mirror of https://gitlab.com/QEF/q-e.git
439 lines
22 KiB
Plaintext
439 lines
22 KiB
Plaintext
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Program CP v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:33:38
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Serial multi-threaded version, running on 4 processor cores
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Dumping input parameters
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Reading input from o2-us-para-pbe-1.in
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Job Title: O2 Crystal
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Atomic Pseudopotentials Parameters
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----------------------------------
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Reading pseudopotential for specie # 1 from file :
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/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/O.pbe-rrkjus.UPF
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file type is UPF v.1
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file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
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Main Simulation Parameters (from input)
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---------------------------------------
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Restart Mode = -1 from_scratch
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Number of MD Steps = 50
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Print out every 10 MD Steps
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Reads from unit = 53
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Writes to unit = 53
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MD Simulation time step = 12.00
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Electronic fictitious mass (emass) = 800.00
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emass cut-off = 1.80
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Simulation Cell Parameters (from input)
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external pressure = 0.00 [KBar]
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wmass (calculated) = 4432.73 [AU]
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ibrav = 14
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alat = 12.00000000
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a1 = 12.00000000 0.00000000 0.00000000
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a2 = 0.00000000 12.00000000 0.00000000
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a3 = 0.00000000 0.00000000 12.00000000
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b1 = 0.08333333 0.00000000 0.00000000
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b2 = 0.00000000 0.08333333 0.00000000
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b3 = 0.00000000 0.00000000 0.08333333
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omega = 1728.00000000
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Energy Cut-offs
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---------------
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Ecutwfc = 30.0 Ry, Ecutrho = 240.0 Ry, Ecuts = 120.0 Ry
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Gcutwfc = 10.5 , Gcutrho = 29.6 Gcuts = 20.9
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NOTA BENE: refg, mmx = 0.050000 5760
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Eigenvalues calculated without the kinetic term contribution
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Orthog. with lagrange multipliers : eps = 0.10E-08, max = 30
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verlet algorithm for electron dynamics
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with friction frice = 0.2000 , grease = 1.0000
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Electron dynamics : the temperature is not controlled
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initial random displacement of el. coordinates with amplitude= 0.020000
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Electronic states
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-----------------
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Local Spin Density calculation
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Number of Electrons= 12
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Spins up = 7, occupations:
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1.00 1.00 1.00 1.00 1.00 1.00 1.00
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Spins down = 5, occupations:
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1.00 1.00 1.00 1.00 1.00
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Exchange and correlations functionals
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-------------------------------------
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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Ions Simulation Parameters
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--------------------------
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Ions are not allowed to move
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Ionic position (from input)
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sorted by specie, and converted to real a.u. coordinates
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Species 1 atoms = 2 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
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3.260309 2.287244 5.163090
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3.260309 2.287244 7.479148
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Ionic position read from input file
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Cell Dynamics Parameters (from STDIN)
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-------------------------------------
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internal stress tensor calculated
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Starting cell generated from CELLDM
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Constant VOLUME Molecular dynamics
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cell parameters are not allowed to move
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Verbosity: iverbosity = 1
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Simulation dimensions initialization
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------------------------------------
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unit vectors of full simulation cell
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in real space: in reciprocal space (units 2pi/alat):
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1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
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2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
