mirror of https://gitlab.com/QEF/q-e.git
572 lines
46 KiB
Plaintext
572 lines
46 KiB
Plaintext
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Program CP v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:32: 2
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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 h2o-mt-blyp-3.in
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Job Title: Water Molecule
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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.blyp-mt.UPF
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file type is UPF v.1
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Reading pseudopotential for specie # 2 from file :
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/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/H.blyp-vbc.UPF
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file type is UPF v.1
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Main Simulation Parameters (from input)
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---------------------------------------
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Restart Mode = 1 restart
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Number of MD Steps = 200
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Print out every 100 MD Steps
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Reads from unit = 51
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Writes to unit = 51
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MD Simulation time step = 5.00
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Electronic fictitious mass (emass) = 400.00
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emass cut-off = 2.50
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Simulation Cell Parameters (from input)
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external pressure = 0.00 [KBar]
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wmass (calculated) = 2493.41 [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 = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry
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Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2
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NOTA BENE: refg, mmx = 0.050000 7680
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Eigenvalues calculated without the kinetic term contribution
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Orthog. with lagrange multipliers : eps = 0.10E-08, max = 300
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Electron dynamics with newton equations
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Electron dynamics : the temperature is not controlled
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Electronic states
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-----------------
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Number of Electrons= 8, of States = 4
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Occupation numbers :
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2.00 2.00 2.00 2.00
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Exchange and correlations functionals
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-------------------------------------
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Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0 0)
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Ions Simulation Parameters
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--------------------------
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Ions are allowed to move
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Ions dynamics with newton equations
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the temperature is computed for 6 degrees of freedom
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ion dynamics with fricp = 0.0000 and greasp = 1.0000
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Zero initial momentum for ions
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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 = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.)
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0.009900 0.009900 0.000000
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Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.)
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1.832500 -0.224300 -0.000100
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-0.224300 1.832500 0.000200
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Ionic position will be re-read from restart file
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NOT all atoms are allowed to move
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indx ..x.. ..y.. ..z..
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1 F F F
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Ionic temperature is not controlled
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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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Cell parameters will be re-read from restart file
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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 3673 3673 917 167037 167037 20815
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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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72 72 72 72 72 72 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
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Local number of cell to store the grid ( nrxx ) = 373248
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Number of x-y planes for each processors:
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nr3l = 72
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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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72 72 72 72 72 72 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
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Local number of cell to store the grid ( nrxx ) = 373248
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Number of x-y planes for each processors:
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nr3sl = 72
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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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83519 83519 83519 83519.00
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Smooth Mesh
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Global(ngms_g) MinLocal MaxLocal Average
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83519 83519 83519 83519.00
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Wave function Mesh
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Global(ngw_g) MinLocal MaxLocal Average
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10408 10408 10408 10408.00
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System geometry initialization
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------------------------------
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cell parameters read from restart file
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ibrav = 14 cell parameters
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cell at current step : h(t)
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12.00000 0.00000 0.00000
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0.00000 12.00000 0.00000
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0.00000 0.00000 12.00000
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cell at previous step : h(t-dt)
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12.00000 0.00000 0.00000
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0.00000 12.00000 0.00000
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0.00000 0.00000 12.00000
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Pseudopotentials initialization
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-------------------------------
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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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dion
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0.2253
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Specie: 2
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dion
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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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reading restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/h2o_51.save
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restart file read in 0.022 sec.
