-01 3.3367824861E+00 8.0344394990E+00
-5.9883735515E-01 -3.3367824861E+00 -1.2255924659E+00
3.1891570774E+00 1.1497828807E+00 5.5832545671E+00
-2.5903197223E+00 2.1869996053E+00 2.1788310506E+00
xred 4.6500000000E-01 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 4.6500000000E-01 6.6666666667E-01
-4.6500000000E-01 -4.6500000000E-01 3.3333333333E-01
4.1500000000E-01 2.7200000000E-01 1.2000000000E-01
-1.4300000000E-01 -4.1500000000E-01 4.5333333333E-01
-2.7200000000E-01 1.4300000000E-01 7.8666666667E-01
1.4300000000E-01 -2.7200000000E-01 -1.2000000000E-01
2.7200000000E-01 4.1500000000E-01 5.4666666667E-01
-4.1500000000E-01 -1.4300000000E-01 2.1333333333E-01
znucl 14.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 64, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 9, nkpt: 9, mband: 50, nsppol: 1, nspinor: 1, nspden: 1, mpw: 7899, }
cutoff_energies: {ecut: 36.0, pawecutdg: -1.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 0, }
...
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.6421500 -8.0404397 0.0000000 G(1)= 0.1077087 -0.0621857 0.0000000
R(2)= 4.6421500 8.0404397 0.0000000 G(2)= 0.1077087 0.0621857 0.0000000
R(3)= 0.0000000 0.0000000 10.2132705 G(3)= 0.0000000 0.0000000 0.0979118
Unit cell volume ucvol= 7.6241917E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/wchen/abinit/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Si.psp8
- pspatm: opening atomic psp file /home/wchen/abinit/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Si.psp8
- Si ONCVPSP-3.3.0 r_core= 1.60303 1.72197 1.91712
- 14.00000 4.00000 171102 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 6.67004110
--- l ekb(1:nproj) -->
0 5.565958 0.856966
1 2.726111 0.629828
2 -2.124804 -0.444604
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/wchen/abinit/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/O.psp8
- pspatm: opening atomic psp file /home/wchen/abinit/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/O.psp8
- O ONCVPSP-3.3.0 r_core= 1.35509 1.45563 1.35509
- 8.00000 6.00000 171101 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 1
extension_switch 1
pspatm : epsatm= 6.27558977
--- l ekb(1:nproj) -->
0 6.026028 0.816167
1 -4.798959 -1.172522
2 -1.033686
pspatm: atomic psp has been read and splines computed
2.76785577E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 9
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.02083
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.12500
5) 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.04167
6) 2.50000000E-01 0.00000000E+00 3.33333333E-01 0.12500
7) 5.00000000E-01 0.00000000E+00 3.33333333E-01 0.12500
8) -2.50000000E-01 0.00000000E+00 3.33333333E-01 0.12500
9) 2.50000000E-01 2.50000000E-01 3.33333333E-01 0.25000
Together with 6 symmetry operations and time-reversal symmetry
yields 48 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 9
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.02083
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.12500
5) 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.04167
6) 2.50000000E-01 0.00000000E+00 3.33333333E-01 0.12500
7) 5.00000000E-01 0.00000000E+00 3.33333333E-01 0.12500
8) -2.50000000E-01 0.00000000E+00 3.33333333E-01 0.12500
9) 2.50000000E-01 2.50000000E-01 3.33333333E-01 0.25000
Together with 6 symmetry operations and time-reversal symmetry
yields 48 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 40x 40x 54
total number of points = 86400
Number of electrons calculated from density = 48.0000; Expected = 48.0000
average of density, n = 0.062957
r_s = 1.5594
omega_plasma = 24.2036 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 6.1013 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 5.8317 [eV], Top of valence bands at : 0.2500 0.2500 0.0000
Bottom of conduction at : 0.0000 0.0000 0.0000
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 3273
number of plane-waves for SigmaC and W 811
number of plane-waves for wavefunctions 7899
number of bands 50
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 9
number of q-points in IBZ 9
number of symmetry operations 6
number of k-points in BZ 48
number of q-points in BZ 48
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 811
dimension of the eps^-1 matrix used 811
number of plane-waves for wavefunctions 7899
number of bands 50
number of q-points in IBZ 9
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 1, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 6.101
QP_gap : 9.386
Delta_QP_KS: 3.285
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
23 -0.157 -19.300 -24.914 4.479 0.811 -0.234 -20.220 -0.920 -1.077
24 -0.157 -19.300 -24.914 4.479 0.811 -0.234 -20.220 -0.920 -1.077
25 5.945 -11.381 -6.568 -2.110 0.875 -0.143 -9.017 2.364 8.309
...
