mirror of https://github.com/abinit/abinit.git
1007 lines
62 KiB
Plaintext
1007 lines
62 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h29 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI4/mpiio_t49_MPI4/t49.abi
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- output file -> t49_MPI4.abo
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- root for input files -> t49_MPI4i
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- root for output files -> t49_MPI4o
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DATASET 1 : space group R-3 m (#166); Bravais hR (rhombohedral)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
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lnmax = 4 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 1
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mpw = 41 nfft = 2048 nkpt = 1
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================================================================================
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P This job should need less than 2.015 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.012 Mbytes ; DEN or POT disk file : 0.018 Mbytes.
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================================================================================
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DATASET 2 : space group R-3 m (#166); Bravais hR (rhombohedral)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
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lnmax = 4 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 1
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mpw = 41 nfft = 2048 nkpt = 1
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================================================================================
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P This job should need less than 2.015 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.012 Mbytes ; DEN or POT disk file : 0.018 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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- iomode 1
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acell 1.0366000000E+01 1.0366000000E+01 1.0366000000E+01 Bohr
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amu 2.80855000E+01
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chksymtnons 0
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densfor_pred 6
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diemac 1.20000000E+01
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ecut 5.00000000E+00 Hartree
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enunit 2
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- fftalg 401
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getden1 0
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getden2 -1
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getwfk1 0
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getwfk2 -1
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istwfk 1
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ixc 3
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jdtset 1 2
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kptrlatt 1 0 0 0 1 0 0 0 1
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kptrlen 7.32986889E+00
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P mkmem 1
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natom 2
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nband 8
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ndtset 2
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ngfft 16 16 16
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nkpt 1
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nblock_lobpcg 4
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- npband 2
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- npfft 2
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nstep 4
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nsym 12
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ntypat 1
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occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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occopt 7
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ortalg -2
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paral_kgb 1
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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spgroup 166
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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timopt -1
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tnons 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
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0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
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0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
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0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
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0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
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0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
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toldfe 1.00000000E-10 Hartree
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tsmear 1.00000000E-03 Hartree
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typat 1 1
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wfoptalg 114
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.2067992077E+00 1.2067992077E+00 1.2067992077E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.2805200000E+00 2.2805200000E+00 2.2805200000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
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znucl 14.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 1, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 41, }
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cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
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electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 1, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 5.1830000 5.1830000 G(1)= -0.0964692 0.0964692 0.0964692
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R(2)= 5.1830000 0.0000000 5.1830000 G(2)= 0.0964692 -0.0964692 0.0964692
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R(3)= 5.1830000 5.1830000 0.0000000 G(3)= 0.0964692 0.0964692 -0.0964692
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Unit cell volume ucvol= 2.7846693E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
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ecut(hartree)= 5.000 => boxcut(ratio)= 2.16857
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14si.phoney_mod
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14si.phoney_mod
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- 2 bohr rc 15 hartree ec psp for silicon 8 November 1991 (new)
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- 14.00000 4.00000 980710 znucl, zion, pspdat
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5 3 2 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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1.000000E-06 3.075239E-02 r1 and al (Hamman grid)
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0 0.000 0.000 2 2.0042666 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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1 0.000 0.000 2 2.0042666 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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2 0.000 0.000 0 2.0042666 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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pspatm : epsatm= -1.82035725
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--- l ekb(1:nproj) -->
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0 3.773677 10.247662
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1 2.166328 2.055393
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pspatm: atomic psp has been read and splines computed
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-2.91257160E+01 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 41.000 41.000
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 7, nstep: 4, nline: 4, wfoptalg: 114, }
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tolerances: {toldfe: 1.00E-10, }
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...
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iter Etot(hartree) deltaE(h) residm vres2
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ETOT 1 -7.2166368737463 -7.217E+00 3.179E-05 1.234E+01
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ETOT 2 -7.2307483280158 -1.411E-02 2.038E-10 7.797E-01
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ETOT 3 -7.2314428020765 -6.945E-04 4.975E-10 1.024E-02
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ETOT 4 -7.2314485394489 -5.737E-06 6.105E-11 3.360E-05
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -1.22108050E-03 sigma(3 2)= -2.82055666E-04
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sigma(2 2)= -1.22108050E-03 sigma(3 1)= -2.82055666E-04
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sigma(3 3)= -1.22108050E-03 sigma(2 1)= -2.82055666E-04
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scprqt: WARNING -
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nstep= 4 was not enough SCF cycles to converge;
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maximum energy difference= 5.737E-06 exceeds toldfe= 1.000E-10
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--- !ResultsGS
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iteration_state: {dtset: 1, }
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comment : Summary of ground state results
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lattice_vectors:
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- [ 0.0000000, 5.1830000, 5.1830000, ]
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- [ 5.1830000, 0.0000000, 5.1830000, ]
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- [ 5.1830000, 5.1830000, 0.0000000, ]
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lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
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lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
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lattice_volume: 2.7846693E+02
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convergence: {deltae: -5.737E-06, res2: 3.360E-05, residm: 6.105E-11, diffor: null, }
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etotal : -7.23144854E+00
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entropy : 0.00000000E+00
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fermie : 3.01851154E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ -1.22108050E-03, -2.82055666E-04, -2.82055666E-04, ]
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- [ -2.82055666E-04, -1.22108050E-03, -2.82055666E-04, ]
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- [ -2.82055666E-04, -2.82055666E-04, -1.22108050E-03, ]
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pressure_GPa: 3.5925E+01
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xred :
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- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
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- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, Si]
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cartesian_forces: # hartree/bohr
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- [ -1.09721126E-01, -1.09721126E-01, -1.09721126E-01, ]
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- [ 1.09721126E-01, 1.09721126E-01, 1.09721126E-01, ]
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force_length_stats: {min: 1.90042565E-01, max: 1.90042565E-01, mean: 1.90042565E-01, }
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...