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Ionic velocities set to zero
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formf: eself= 18.94976
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formf: vps(g=0)= -0.0063239 rhops(g=0)= -0.0034722
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formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044
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formf: vps(g=0)= -0.0011896 rhops(g=0)= -0.0005787
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formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674
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Delta V(G=0): 0.009308Ry, 0.253295eV
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WARNING setting to ZERO ions, electrons and cell velocities without
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setting to ZERO all velocities could generate meaningles trajectories
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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131 0.000000674860367 0.0 0.18 -17.177392049358 -17.177392049358 -17.177390221981 -17.177389547120 0.0000 0.0000 0.0000 0.0000
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132 0.000000997833553 0.0 1.60 -17.177406788361 -17.177406788361 -17.177390637864 -17.177389640031 0.0000 0.0000 0.0000 0.0000
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133 0.000001418869289 0.0 4.30 -17.177434503669 -17.177434503669 -17.177391187385 -17.177389768516 0.0000 0.0000 0.0000 0.0000
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134 0.000002334426923 0.0 8.02 -17.177472912248 -17.177472912248 -17.177392167290 -17.177389832863 0.0000 0.0000 0.0000 0.0000
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135 0.000004708542637 0.0 12.44 -17.177519845227 -17.177519845227 -17.177394516852 -17.177389808309 0.0000 0.0000 0.0000 0.0000
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136 0.000010025976124 0.0 17.28 -17.177573796740 -17.177573796740 -17.177399742298 -17.177389716322 0.0000 0.0000 0.0000 0.0000
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137 0.000019842123330 0.0 22.28 -17.177633988654 -17.177633988654 -17.177409467635 -17.177389625512 0.0000 0.0000 0.0000 0.0000
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138 0.000035065774255 0.0 27.31 -17.177699928578 -17.177699928578 -17.177424703042 -17.177389637268 0.0000 0.0000 0.0000 0.0000
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139 0.000055318198283 0.0 32.30 -17.177770726610 -17.177770726610 -17.177445130367 -17.177389812168 0.0000 0.0000 0.0000 0.0000
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140 0.000078727306698 0.0 37.27 -17.177844681598 -17.177844681598 -17.177468879349 -17.177390152043 0.0000 0.0000 0.0000 0.0000
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141 0.000102319613843 0.0 42.28 -17.177919325895 -17.177919325895 -17.177492905311 -17.177390585697 0.0000 0.0000 0.0000 0.0000
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142 0.000122878347952 0.0 47.38 -17.177991926904 -17.177991926904 -17.177513879826 -17.177391001478 0.0000 0.0000 0.0000 0.0000
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143 0.000137911166170 0.0 52.60 -17.178060197519 -17.178060197519 -17.177529270976 -17.177391359810 0.0000 0.0000 0.0000 0.0000
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144 0.000146332810680 0.0 57.91 -17.178122632001 -17.178122632001 -17.177537969570 -17.177391636760 0.0000 0.0000 0.0000 0.0000
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145 0.000148624318587 0.0 63.17 -17.178178555824 -17.178178555824 -17.177540501245 -17.177391876927 0.0000 0.0000 0.0000 0.0000
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146 0.000146479321159 0.0 68.19 -17.178227723665 -17.178227723665 -17.177538621294 -17.177392141972 0.0000 0.0000 0.0000 0.0000
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147 0.000142152596054 0.0 72.71 -17.178269822732 -17.178269822732 -17.177534632166 -17.177392479570 0.0000 0.0000 0.0000 0.0000
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148 0.000137797855912 0.0 76.44 -17.178304079382 -17.178304079382 -17.177530638775 -17.177392840919 0.0000 0.0000 0.0000 0.0000
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149 0.000135010152311 0.0 79.12 -17.178329377555 -17.178329377555 -17.177528210523 -17.177393200370 0.0000 0.0000 0.0000 0.0000