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3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 2749 1369 349 108671 38401 4801
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Real Mesh
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---------
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Global Dimensions Local Dimensions Processor Grid
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.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
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60 60 60 60 60 60 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 60 60 60
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Local number of cell to store the grid ( nrxx ) = 216000
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Number of x-y planes for each processors:
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nr3l = 60
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Smooth Real Mesh
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----------------
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Global Dimensions Local Dimensions Processor Grid
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.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
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45 45 45 45 45 45 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45
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Local number of cell to store the grid ( nrxx ) = 91125
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Number of x-y planes for each processors:
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nr3sl = 45
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Small Box Real Mesh
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-------------------
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Global Dimensions Local Dimensions Processor Grid
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.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
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24 24 24 24 24 24 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
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Local number of cell to store the grid ( nrxx ) = 13824
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unit vectors of box grid cell
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in real space: in reciprocal space:
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4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
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0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
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Reciprocal Space Mesh
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---------------------
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Large Mesh
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Global(ngm_g) MinLocal MaxLocal Average
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54336 54336 54336 54336.00
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Smooth Mesh
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Global(ngms_g) MinLocal MaxLocal Average
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19201 19201 19201 19201.00
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Wave function Mesh
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Global(ngw_g) MinLocal MaxLocal Average
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2401 2401 2401 2401.00
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Small box Mesh
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ngb = 3490 not distributed to processors
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System geometry initialization
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------------------------------
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ibrav = 14 cell parameters read from input file
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unit vectors of box grid cell
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in real space: in reciprocal space:
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4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
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0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
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Pseudopotentials initialization
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-------------------------------
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nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 3490 1 865 3
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qqq
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-0.1022 0.5410 0.0000 0.0000
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0.5410 -2.5883 0.0000 0.0000
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0.0000 0.0000 0.2297 0.2861
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0.0000 0.0000 0.2861 0.3565
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Common initialization
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Specie: 1
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1 indv= 1 ang. mom= 0
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2 indv= 2 ang. mom= 0
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3 indv= 3 ang. mom= 1
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4 indv= 3 ang. mom= 1
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5 indv= 3 ang. mom= 1
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6 indv= 4 ang. mom= 1
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7 indv= 4 ang. mom= 1
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8 indv= 4 ang. mom= 1
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dion
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0.4798 -1.3236 0.0000 0.0000
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-1.3236 2.2757 0.0000 0.0000
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0.0000 0.0000 0.6278 0.8512
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0.0000 0.0000 0.8512 1.1500
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Cell parameters from input file are used in electron mass preconditioning
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init_tpiba2= 0.27415568
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Short Legend and Physical Units in the Output
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---------------------------------------------
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NFI [int] - step index
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EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
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TEMPH [K] - Temperature of the fictitious cell dynamics
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TEMP [K] - Ionic temperature
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ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
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ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