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Integrated electronic density in atomic spheres:
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------------------------------------------------
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Atom Sphere_radius Integrated_density
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1 2.00000 2.01606251
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2 2.00000 1.84476348
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================================================================================
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----iterations are completed or convergence reached----
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Mean square residual over all n,k,spin= 18.447E-12; max= 61.049E-12
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reduced coordinates (array xred) for 2 atoms
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0.000000000000 0.000000000000 0.000000000000
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0.220000000000 0.220000000000 0.220000000000
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rms dE/dt= 1.1374E+00; max dE/dt= 1.1374E+00; dE/dt below (all hartree)
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1 1.137369195474 1.137369195474 1.137369195474
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2 -1.137369195474 -1.137369195474 -1.137369195474
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cartesian coordinates (angstrom) at end:
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1 0.00000000000000 0.00000000000000 0.00000000000000
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2 1.20679920773367 1.20679920773367 1.20679920773367
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cartesian forces (hartree/bohr) at end:
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1 -0.10972112632396 -0.10972112632396 -0.10972112632396
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2 0.10972112632396 0.10972112632396 0.10972112632396
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frms,max,avg= 1.0972113E-01 1.0972113E-01 0.000E+00 0.000E+00 0.000E+00 h/b
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cartesian forces (eV/Angstrom) at end:
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1 -5.64208669135279 -5.64208669135278 -5.64208669135279
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2 5.64208669135279 5.64208669135278 5.64208669135279
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frms,max,avg= 5.6420867E+00 5.6420867E+00 0.000E+00 0.000E+00 0.000E+00 e/A
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length scales= 10.366000000000 10.366000000000 10.366000000000 bohr
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= 5.485450944244 5.485450944244 5.485450944244 angstroms
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prteigrs : about to open file t49_MPI4o_DS1_EIG
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Fermi (or HOMO) energy (hartree) = 0.30185 Average Vxc (hartree)= -0.32155
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Eigenvalues (hartree) for nkpt= 1 k points:
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kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
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-0.18466 0.20126 0.29410 0.29410 0.30868 0.30868 0.37035 0.38706
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occupation numbers for kpt# 1
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2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
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Fermi (or HOMO) energy (eV) = 8.21379 Average Vxc (eV)= -8.74977
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Eigenvalues ( eV ) for nkpt= 1 k points:
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kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
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-5.02486 5.47669 8.00275 8.00275 8.39971 8.39971 10.07766 10.53233
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--- !EnergyTerms
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iteration_state : {dtset: 1, }
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comment : Components of total free energy in Hartree
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kinetic : 4.03418172744034E+00
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hartree : 8.29695829797467E-01
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xc : -2.49482973112731E+00
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Ewald energy : -8.26608138368135E+00
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psp_core : -1.04593088893961E-01
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local_psp : -2.88896984760014E+00
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non_local_psp : 1.65914795461605E+00
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internal : -7.23144853944890E+00
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'-kT*entropy' : -7.55261880796144E-19
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total_energy : -7.23144853944890E+00
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total_energy_eV : -1.96777722070780E+02
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band_energy : 1.20959108881763E+00
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...
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -1.22108050E-03 sigma(3 2)= -2.82055666E-04
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sigma(2 2)= -1.22108050E-03 sigma(3 1)= -2.82055666E-04
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sigma(3 3)= -1.22108050E-03 sigma(2 1)= -2.82055666E-04
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-Cartesian components of stress tensor (GPa) [Pressure= 3.5925E+01 GPa]
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- sigma(1 1)= -3.59254226E+01 sigma(3 2)= -8.29836279E+00
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- sigma(2 2)= -3.59254226E+01 sigma(3 1)= -8.29836279E+00
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- sigma(3 3)= -3.59254226E+01 sigma(2 1)= -8.29836279E+00
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================================================================================
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== DATASET 2 ==================================================================
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- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 2, }
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dimensions: {natom: 2, nkpt: 1, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 41, }
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cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
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electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 1, }
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...
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mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
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mkfilename : getden/=0, take file _DEN from output of DATASET 1.
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Exchange-correlation functional for the present dataset will be:
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LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 5.1830000 5.1830000 G(1)= -0.0964692 0.0964692 0.0964692
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R(2)= 5.1830000 0.0000000 5.1830000 G(2)= 0.0964692 -0.0964692 0.0964692
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R(3)= 5.1830000 5.1830000 0.0000000 G(3)= 0.0964692 0.0964692 -0.0964692
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Unit cell volume ucvol= 2.7846693E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
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ecut(hartree)= 5.000 => boxcut(ratio)= 2.16857
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--------------------------------------------------------------------------------
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-inwffil : will read wavefunctions from disk file t49_MPI4o_DS1_WFK
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_setup2: Arith. and geom. avg. npw (full set) are 41.000 41.000
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 2, }
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solver: {iscf: 7, nstep: 4, nline: 4, wfoptalg: 114, }
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tolerances: {toldfe: 1.00E-10, }
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...