--- !SelfEnergy_ee
iteration_state: {dtset: 1, }
kpoint : [ 0.250, 0.000, 0.000, ]
spin : 1
KS_gap : 6.827
QP_gap : 10.230
Delta_QP_KS: 3.403
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
24 -0.001 -19.606 -25.229 4.524 0.810 -0.234 -20.497 -0.891 -0.892
25 6.826 -12.073 -7.127 -2.060 0.870 -0.149 -9.561 2.512 9.338
...
--- !SelfEnergy_ee
iteration_state: {dtset: 1, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 8.105
QP_gap : 11.777
Delta_QP_KS: 3.671
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
24 0.113 -19.807 -25.429 4.548 0.810 -0.234 -20.677 -0.870 -0.757
25 8.218 -12.658 -7.222 -2.198 0.865 -0.155 -9.856 2.802 11.020
...
--- !SelfEnergy_ee
iteration_state: {dtset: 1, }
kpoint : [ 0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 7.948
QP_gap : 11.540
Delta_QP_KS: 3.591
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
24 0.113 -19.803 -25.413 4.543 0.810 -0.234 -20.668 -0.865 -0.752
25 8.061 -12.629 -7.371 -2.108 0.866 -0.155 -9.902 2.727 10.788
...
--- !SelfEnergy_ee
iteration_state: {dtset: 1, }
kpoint : [ 0.000, 0.000, 0.333, ]
spin : 1
KS_gap : 6.868
QP_gap : 10.275
Delta_QP_KS: 3.407
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
24 0.063 -19.769 -25.412 4.550 0.810 -0.235 -20.654 -0.886 -0.822
25 6.931 -12.164 -7.218 -2.047 0.870 -0.150 -9.643 2.521 9.452
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 9.2843000799E+00 9.2843000799E+00 1.0213270550E+01 Bohr
amu 2.80855000E+01 1.59994000E+01
bdgw 24 25 24 25 24 25 24 25
24 25
ecut 3.60000000E+01 Hartree
ecuteps 8.00000000E+00 Hartree
ecutsigx 2.00000000E+01 Hartree
ecutwfn 3.60000000E+01 Hartree
etotal 0.0000000000E+00
fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
gw_icutcoul 3
irdscr 1
irdwfk 1
istwfk 1 0 1 0 0 0 0 0 0
ixc -1012
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.33333333E-01
2.50000000E-01 0.00000000E+00 3.33333333E-01
5.00000000E-01 0.00000000E+00 3.33333333E-01
-2.50000000E-01 0.00000000E+00 3.33333333E-01
2.50000000E-01 2.50000000E-01 3.33333333E-01
kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.33333333E-01
kptrlatt 4 0 0 0 4 0 0 0 3
kptrlen 3.06398116E+01
P mkmem 1
natom 9
nband 50
ngfft 54 54 60
nkpt 9
nkptgw 5
npweps 811
npwsigx 3273
npwwfn 7899
nstep 200
nsym 6
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optdriver 4
rprim 5.0000000000E-01 -8.6602540378E-01 0.0000000000E+00
5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spgroup 154
strten 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
timopt -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333
0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333
typat 1 1 1 2 2 2 2 2 2
wtk 0.02083 0.12500 0.06250 0.12500 0.04167 0.12500
0.12500 0.12500 0.25000
xangst 1.1422818000E+00 -1.9784901142E+00 0.0000000000E+00
1.1422818000E+00 1.9784901142E+00 3.6030866667E+00
-2.2845636000E+00 0.0000000000E+00 1.8015433333E+00
1.6876292400E+00 -6.0843889532E-01 6.4855560000E-01
-1.3707381600E+00 -1.1573103463E+00 2.4500989333E+00
-3.1689108000E-01 1.7657492417E+00 4.2516422667E+00
-3.1689108000E-01 -1.7657492417E+00 -6.4855560000E-01
1.6876292400E+00 6.0843889532E-01 2.9545310667E+00
-1.3707381600E+00 1.1573103463E+00 1.1529877333E+00
xcart 2.1585997686E+00 -3.7388044724E+00 0.0000000000E+00