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ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
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ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
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Wave Initialization: random initial wave-functions
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Occupation number from init
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spin = 1 nbnd = 7
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1.00 1.00 1.00 1.00 1.00 1.00 1.00
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spin = 2 nbnd = 5
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1.00 1.00 1.00 1.00 1.00
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formf: eself= 28.72384
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formf: vps(g=0)= -0.0087653 rhops(g=0)= -0.0034722
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formf: sum_g vps(g)= -2.4887968 sum_g rhops(g)= -0.5404975
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Delta V(G=0): 0.021817Ry, 0.593660eV
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from rhoofr: total integrated electronic density
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spin up
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in g-space = 7.000000 in r-space = 7.000000
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spin down
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in g-space = 5.000000 in r-space = 5.000000
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Total Electronic Pressure (GPa) 184.91763 0
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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1 2.544441253584065 0.0 0.00 11.231665727177 11.231665727177 11.231665727177 13.776106980761 0.0000 0.0000 0.0000 0.0000
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2 7.028304435212998 0.0 0.00 3.080352501796 3.080352501796 3.080352501796 10.108656937009 0.0000 0.0000 0.0000 0.0000
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3 10.603192624967038 0.0 0.00 -8.339735932317 -8.339735932317 -8.339735932317 2.263456692650 0.0000 0.0000 0.0000 0.0000
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4 10.386596832630541 0.0 0.00 -16.535428859522 -16.535428859522 -16.535428859522 -6.148832026891 0.0000 0.0000 0.0000 0.0000
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5 7.957969921127853 0.0 0.00 -21.225408151154 -21.225408151154 -21.225408151154 -13.267438230027 0.0000 0.0000 0.0000 0.0000
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6 5.698213093340295 0.0 0.00 -24.346802174791 -24.346802174791 -24.346802174791 -18.648589081450 0.0000 0.0000 0.0000 0.0000
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7 3.943425477904910 0.0 0.00 -26.395800550038 -26.395800550038 -26.395800550038 -22.452375072133 0.0000 0.0000 0.0000 0.0000
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8 2.632448817783268 0.0 0.00 -27.646024703783 -27.646024703783 -27.646024703783 -25.013575886000 0.0000 0.0000 0.0000 0.0000
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9 1.775538534440682 0.0 0.00 -28.508978428219 -28.508978428219 -28.508978428219 -26.733439893778 0.0000 0.0000 0.0000 0.0000
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10 1.272892014405903 0.0 0.00 -29.209566615746 -29.209566615746 -29.209566615746 -27.936674601340 0.0000 0.0000 0.0000 0.0000
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11 0.965625294009185 0.0 0.00 -29.793229444761 -29.793229444761 -29.793229444761 -28.827604150751 0.0000 0.0000 0.0000 0.0000
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12 0.744371172274949 0.0 0.00 -30.253525746614 -30.253525746614 -30.253525746614 -29.509154574339 0.0000 0.0000 0.0000 0.0000
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13 0.562615938322531 0.0 0.00 -30.590766310175 -30.590766310175 -30.590766310175 -30.028150371853 0.0000 0.0000 0.0000 0.0000
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14 0.410321439840864 0.0 0.00 -30.822479102542 -30.822479102542 -30.822479102542 -30.412157662702 0.0000 0.0000 0.0000 0.0000
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15 0.289606473156260 0.0 0.00 -30.976456748278 -30.976456748278 -30.976456748278 -30.686850275121 0.0000 0.0000 0.0000 0.0000
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16 0.201365324597364 0.0 0.00 -31.080404307183 -31.080404307183 -31.080404307183 -30.879038982585 0.0000 0.0000 0.0000 0.0000
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17 0.141319817801599 0.0 0.00 -31.154714347810 -31.154714347810 -31.154714347810 -31.013394530008 0.0000 0.0000 0.0000 0.0000
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18 0.101912069183665 0.0 0.00 -31.211069775609 -31.211069775609 -31.211069775609 -31.109157706425 0.0000 0.0000 0.0000 0.0000
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19 0.075725282223621 0.0 0.00 -31.255076895865 -31.255076895865 -31.255076895865 -31.179351613642 0.0000 0.0000 0.0000 0.0000
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20 0.057533334924267 0.0 0.00 -31.289605273980 -31.289605273980 -31.289605273980 -31.232071939056 0.0000 0.0000 0.0000 0.0000
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21 0.044449344948723 0.0 0.00 -31.316834969253 -31.316834969253 -31.316834969253 -31.272385624305 0.0000 0.0000 0.0000 0.0000
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22 0.035078664359823 0.0 0.00 -31.338869351723 -31.338869351723 -31.338869351723 -31.303790687364 0.0000 0.0000 0.0000 0.0000
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23 0.028639297984422 0.0 0.00 -31.357604106275 -31.357604106275 -31.357604106275 -31.328964808291 0.0000 0.0000 0.0000 0.0000
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24 0.024467678689278 0.0 0.00 -31.374467384540 -31.374467384540 -31.374467384540 -31.349999705851 0.0000 0.0000 0.0000 0.0000
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25 0.021893722742726 0.0 0.00 -31.390322553631 -31.390322553631 -31.390322553631 -31.368428830888 0.0000 0.0000 0.0000 0.0000
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26 0.020305685180663 0.0 0.00 -31.405561433193 -31.405561433193 -31.405561433193 -31.385255748012 0.0000 0.0000 0.0000 0.0000
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27 0.019240749898187 0.0 0.00 -31.420293532369 -31.420293532369 -31.420293532369 -31.401052782471 0.0000 0.0000 0.0000 0.0000
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28 0.018417835294768 0.0 0.00 -31.434522267254 -31.434522267254 -31.434522267254 -31.416104431959 0.0000 0.0000 0.0000 0.0000
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29 0.017705874431184 0.0 0.00 -31.448248324545 -31.448248324545 -31.448248324545 -31.430542450114 0.0000 0.0000 0.0000 0.0000
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30 0.017062263487475 0.0 0.00 -31.461499573454 -31.461499573454 -31.461499573454 -31.444437309966 0.0000 0.0000 0.0000 0.0000