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iter Etot(hartree) deltaE(h) residm vres2
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ETOT 1 -7.2314485530969 -7.231E+00 9.382E-17 2.223E-07
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ETOT 2 -7.2314485534417 -3.449E-10 1.939E-19 4.299E-09
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ETOT 3 -7.2314485534471 -5.346E-12 3.279E-18 5.110E-11
|
|
ETOT 4 -7.2314485534471 -3.197E-14 4.010E-19 1.127E-12
|
|
|
|
At SCF step 4, etot is converged :
|
|
for the second time, diff in etot= 3.197E-14 < toldfe= 1.000E-10
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.22097052E-03 sigma(3 2)= -2.82072429E-04
|
|
sigma(2 2)= -1.22097052E-03 sigma(3 1)= -2.82072429E-04
|
|
sigma(3 3)= -1.22097052E-03 sigma(2 1)= -2.82072429E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1830000, 5.1830000, ]
|
|
- [ 5.1830000, 0.0000000, 5.1830000, ]
|
|
- [ 5.1830000, 5.1830000, 0.0000000, ]
|
|
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7846693E+02
|
|
convergence: {deltae: -3.197E-14, res2: 1.127E-12, residm: 4.010E-19, diffor: null, }
|
|
etotal : -7.23144855E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.01771727E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.22097052E-03, -2.82072429E-04, -2.82072429E-04, ]
|
|
- [ -2.82072429E-04, -1.22097052E-03, -2.82072429E-04, ]
|
|
- [ -2.82072429E-04, -2.82072429E-04, -1.22097052E-03, ]
|
|
pressure_GPa: 3.5922E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.09718598E-01, -1.09718598E-01, -1.09718598E-01, ]
|
|
- [ 1.09718598E-01, 1.09718598E-01, 1.09718598E-01, ]
|
|
force_length_stats: {min: 1.90038186E-01, max: 1.90038186E-01, mean: 1.90038186E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 2.01602627
|
|
2 2.00000 1.84473417
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 12.103E-20; max= 40.097E-20
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.220000000000 0.220000000000 0.220000000000
|
|
rms dE/dt= 1.1373E+00; max dE/dt= 1.1373E+00; dE/dt below (all hartree)
|
|
1 1.137342984263 1.137342984263 1.137342984263
|
|
2 -1.137342984263 -1.137342984263 -1.137342984263
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.20679920773367 1.20679920773367 1.20679920773367
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.10971859774870 -0.10971859774870 -0.10971859774870
|
|
2 0.10971859774870 0.10971859774870 0.10971859774870
|
|
frms,max,avg= 1.0971860E-01 1.0971860E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -5.64195666679586 -5.64195666679586 -5.64195666679586
|
|
2 5.64195666679586 5.64195666679586 5.64195666679586
|
|
frms,max,avg= 5.6419567E+00 5.6419567E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.366000000000 10.366000000000 10.366000000000 bohr
|
|
= 5.485450944244 5.485450944244 5.485450944244 angstroms
|
|
prteigrs : about to open file t49_MPI4o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.30177 Average Vxc (hartree)= -0.32155
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.18473 0.20120 0.29404 0.29404 0.30862 0.30862 0.37028 0.38698
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
Fermi (or HOMO) energy (eV) = 8.21163 Average Vxc (eV)= -8.74991
|
|
Eigenvalues ( eV ) for nkpt= 1 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.02680 5.47505 8.00111 8.00111 8.39793 8.39793 10.07573 10.53013
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.03411800546425E+00
|
|
hartree : 8.29612023925055E-01
|
|
xc : -2.49479441214657E+00
|
|
Ewald energy : -8.26608138368135E+00
|
|
psp_core : -1.04593088893961E-01
|
|
local_psp : -2.88887546431336E+00
|
|
non_local_psp : 1.65916576619883E+00
|
|
internal : -7.23144855344711E+00
|
|