2.1585997686E+00 3.7388044724E+00 6.8088470331E+00
-4.3171995372E+00 0.0000000000E+00 3.4044235165E+00
3.1891570774E+00 -1.1497828807E+00 1.2255924659E+00
-2.5903197223E+00 -2.1869996053E+00 4.6300159825E+00
-5.9883735515E-01 3.3367824861E+00 8.0344394990E+00
-5.9883735515E-01 -3.3367824861E+00 -1.2255924659E+00
3.1891570774E+00 1.1497828807E+00 5.5832545671E+00
-2.5903197223E+00 2.1869996053E+00 2.1788310506E+00
xred 4.6500000000E-01 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 4.6500000000E-01 6.6666666667E-01
-4.6500000000E-01 -4.6500000000E-01 3.3333333333E-01
4.1500000000E-01 2.7200000000E-01 1.2000000000E-01
-1.4300000000E-01 -4.1500000000E-01 4.5333333333E-01
-2.7200000000E-01 1.4300000000E-01 7.8666666667E-01
1.4300000000E-01 -2.7200000000E-01 -1.2000000000E-01
2.7200000000E-01 4.1500000000E-01 5.4666666667E-01
-4.1500000000E-01 -1.4300000000E-01 2.1333333333E-01
znucl 14.00000 8.00000
================================================================================
Test the timer :
a combined call timab(*,1,tsec) + timab(*,2,tsec) is
- CPU time = 2.2909E-06 sec, Wall time = 2.2910E-06 sec
- Total cpu time (s,m,h): 1340.6 22.34 0.372
- Total wall clock time (s,m,h): 1776.6 29.61 0.493
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 64, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 17.8, wall_time = 28.3
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- sigma/=fourdp 17.053 1.3 26.268 1.5 1 -1.00 0.65 0.65
- pspini 0.476 0.0 0.959 0.1 1 -1.00 0.50 0.50
- ewald 0.266 0.0 0.340 0.0 1 -1.00 0.78 0.78
- timing timab 0.132 0.0 0.132 0.0 11 -1.00 1.00 1.00
- invars2 0.123 0.0 0.123 0.0 1 -1.00 1.00 1.00
- xc:pot/=fourdp 0.104 0.0 0.104 0.0 2 -1.00 1.00 1.00
- wfd_read_wfk 0.060 0.0 0.335 0.0 1 -1.00 0.18 0.18
- mkcore 0.036 0.0 0.036 0.0 1 -1.00 1.00 1.00
- abinit(2) 0.029 0.0 0.032 0.0 1 -1.00 0.91 0.91
- fourdp 0.011 0.0 0.031 0.0 5 -1.00 0.35 0.35
- symrhg(no FFT) 0.005 0.0 0.025 0.0 1 -1.00 0.20 0.20
- kpgsph 0.005 0.0 0.004 0.0 49 -1.00 1.18 1.18
- others (117) 0.000 0.0 0.000 0.0 -1 -1.00 0.00 0.00
-<END_TIMER>
-
- subtotal 18.299 1.4 28.387 1.6 0.64 0.64
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 64, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 1340.6, wall_time = 1776.6
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- sigma/=fourdp 1245.206 92.9 1677.317 94.4 64 -1.00 0.74 0.74
- pspini 35.010 2.6 36.692 2.1 64 -1.00 0.95 0.95
- wfd_read_wfk 13.355 1.0 20.933 1.2 64 -1.00 0.64 0.64
- ewald 12.444 0.9 33.339 1.9 64 -1.00 0.37 0.37
- invars2 8.000 0.6 8.079 0.5 64 -1.00 0.99 0.99
- timing timab 7.737 0.6 8.247 0.5 493 -1.00 0.94 0.94
- xc:pot/=fourdp 5.411 0.4 12.581 0.7 128 -1.00 0.43 0.43
- abinit(2) 3.252 0.2 3.418 0.2 64 -1.00 0.95 0.95
- mkcore 1.858 0.1 4.289 0.2 64 -1.00 0.43 0.43
- fourdp 0.776 0.1 2.544 0.1 320 -1.00 0.30 0.30
- symrhg(no FFT) 0.364 0.0 0.991 0.1 64 -1.00 0.37 0.37
- kpgsph 0.238 0.0 0.232 0.0 3145 -1.00 1.03 1.03
- others (117) 0.000 0.0 0.000 0.0 -1 -1.00 0.00 0.00
-<END_TIMER>
- subtotal 1333.651 99.5 1808.664 101.8 0.74 0.74
Partitioning of abinit
- abinit 1340.600 100.0 1776.551 100.0 64 0.75 0.75
- abinit(1) 2.494 0.2 2.856 0.2 64 0.87 0.87
- abinit(2) 3.252 0.2 3.418 0.2 64 0.95 0.95