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31 0.016478601488040 0.0 0.00 -31.474320480476 -31.474320480476 -31.474320480476 -31.457841878988 0.0000 0.0000 0.0000 0.0000
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32 0.015951252497421 0.0 0.00 -31.486754877624 -31.486754877624 -31.486754877624 -31.470803625127 0.0000 0.0000 0.0000 0.0000
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33 0.015474011954007 0.0 0.00 -31.498838771032 -31.498838771032 -31.498838771032 -31.483364759078 0.0000 0.0000 0.0000 0.0000
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34 0.015041090184494 0.0 0.00 -31.510603171713 -31.510603171713 -31.510603171713 -31.495562081529 0.0000 0.0000 0.0000 0.0000
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35 0.014650504172414 0.0 0.00 -31.522080043530 -31.522080043530 -31.522080043530 -31.507429539358 0.0000 0.0000 0.0000 0.0000
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36 0.014304068374229 0.0 0.00 -31.533305701257 -31.533305701257 -31.533305701257 -31.519001632882 0.0000 0.0000 0.0000 0.0000
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37 0.014004778793067 0.0 0.00 -31.544320087096 -31.544320087096 -31.544320087096 -31.530315308302 0.0000 0.0000 0.0000 0.0000
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38 0.013753781055048 0.0 0.00 -31.555163195947 -31.555163195947 -31.555163195947 -31.541409414892 0.0000 0.0000 0.0000 0.0000
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39 0.013548393333802 0.0 0.00 -31.565870591860 -31.565870591860 -31.565870591860 -31.552322198527 0.0000 0.0000 0.0000 0.0000
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40 0.013381505559177 0.0 0.00 -31.576469372587 -31.576469372587 -31.576469372587 -31.563087867028 0.0000 0.0000 0.0000 0.0000
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41 0.013242013238015 0.0 0.00 -31.586975185619 -31.586975185619 -31.586975185619 -31.573733172381 0.0000 0.0000 0.0000 0.0000
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42 0.013115831180169 0.0 0.00 -31.597390426910 -31.597390426910 -31.597390426910 -31.584274595730 0.0000 0.0000 0.0000 0.0000
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43 0.012987169882328 0.0 0.00 -31.607703645417 -31.607703645417 -31.607703645417 -31.594716475534 0.0000 0.0000 0.0000 0.0000
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44 0.012839895982808 0.0 0.00 -31.617890089885 -31.617890089885 -31.617890089885 -31.605050193902 0.0000 0.0000 0.0000 0.0000
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45 0.012658864159968 0.0 0.00 -31.627913318671 -31.627913318671 -31.627913318671 -31.615254454511 0.0000 0.0000 0.0000 0.0000
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46 0.012431119325308 0.0 0.00 -31.637727708555 -31.637727708555 -31.637727708555 -31.625296589230 0.0000 0.0000 0.0000 0.0000
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47 0.012146867795051 0.0 0.00 -31.647281614249 -31.647281614249 -31.647281614249 -31.635134746454 0.0000 0.0000 0.0000 0.0000
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48 0.011800132502271 0.0 0.00 -31.656520869024 -31.656520869024 -31.656520869024 -31.644720736522 0.0000 0.0000 0.0000 0.0000
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49 0.011389041146195 0.0 0.00 -31.665392295604 -31.665392295604 -31.665392295604 -31.654003254457 0.0000 0.0000 0.0000 0.0000
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* Physical Quantities at step: 50
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Pressure of Nuclei (GPa) 0.00000 50
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Pressure Total (GPa) 1.45051 50
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Spin contamination: s(s+1)= 2.01 (Slater) 2.01 (Becke) 2.00 (expected)
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total energy = -31.67384691668 Hartree a.u.
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kinetic energy = 13.34678 Hartree a.u.
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electrostatic energy = -28.31293 Hartree a.u.
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esr = 0.31950 Hartree a.u.
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eself = 28.72384 Hartree a.u.
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pseudopotential energy = -16.86562 Hartree a.u.
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n-l pseudopotential energy = 6.99035 Hartree a.u.
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exchange-correlation energy = -6.83243 Hartree a.u.
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average potential = 0.00000 Hartree a.u.
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Eigenvalues (eV), kp = 1 , spin = 1
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-32.89 -20.44 -13.87 -13.28 -13.02 -7.27 -6.38
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Eigenvalues (eV), kp = 1 , spin = 2
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-31.46 -18.56 -12.39 -11.46 -9.62
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Allocated memory (kb) = 110872
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CELL_PARAMETERS
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12.00000000 0.00000000 0.00000000
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0.00000000 12.00000000 0.00000000
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0.00000000 0.00000000 12.00000000
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System Density [g/cm^3] : 0.2075203704
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System Volume [A.U.^3] : 1728.0000000000
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Center of mass square displacement (a.u.): 0.000000
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Total stress (GPa)
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0.02081104 0.69265707 -0.28209886
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0.69265707 -0.56106314 0.10267836
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-0.28209980 0.10267868 4.89178494
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ATOMIC_POSITIONS
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O 0.32603090000000E+01 0.22872440000000E+01 0.51630900000000E+01
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O 0.32603090000000E+01 0.22872440000000E+01 0.74791480000000E+01
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ATOMIC_VELOCITIES
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O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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Forces acting on atoms (au):
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O 0.16414992988806E-01 -0.57063212120727E-02 -0.11061058357597E+00
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O -0.13061832804338E-01 0.81547877605112E-03 0.11874821150883E+00
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Partial temperatures (for each ionic specie)
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Species Temp (K) Mean Square Displacement (a.u.)