'-kT*entropy' : -7.55261880796144E-19
|
|
total_energy : -7.23144855344711E+00
|
|
total_energy_eV : -1.96777722451691E+02
|
|
band_energy : 1.20908670621386E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.22097052E-03 sigma(3 2)= -2.82072429E-04
|
|
sigma(2 2)= -1.22097052E-03 sigma(3 1)= -2.82072429E-04
|
|
sigma(3 3)= -1.22097052E-03 sigma(2 1)= -2.82072429E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.5922E+01 GPa]
|
|
- sigma(1 1)= -3.59221869E+01 sigma(3 2)= -8.29885597E+00
|
|
- sigma(2 2)= -3.59221869E+01 sigma(3 1)= -8.29885597E+00
|
|
- sigma(3 3)= -3.59221869E+01 sigma(2 1)= -8.29885597E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
- iomode 1
|
|
acell 1.0366000000E+01 1.0366000000E+01 1.0366000000E+01 Bohr
|
|
amu 2.80855000E+01
|
|
chksymtnons 0
|
|
densfor_pred 6
|
|
diemac 1.20000000E+01
|
|
ecut 5.00000000E+00 Hartree
|
|
enunit 2
|
|
etotal1 -7.2314485394E+00
|
|
etotal2 -7.2314485534E+00
|
|
fcart1 -1.0972112632E-01 -1.0972112632E-01 -1.0972112632E-01
|
|
1.0972112632E-01 1.0972112632E-01 1.0972112632E-01
|
|
fcart2 -1.0971859775E-01 -1.0971859775E-01 -1.0971859775E-01
|
|
1.0971859775E-01 1.0971859775E-01 1.0971859775E-01
|
|
- fftalg 401
|
|
getden1 0
|
|
getden2 -1
|
|
getwfk1 0
|
|
getwfk2 -1
|
|
istwfk 1
|
|
ixc 3
|
|
jdtset 1 2
|
|
kptrlatt 1 0 0 0 1 0 0 0 1
|
|
kptrlen 7.32986889E+00
|
|
P mkmem 1
|
|
natom 2
|
|
nband 8
|
|
ndtset 2
|
|
ngfft 16 16 16
|
|
nkpt 1
|
|
nblock_lobpcg 4
|
|
- npband 2
|
|
- npfft 2
|
|
nstep 4
|
|
nsym 12
|
|
ntypat 1
|
|
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occopt 7
|
|
ortalg -2
|
|
paral_kgb 1
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
spgroup 166
|
|
strten1 -1.2210805014E-03 -1.2210805014E-03 -1.2210805014E-03
|
|
-2.8205566580E-04 -2.8205566580E-04 -2.8205566580E-04
|
|
strten2 -1.2209705199E-03 -1.2209705199E-03 -1.2209705199E-03
|
|
-2.8207242856E-04 -2.8207242856E-04 -2.8207242856E-04
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
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
|
|
timopt -1
|
|
tnons 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
|
|
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
|
|
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
|
|
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
|
|
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
|
|
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
|
|
toldfe 1.00000000E-10 Hartree
|
|
tsmear 1.00000000E-03 Hartree
|
|
typat 1 1
|
|
wfoptalg 114
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.2067992077E+00 1.2067992077E+00 1.2067992077E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.2805200000E+00 2.2805200000E+00 2.2805200000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
|
|
Test the timer :
|
|
a combined call timab(*,1,tsec) + timab(*,2,tsec) is
|
|
- CPU time = 1.3650E-06 sec, Wall time = 1.3650E-06 sec
|
|
|
|
- Total cpu time (s,m,h): 3.3 0.06 0.001
|
|
- Total wall clock time (s,m,h): 3.7 0.06 0.001
|
|
-
|
|
- 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 = 4, omp_nthreads = 1, mpi_rank = 0>
|
|
- cpu_time = 0.6, wall_time = 1.0
|
|
-
|
|
- routine cpu % wall % number of calls Gflops Speedup Efficacity
|
|
- (-1=no count)
|
|
- timing timab 0.118 3.5 0.118 3.2 12 -1.00 1.00 1.00
|
|
- pspini 0.112 3.4 0.112 3.0 2 -1.00 1.00 1.00
|
|
- get_dtsets_pspheads 0.055 1.7 0.055 1.5 1 -1.00 1.00 1.00
|
|
- abinit(outvars) 0.026 0.8 0.032 0.9 1 -1.00 0.82 0.82
|
|
- abinit(chkinp,chkvars) 0.021 0.6 0.021 0.6 1 -1.00 1.00 1.00
|
|
- ewald 0.019 0.6 0.019 0.5 2 -1.00 1.00 1.00
|
|
- abinit(after driver) 0.018 0.6 0.027 0.7 1 -1.00 0.67 0.67
|
|
- stress 0.015 0.4 0.015 0.4 2 -1.00 1.00 1.00
|
|