- indefo+macroin+invars2m 8.648 0.6 8.750 0.5 64 0.99 0.99
- abinit(4) 13.651 1.0 14.589 0.8 64 0.94 0.94
- abinit(5) 55.193 4.1 55.728 3.1 64 0.99 0.99
- driver 1262.619 94.2 1695.853 95.5 64 0.74 0.74
- abinit(6) 0.063 0.0 0.533 0.0 64 0.12 0.12
- timing timab 7.737 0.6 8.247 0.5 493 0.94 0.94
- subtotal 1340.600 100.0 1776.551 100.0 0.75 0.75
Partitioning of driver
- driver 1262.619 94.2 1695.853 95.5 64 0.74 0.74
- sigma 1245.343 92.9 1677.789 94.4 64 0.74 0.74
- driver(aft. select case) 17.206 1.3 18.011 1.0 64 0.96 0.96
- subtotal 1262.619 94.2 1695.853 95.5 0.74 0.74
Partitioning of sigma
- sigma 1245.343 92.9 1677.789 94.4 64 0.74 0.74
- sigma(Init1) 50.463 3.8 52.213 2.9 128 0.97 0.97
- setup_sigma 35.030 2.6 35.590 2.0 64 0.98 0.98
- sigma(rdkss) 13.355 1.0 20.934 1.2 64 0.64 0.64
- sigma(make_vhxc) 36.850 2.7 77.807 4.4 64 0.47 0.47
- sigma(vHxc_me) 83.086 6.2 92.914 5.2 64 0.89 0.89
- sigma(getW) 28.987 2.2 375.548 21.1 64 0.08 0.08
- sigma(calc_sigx_me) 104.127 7.8 104.869 5.9 64 0.99 0.99
- sigma(calc_sigc_me) 891.849 66.5 916.056 51.6 320 0.97 0.97
- subtotal 1243.861 92.8 1676.043 94.3 0.74 0.74
Partitioning of calc_sigc_me
- calc_sigc_me 891.848 66.5 916.055 51.6 320 0.97 0.97
- calc_sigc_me(Init) 6.886 0.5 7.110 0.4 320 0.97 0.97
- calc_sigc_me(Init spin) 0.688 0.1 0.689 0.0 320 1.00 1.00
- calc_sigc_me(Init q) 44.799 3.3 45.314 2.6 4769 0.99 0.99
- calc_sigc_me(loop) 589.256 44.0 606.098 34.1 4769 0.97 0.97
- calc_sigc_me(xmpi_sum) 250.091 18.7 256.753 14.5 320 0.97 0.97
- subtotal 891.722 66.5 915.967 51.6 0.97 0.97
Partitioning of fourdp (upwards partitioning)
- fourdp 0.776 0.1 2.544 0.1 320 0.30 0.30
- fourdp%(other) 0.640 0.0 2.072 0.1 256 0.31 0.31
- fourdp%fftwfn%si 0.136 0.0 0.472 0.0 64 0.29 0.29
- subtotal 0.776 0.1 2.544 0.1 0.30 0.30
-
-Synchronisation (=leave_test) and MPI calls
- communic.MPI 1.490 0.1 1.579 0.1 64 0.94 0.94
-
- subtotal 0.000 0.0 0.000 0.0 0.00 0.00
Additional information
- timana(1) 0.003 0.0 0.002 0.0 64 1.16 1.16
- total timab 8.188 0.6 8.705 0.5 1238646 0.94 0.94
- calc_sigc_me(1) 1.989 0.1 2.010 0.1 4850 0.99 0.99
- calc_sigc_me(rho_tw_g) 10.313 0.8 10.752 0.6 4850 0.96 0.96
- calc_sigc_me(2) 576.161 43.0 592.555 33.4 10150 0.97 0.97
- calc_sigc_me(sigma_me) 0.481 0.0 0.526 0.0 10150 0.92 0.92
Detailed analysis of some time consuming routines
tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
(sec) (msec) (microsec)
- fourwf%(pot) 0.000 0
- fourwf%(den) 0.000 0
- fourdp 0.776 320 2.425 174960 0.014
- nonlop(apply) 0.000 0
- nonlop(forces) 0.000 0
- nonlop(forstr) 0.000 0
- projbd 0.000 0
- xc:pot/=fourdp 5.411 128 42.274 174960 0.242
================================================================================
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] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [2] 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
-
- [3] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [4] 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
-
- [5] 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
-
- Proc. 0 individual time (sec): cpu= 17.8 wall= 28.3
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1372.5 wall= 1809.6
Reference in New Issue View Git Blame Copy Permalink