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1 0.00E+00 0.0000E+00
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50 0.010915740337841 0.0 0.00 -31.673846916682 -31.673846916682 -31.673846916682 -31.662931176344 0.0000 0.0000 0.0000 0.0000
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writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/o2_53.save
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restart file written in 0.195 sec.
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Averaged Physical Quantities
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accumulated this run
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ekinc : 1.15822 1.15822 (AU)
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ekin : 13.44787 13.44787 (AU)
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epot : -48.34856 -48.34856 (AU)
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total energy : -28.43715 -28.43715 (AU)
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temperature : 0.00000 0.00000 (K )
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enthalpy : -28.43715 -28.43715 (AU)
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econs : -28.43715 -28.43715 (AU)
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pressure : 12.16117 12.16117 (Gpa)
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volume : 1728.00000 1728.00000 (AU)
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Called by MAIN_LOOP:
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initialize : 5.61s CPU 1.97s WALL ( 1 calls)
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main_loop : 43.00s CPU 34.09s WALL ( 50 calls)
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cpr_total : 43.03s CPU 34.35s WALL ( 1 calls)
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Called by INIT_RUN:
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Called by CPR:
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cpr_md : 43.03s CPU 34.35s WALL ( 50 calls)
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move_electro : 41.63s CPU 33.37s WALL ( 50 calls)
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Called by move_electrons:
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rhoofr : 7.05s CPU 5.56s WALL ( 51 calls)
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vofrho : 29.24s CPU 25.78s WALL ( 51 calls)
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dforce : 3.50s CPU 1.03s WALL ( 306 calls)
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calphi : 0.11s CPU 0.03s WALL ( 51 calls)
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newd : 1.90s CPU 1.47s WALL ( 51 calls)
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nlfl : 0.00s CPU 0.00s WALL ( 51 calls)
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Called by ortho:
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ortho_iter : 0.04s CPU 0.01s WALL ( 102 calls)
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rsg : 0.00s CPU 0.00s WALL ( 102 calls)
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rhoset : 0.07s CPU 0.02s WALL ( 102 calls)
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sigset : 0.07s CPU 0.02s WALL ( 102 calls)
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tauset : 0.07s CPU 0.02s WALL ( 102 calls)
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ortho : 0.66s CPU 0.17s WALL ( 51 calls)
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updatc : 0.04s CPU 0.01s WALL ( 51 calls)
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Small boxes:
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rhov : 0.42s CPU 0.43s WALL ( 51 calls)
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fftb : 0.88s CPU 0.74s WALL ( 3162 calls)
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Low-level routines:
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prefor : 0.01s CPU 0.01s WALL ( 51 calls)
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nlfq : 0.61s CPU 0.15s WALL ( 51 calls)
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nlsm1 : 0.40s CPU 0.10s WALL ( 154 calls)
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nlsm2 : 0.60s CPU 0.15s WALL ( 51 calls)
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fft : 7.31s CPU 5.79s WALL ( 1173 calls)
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ffts : 0.67s CPU 0.23s WALL ( 102 calls)
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fftw : 3.51s CPU 1.31s WALL ( 918 calls)
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betagx : 2.71s CPU 0.70s WALL ( 1 calls)
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qradx : 1.54s CPU 0.40s WALL ( 1 calls)
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gram : 0.00s CPU 0.00s WALL ( 1 calls)
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nlinit : 4.69s CPU 1.22s WALL ( 1 calls)
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init_dim : 0.02s CPU 0.02s WALL ( 1 calls)
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newnlinit : 0.04s CPU 0.02s WALL ( 1 calls)
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from_scratch : 0.90s CPU 0.71s WALL ( 1 calls)
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strucf : 0.00s CPU 0.00s WALL ( 1 calls)
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calbec : 0.00s CPU 0.00s WALL ( 52 calls)
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CP : 48.68s CPU 36.36s WALL
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This run was terminated on: 23:34:15 2Mar2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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