- ewald2 (+vdw_dftd) 0.014 0.4 0.014 0.4 2 -1.00 1.00 1.00
|
|
- fourwf%(pot) 0.010 0.3 0.010 0.3 240 -1.00 1.00 1.00
|
|
- abinit(init,iofn1,herald) 0.007 0.2 0.052 1.4 1 -1.00 0.13 0.13
|
|
- nonlop(apply) 0.003 0.1 0.003 0.1 240 -1.00 0.99 0.99
|
|
- mkrho/= 0.003 0.1 0.003 0.1 16 -1.00 1.00 1.00
|
|
- fourdp 0.002 0.1 0.002 0.1 46 -1.00 1.00 1.00
|
|
- getghc(/=fourXX,nonlop,fock_XX) 0.001 0.0 0.001 0.0 -1 -1.00 1.07 1.07
|
|
- xc:pot/=fourdp 0.001 0.0 0.001 0.0 10 -1.00 1.00 1.00
|
|
- setsym 0.001 0.0 0.001 0.0 2 -1.00 1.00 1.00
|
|
- inwffil(excl. calls) 0.001 0.0 0.001 0.0 2 -1.00 1.00 1.00
|
|
- symrhg(no FFT) 0.001 0.0 0.001 0.0 8 -1.00 1.00 1.00
|
|
- nonlop(forces) 0.000 0.0 0.000 0.0 48 -1.00 0.98 0.98
|
|
- forces 0.000 0.0 0.000 0.0 2 -1.00 1.00 1.00
|
|
- kpgsph 0.000 0.0 0.000 0.0 4 -1.00 1.00 1.00
|
|
- scfcv-scprqt 0.000 0.0 0.005 0.1 8 -1.00 0.05 0.05
|
|
- vtowfk(contrib) 0.000 0.0 0.000 0.0 8 -1.00 1.00 1.00
|
|
- mkffnl 0.000 0.0 0.000 0.0 4 -1.00 1.00 1.00
|
|
- prep_bandfft_tabs 0.000 0.0 0.000 0.0 4 -1.00 1.00 1.00
|
|
- vtowfk(ssdiag) 0.000 0.0 0.000 0.0 -1 -1.00 1.01 1.01
|
|
- newkpt(excl. rwwf ) 0.000 0.0 0.000 0.0 -1 -1.00 0.97 0.97
|
|
- vtowfk (1) 0.000 0.0 0.000 0.0 8 -1.00 1.05 1.05
|
|
- wfsinp(excl. calls) 0.000 0.0 0.000 0.0 1 -1.00 0.99 0.99
|
|
- initwf(after rwwf) 0.000 0.0 0.000 0.0 1 -1.00 0.96 0.96
|
|
- others (129) 0.000 0.0 0.000 0.0 -1 -1.00 1.37 1.37
|
|
-<END_TIMER>
|
|
-
|
|
- subtotal 0.430 12.9 0.494 13.3 0.87 0.87
|
|
|
|
- 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 = 4, omp_nthreads = 1, mpi_rank = world>
|
|
- cpu_time = 3.3, wall_time = 3.7
|
|
-
|
|
- routine cpu % wall % number of calls Gflops Speedup Efficacity
|
|
- (-1=no count)
|
|
- timing timab 0.475 14.2 0.475 12.7 48 -1.00 1.00 1.00
|
|
- pspini 0.448 13.4 0.448 12.0 8 -1.00 1.00 1.00
|
|
- get_dtsets_pspheads 0.218 6.5 0.218 5.9 4 -1.00 1.00 1.00
|
|
- abinit(init,iofn1,herald) 0.163 4.9 0.209 5.6 4 -1.00 0.78 0.78
|
|
- abinit(chkinp,chkvars) 0.155 4.7 0.155 4.2 4 -1.00 1.00 1.00
|
|
- ewald 0.075 2.2 0.075 2.0 8 -1.00 1.00 1.00
|
|
- stress 0.058 1.7 0.058 1.6 8 -1.00 1.00 1.00
|
|
- ewald2 (+vdw_dftd) 0.057 1.7 0.057 1.5 8 -1.00 1.00 1.00
|
|
- abinit(outvars) 0.045 1.3 0.051 1.4 4 -1.00 0.89 0.89
|
|
- fourwf%(pot) 0.042 1.3 0.042 1.1 960 -1.00 1.00 1.00
|
|
- abinit(after driver) 0.018 0.6 0.027 0.7 4 -1.00 0.67 0.67
|
|
- nonlop(apply) 0.015 0.4 0.015 0.4 960 -1.00 0.99 0.99
|
|
- fourdp 0.010 0.3 0.010 0.3 184 -1.00 1.00 1.00
|
|
- mkrho/= 0.008 0.2 0.008 0.2 64 -1.00 1.00 1.00
|
|
- xc:pot/=fourdp 0.004 0.1 0.004 0.1 40 -1.00 1.00 1.00
|
|
- getghc(/=fourXX,nonlop,fock_XX) 0.004 0.1 0.003 0.1 -4 -1.00 1.05 1.05
|
|
- nonlop(forces) 0.002 0.1 0.003 0.1 192 -1.00 0.99 0.99
|
|
- symrhg(no FFT) 0.002 0.1 0.002 0.1 32 -1.00 1.00 1.00
|
|
- setsym 0.002 0.1 0.002 0.1 8 -1.00 1.00 1.00
|
|
- inwffil(excl. calls) 0.002 0.1 0.002 0.0 8 -1.00 1.00 1.00
|
|
- forces 0.001 0.0 0.001 0.0 8 -1.00 0.99 0.99
|
|
- scfcv-scprqt 0.001 0.0 0.005 0.1 32 -1.00 0.16 0.16
|
|
- kpgsph 0.001 0.0 0.001 0.0 16 -1.00 1.01 1.01
|
|
- vtowfk(contrib) 0.001 0.0 0.001 0.0 32 -1.00 0.99 0.99
|
|
- mkffnl 0.001 0.0 0.001 0.0 16 -1.00 1.00 1.00
|
|
- prep_bandfft_tabs 0.000 0.0 0.000 0.0 16 -1.00 0.99 0.99
|
|
- vtowfk(ssdiag) 0.000 0.0 0.000 0.0 -4 -1.00 0.98 0.98
|
|
- newkpt(excl. rwwf ) 0.000 0.0 0.000 0.0 -4 -1.00 0.97 0.97
|
|
- vtowfk (1) 0.000 0.0 0.000 0.0 32 -1.00 1.03 1.03
|
|
- wfsinp(excl. calls) 0.000 0.0 0.000 0.0 4 -1.00 1.01 1.01
|
|
- initwf(after rwwf) 0.000 0.0 0.000 0.0 4 -1.00 0.98 0.98
|
|
- others (129) 0.000 0.0 0.000 0.0 -1 -1.00 1.02 1.02
|
|
-<END_TIMER>
|
|
|
|
- subtotal 1.810 54.3 1.874 50.3 0.97 0.97
|
|
|
|
Partitioning of abinit
|
|
- abinit 3.336 100.0 3.730 100.0 4 0.89 0.89
|
|
|
|
- abinit(init,iofn1,herald) 0.163 4.9 0.209 5.6 4 0.78 0.78
|
|
- get_dtsets_pspheads 0.218 6.5 0.218 5.9 4 1.00 1.00
|
|
- abinit(outvars) 0.045 1.3 0.051 1.4 4 0.89 0.89
|
|
- abinit(chkinp,chkvars) 0.155 4.7 0.155 4.2 4 1.00 1.00
|
|
- driver 2.234 67.0 2.569 68.9 4 0.87 0.87
|
|
- abinit(after driver) 0.018 0.6 0.027 0.7 4 0.67 0.67
|
|
- timing timab 0.475 14.2 0.475 12.7 48 1.00 1.00
|
|
- (other) 0.026 0.8 0.026 0.7 -1 1.00 1.00
|
|
|
|
- subtotal 3.336 100.0 3.730 100.0 0.89 0.89
|
|
|
|
Partitioning of driver
|
|
- driver 2.234 67.0 2.569 68.9 4 0.87 0.87
|
|
|
|
- driver(bef. select case) 0.002 0.1 0.002 0.1 8 1.00 1.00
|
|
- (other) 2.232 66.9 2.566 68.8 -1 0.87 0.87
|
|
|
|
- subtotal 2.234 67.0 2.569 68.9 0.87 0.87
|
|
|
|
Partitioning of gstateimg+gstate
|
|
- gstateimg 2.223 66.7 2.558 68.6 8 0.87 0.87
|
|
|
|
- gstate(1) 0.015 0.5 0.015 0.4 16 1.00 1.00
|
|
- gstate(pspini) 0.448 13.4 0.448 12.0 8 1.00 1.00
|
|
- gstate(2) 0.003 0.1 0.003 0.1 8 1.00 1.00
|
|
- gstate(init rhor rhog) 0.003 0.1 0.003 0.1 8 1.00 1.00
|
|
- gstate(...scfcv) 0.532 16.0 0.865 23.2 8 0.62 0.62
|
|
- gstate(prtwf) 1.213 36.4 1.214 32.5 8 1.00 1.00
|
|
- gstate(clnup1) 0.007 0.2 0.007 0.2 8 1.00 1.00
|
|
|
|
- subtotal 2.223 66.6 2.557 68.6 0.87 0.87
|
|
|
|
Partitioning of scfcv_core
|
|
- scfcv_core 0.532 15.9 0.865 23.2 8 0.61 0.61
|
|
|
|
- scfcv_core(setvtr) 0.078 2.3 0.078 2.1 32 1.00 1.00
|
|
- scfcv_core(vtorho(f)) 0.290 8.7 0.290 7.8 32 1.00 1.00
|
|
- scfcv-scprqt 0.001 0.0 0.005 0.1 32 0.16 0.16
|
|
- scfcv_core(qui loop) 0.014 0.4 0.014 0.4 32 1.00 1.00
|
|
- scfcv_core(rhotov) 0.006 0.2 0.006 0.2 32 1.00 1.00
|
|
- scfcv_core(mix pot) 0.005 0.1 0.005 0.1 28 1.00 1.00
|
|
- scfcv_core(afterscfloop) 0.062 1.9 0.062 1.7 8 1.00 1.00
|
|
- scfcv_core(outscfcv) 0.074 2.2 0.402 10.8 8 0.18 0.18
|
|
|
|
- subtotal 0.532 15.9 0.865 23.2 0.61 0.61
|
|
|
|
Partitioning of rhotov
|
|
- rhotov 0.006 0.2 0.006 0.2 32 1.00 1.00
|
|
|
|
- rhotov(rhotoxc) 0.003 0.1 0.003 0.1 32 1.00 1.00
|
|
- (other) 0.002 0.1 0.002 0.1 -1 1.00 1.00
|
|
|
|
- subtotal 0.006 0.2 0.006 0.2 1.00 1.00
|
|
|
|
Partitioning of vtorho
|
|
- vtorho 0.290 8.7 0.290 7.8 32 1.00 1.00
|
|
|
|
- vtowfk 0.251 7.5 0.251 6.7 32 1.00 1.00
|
|
- vtorho(newocc) 0.021 0.6 0.021 0.6 32 1.00 1.00
|
|
- vtorho(mkrho 1) 0.015 0.4 0.015 0.4 32 1.00 1.00
|
|
- vtorho(mkrho 2) 0.001 0.0 0.001 0.0 32 1.00 1.00
|
|
|
|
- subtotal 0.290 8.7 0.290 7.8 1.00 1.00
|
|
|
|
Partitioning of vtowfk
|
|
- vtowfk 0.251 7.5 0.251 6.7 32 1.00 1.00
|
|
|
|
- vtowfk(2) 0.251 7.5 0.251 6.7 -4 1.00 1.00
|
|
|
|
- subtotal 0.251 7.5 0.251 6.7 1.00 1.00
|
|
|
|
Partitioning of getghc
|
|
- getghc 0.061 1.8 0.061 1.6 960 1.00 1.00
|
|
|
|
- fourwf%getghc 0.042 1.3 0.042 1.1 960 1.00 1.00
|
|
- nonlop%getghc 0.015 0.4 0.015 0.4 960 0.99 0.99
|
|
- getghc(/=fourXX,nonlop,fock_XX) 0.004 0.1 0.003 0.1 -4 1.05 1.05
|
|
|
|
- subtotal 0.061 1.8 0.061 1.6 1.00 1.00
|
|
|
|
Partitioning of fourwf (upwards partitioning)
|
|
- fourwf 0.045 1.4 0.045 1.2 1024 1.00 1.00
|
|
|
|
- fourwf%getghc 0.042 1.3 0.042 1.1 960 1.00 1.00
|
|
- fourwf%prep_four 0.003 0.1 0.003 0.1 64 1.00 1.00
|
|
|
|
- subtotal 0.045 1.4 0.045 1.2 1.00 1.00
|
|
|
|
Partitioning of prep_fourwf
|
|
- prep_fourwf 0.004 0.1 0.004 0.1 128 1.00 1.00
|
|
|
|
- fourwf%prep_four 0.003 0.1 0.003 0.1 64 1.00 1.00
|
|
- alltoall%prep_fo 0.001 0.0 0.001 0.0 128 1.00 1.00
|
|
|
|
- subtotal 0.004 0.1 0.004 0.1 1.00 1.00
|
|
|
|
Partitioning of prep_nonlop
|
|
- prep_nonlop 0.005 0.1 0.005 0.1 208 1.00 1.00
|
|
|
|
- (other) 0.004 0.1 0.004 0.1 -1 1.00 1.00
|
|
|
|
- subtotal 0.005 0.1 0.005 0.1 1.00 1.00
|
|
|
|
Partitioning of mkrho (upwards partitioning)
|
|
- mkrho 0.015 0.4 0.015 0.4 32 1.00 1.00
|
|
|
|
- mkrho%vtorho 0.015 0.4 0.015 0.4 32 1.00 1.00
|
|
|
|
- subtotal 0.015 0.4 0.015 0.4 1.00 1.00
|
|
|
|
Partitioning of inwffil
|
|
- inwffil 0.004 0.1 0.004 0.1 8 1.00 1.00
|
|
|
|
- inwffil(read header) 0.002 0.1 0.002 0.0 8 1.00 1.00
|
|
- inwffil(call wfsinp) 0.002 0.1 0.002 0.0 4 1.00 1.00
|
|
|
|
- subtotal 0.004 0.1 0.004 0.1 1.00 1.00
|
|
|
|
Partitioning of wfsinp
|
|
- wfsinp 0.002 0.1 0.002 0.0 4 1.00 1.00
|
|
|
|
- wfsinp(call initwf) 0.002 0.0 0.002 0.0 4 1.00 1.00
|
|
|
|
- subtotal 0.002 0.1 0.002 0.0 1.00 1.00
|
|
|
|
Partitioning of initwf
|
|
- initwf 0.002 0.0 0.002 0.0 4 1.00 1.00
|
|
|
|
- rwwf%initwf(GS) 0.002 0.0 0.002 0.0 4 1.00 1.00
|
|
|
|
- subtotal 0.002 0.0 0.002 0.0 1.00 1.00
|
|
|
|
Partitioning of newkpt
|
|
- newkpt 0.000 0.0 0.000 0.0 8 0.97 0.97
|
|
|
|
|
|
- subtotal 0.000 0.0 0.000 0.0 0.97 0.97
|
|
|
|
Partitioning of newvtr
|
|
- newvtr 0.005 0.1 0.005 0.1 28 1.00 1.00
|
|
|
|
- newvtr(call prcref_PMA) 0.003 0.1 0.003 0.1 28 1.00 1.00
|
|
- newvtr(aft. prcref_PMA) 0.001 0.0 0.001 0.0 28 0.99 0.99
|
|
|
|
- subtotal 0.005 0.1 0.005 0.1 1.00 1.00
|
|
|
|
Partitioning of fourdp (upwards partitioning)
|
|
- fourdp 0.010 0.3 0.010 0.3 184 1.00 1.00
|
|
|
|
- fourdp%(other) 0.010 0.3 0.010 0.3 184 1.00 1.00
|
|
|
|
- subtotal 0.010 0.3 0.010 0.3 1.00 1.00
|
|
|
|
Partitioning of afterscfloop
|
|
- afterscfloop 0.062 1.9 0.062 1.7 8 1.00 1.00
|
|
|
|
- afterscfloop(forstr) 0.062 1.8 0.062 1.7 8 1.00 1.00
|
|
|
|
- subtotal 0.062 1.9 0.062 1.7 1.00 1.00
|
|
|
|
Partitioning of forstr
|
|
- forstr 0.062 1.8 0.062 1.7 8 1.00 1.00
|
|
|
|
- forstr(forstrnps) 0.002 0.1 0.002 0.0 8 1.00 1.00
|
|
- forstr(forces) 0.001 0.0 0.001 0.0 8 0.99 0.99
|
|
- forstr(stress) 0.058 1.7 0.058 1.6 8 1.00 1.00
|
|
|
|
- subtotal 0.062 1.8 0.062 1.7 1.00 1.00
|
|
|
|
Partitioning of forstrnps
|
|
- forstrnps 0.002 0.1 0.002 0.0 8 1.00 1.00
|
|
|
|
- forstrnps(nonlop+prep_ba 0.001 0.0 0.001 0.0 16 1.00 1.00
|
|
|
|
- subtotal 0.002 0.1 0.002 0.0 0.99 0.99
|
|
|
|
Partitioning of outscfcv
|
|
- outscfcv 0.074 2.2 0.402 10.8 8 0.18 0.18
|
|
|
|
- outscfcv([PAW]prtden) 0.002 0.1 0.002 0.0 8 1.00 1.00
|
|
- outscfcv(output GSR) 0.071 2.1 0.399 10.7 8 0.18 0.18
|
|
|
|
- subtotal 0.074 2.2 0.402 10.8 0.18 0.18
|
|
|
|
Partitioning of lobpcgwf2 core engine
|
|
- lobpcgwf2 0.250 7.5 0.250 6.7 48 1.00 1.00
|
|
|
|
- lobpcg_Bortho(X) 0.005 0.1 0.005 0.1 192 1.00 1.00
|
|
- lobpcg_Bortho(XW) 0.005 0.1 0.005 0.1 192 1.00 1.00
|
|
- lobpcg_Bortho(XWP) 0.016 0.5 0.016 0.4 576 1.00 1.00
|
|
- lobpcg_Bortho(Xall) 0.001 0.0 0.001 0.0 48 1.00 1.00
|
|
- lobpcg_RR(X) 0.007 0.2 0.007 0.2 192 1.00 1.00
|
|
- lobpcg_RR(XW) 0.015 0.5 0.015 0.4 192 1.00 1.00
|
|
- lobpcg_RR(XWP) 0.056 1.7 0.056 1.5 576 1.00 1.00
|
|
- lobpcg_RR(Xall) 0.002 0.1 0.002 0.1 48 1.00 1.00
|
|
- lobpcg_transpose 0.038 1.1 0.038 1.0 1968 1.00 1.00
|
|
- lobpcg_copy 0.003 0.1 0.003 0.1 768 1.00 1.00
|
|
- lobpcg_orthoWrtPrev 0.008 0.2 0.008 0.2 720 1.00 1.00
|
|
- lobpcg_nbdbuf 0.003 0.1 0.003 0.1 960 0.99 0.99
|
|
- lobpcg_nonlop 0.004 0.1 0.004 0.1 48 1.00 1.00
|
|
- lobpcg_maxResidu 0.007 0.2 0.007 0.2 1920 1.00 1.00
|
|
- lobpcg_run@getAX_BX 0.067 2.0 0.067 1.8 960 1.00 1.00
|
|
- lobpcg_pcond 0.004 0.1 0.004 0.1 960 1.00 1.00
|
|
|
|
- subtotal 0.241 7.2 0.241 6.5 1.00 1.00
|
|
|
|
Partitioning of low-level xgTransposer type
|
|
- xgTransposer_transpose@ColsRows 0.006 0.2 0.006 0.2 960 1.00 1.00
|
|
|
|
- xgTransposer_transpose@Linalg 0.020 0.6 0.020 0.5 2880 1.00 1.00
|
|
- xgTransposer_*@all2all 0.013 0.4 0.014 0.4 3840 0.95 0.95
|
|
- xgTransposer_@reorganize 0.003 0.1 0.003 0.1 3840 1.00 1.00
|
|
- xgTransposer_init 0.002 0.0 0.002 0.0 288 0.99 0.99
|
|
- xgTransposer_transpose 0.032 0.9 0.032 0.8 3840 1.00 1.00
|
|
|
|
- subtotal 0.070 2.1 0.071 1.9 0.99 0.99
|
|
|
|
Partitioning of low-level xgBlock type
|
|
- xgBlock_gemm(blas) 0.015 0.4 0.015 0.4 12240 0.99 0.99
|
|
|
|
- xgBlock_trsm 0.005 0.1 0.005 0.1 3024 0.99 0.99
|
|
- xgBlock_potrf 0.001 0.0 0.001 0.0 1008 1.00 1.00
|
|
- xgBlock_zero 0.004 0.1 0.004 0.1 5424 1.01 1.01
|
|
- xgBlock_zero_im_g0 0.007 0.2 0.007 0.2 10656 1.01 1.01
|
|
- xgBlock_heevd 0.002 0.0 0.002 0.0 240 0.98 0.98
|
|
- xgBlock_hegvd 0.006 0.2 0.006 0.2 768 0.98 0.98
|
|
- xgBlock_copy 0.007 0.2 0.007 0.2 8208 1.00 1.00
|
|
- xgBlock_cshift 0.001 0.0 0.001 0.0 768 0.98 0.98
|
|
- xgBlock_gemm(mpi) 0.033 1.0 0.034 0.9 6192 0.98 0.98
|
|
- xgBlock_apply_diag 0.002 0.1 0.002 0.1 960 1.00 1.00
|
|
- xgBlock_colwiseMul 0.001 0.0 0.001 0.0 960 0.98 0.98
|
|
- xgBlock_colwiseCymax 0.001 0.0 0.001 0.0 960 0.99 0.99
|
|
- xgBlock_colwiseNorm2 0.003 0.1 0.004 0.1 960 0.97 0.97
|
|
|
|
- subtotal 0.074 2.2 0.075 2.0 0.99 0.99
|
|
-
|
|
-Synchronisation (=leave_test) and MPI calls
|
|
- communic.MPI 0.001 0.0 0.001 0.0 220 1.00 1.00
|
|
-
|
|
- forstrnps:synchr 0.000 0.0 0.000 0.0 16 0.95 0.95
|
|
- wfsinp:synchro 0.000 0.0 0.000 0.0 4 0.96 0.96
|
|
- mkrho :MPIrhor 0.000 0.0 0.000 0.0 32 1.02 1.02
|
|
- alltoall%back_wf 0.008 0.2 0.008 0.2 1136 1.00 1.00
|
|
- alltoall%forw_wf 0.005 0.1 0.005 0.1 1032 1.01 1.01
|
|
- subtotal 0.013 0.4 0.013 0.3 1.00 1.00
|
|
|
|
Additional information
|
|
- timana(1) 0.000 0.0 0.000 0.0 4 0.99 0.99
|
|
- total timab 0.600 18.0 0.601 16.1 437662 1.00 1.00
|
|
- fourwf 0.045 1.4 0.045 1.2 1024 1.00 1.00
|
|
- mklocl(2) 0.000 0.0 0.000 0.0 8 1.00 1.00
|
|
- newocc 0.024 0.7 0.024 0.6 36 1.00 1.00
|
|
- nonlop(total) 0.018 0.5 0.018 0.5 1168 0.99 0.99
|
|
- read_rho 0.001 0.0 0.001 0.0 4 1.00 1.00
|
|
|
|
Additional information about diagonalization algorithm segments
|
|
- RayleighRitz@diago 0.009 0.3 0.009 0.2 1008 1.00 1.00
|
|
- RayleighRitz@gemm_1 0.043 1.3 0.043 1.2 1008 1.00 1.00
|
|
- RayleighRitz@gemm_2 0.022 0.7 0.022 0.6 1008 1.00 1.00
|
|
|
|
timana : in multi dataset mode, the more detailed analysis is not done.
|
|
|
|
================================================================================
|
|
|
|
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] Large scale ab initio calculations based on three levels of parallelization
|
|
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
|
|
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
|
|
- Strong suggestion to cite this paper in your publications.
|
|
- This paper is also available at http://www.arxiv.org/abs/0707.3405
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
|
|
-
|
|
- [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] 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
|
|
-
|
|
- [4] 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:
|
|
-
|
|
- [5] 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.
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- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
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-
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- Proc. 0 individual time (sec): cpu= 0.6 wall= 1.0
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================================================================================
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Calculation completed.
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.Delivered 1 WARNINGs and 0 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 3.4 wall= 3.8
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