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150 0.000134644337463 0.0 80.55 -17.178344482448 -17.178344482448 -17.177528140655 -17.177393496317 0.0000 0.0000 0.0000 0.0000
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151 0.000136850482736 0.0 80.63 -17.178348545904 -17.178348545904 -17.177530589064 -17.177393738581 0.0000 0.0000 0.0000 0.0000
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152 0.000141208383378 0.0 79.38 -17.178341266071 -17.178341266071 -17.177535069713 -17.177393861330 0.0000 0.0000 0.0000 0.0000
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153 0.000146868960875 0.0 76.94 -17.178323081018 -17.178323081018 -17.177540700922 -17.177393831961 0.0000 0.0000 0.0000 0.0000
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154 0.000152667024866 0.0 73.52 -17.178295130015 -17.178295130015 -17.177546429110 -17.177393762085 0.0000 0.0000 0.0000 0.0000
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155 0.000157226894164 0.0 69.40 -17.178258753842 -17.178258753842 -17.177550922978 -17.177393696084 0.0000 0.0000 0.0000 0.0000
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156 0.000159107565106 0.0 64.84 -17.178215208847 -17.178215208847 -17.177552713965 -17.177393606400 0.0000 0.0000 0.0000 0.0000
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157 0.000157013808161 0.0 60.09 -17.178165636318 -17.178165636318 -17.177550532345 -17.177393518536 0.0000 0.0000 0.0000 0.0000
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158 0.000150060550454 0.0 55.32 -17.178110975288 -17.178110975288 -17.177543465057 -17.177393404506 0.0000 0.0000 0.0000 0.0000
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159 0.000138030581348 0.0 50.65 -17.178052190200 -17.178052190200 -17.177531283705 -17.177393253123 0.0000 0.0000 0.0000 0.0000
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160 0.000121534985240 0.0 46.15 -17.177990470363 -17.177990470363 -17.177514610550 -17.177393075564 0.0000 0.0000 0.0000 0.0000
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161 0.000101994446037 0.0 41.82 -17.177927328244 -17.177927328244 -17.177494881595 -17.177392887149 0.0000 0.0000 0.0000 0.0000
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162 0.000081403796824 0.0 37.63 -17.177864584926 -17.177864584926 -17.177474135086 -17.177392731289 0.0000 0.0000 0.0000 0.0000
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163 0.000061915309690 0.0 33.57 -17.177804130360 -17.177804130360 -17.177454552458 -17.177392637148 0.0000 0.0000 0.0000 0.0000
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164 0.000045355368603 0.0 29.62 -17.177747635664 -17.177747635664 -17.177437964323 -17.177392608954 0.0000 0.0000 0.0000 0.0000
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165 0.000032831615649 0.0 25.79 -17.177696384298 -17.177696384298 -17.177425518985 -17.177392687369 0.0000 0.0000 0.0000 0.0000
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166 0.000024566899849 0.0 22.15 -17.177651077897 -17.177651077897 -17.177417394130 -17.177392827230 0.0000 0.0000 0.0000 0.0000
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167 0.000020013175099 0.0 18.78 -17.177612068594 -17.177612068594 -17.177413019419 -17.177393006244 0.0000 0.0000 0.0000 0.0000
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168 0.000018184304628 0.0 15.81 -17.177579525782 -17.177579525782 -17.177411320500 -17.177393136195 0.0000 0.0000 0.0000 0.0000
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169 0.000018056607745 0.0 13.39 -17.177553859285 -17.177553859285 -17.177411292483 -17.177393235875 0.0000 0.0000 0.0000 0.0000
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170 0.000018868329119 0.0 11.64 -17.177535671190 -17.177535671190 -17.177412145630 -17.177393277301 0.0000 0.0000 0.0000 0.0000
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171 0.000020215143459 0.0 10.69 -17.177525757724 -17.177525757724 -17.177413505122 -17.177393289979 0.0000 0.0000 0.0000 0.0000
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172 0.000021953772898 0.0 10.61 -17.177524806969 -17.177524806969 -17.177415270596 -17.177393316823 0.0000 0.0000 0.0000 0.0000
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173 0.000024025233984 0.0 11.42 -17.177533071524 -17.177533071524 -17.177417383805 -17.177393358571 0.0000 0.0000 0.0000 0.0000
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174 0.000026337346941 0.0 13.11 -17.177550291957 -17.177550291957 -17.177419766119 -17.177393428772 0.0000 0.0000 0.0000 0.0000
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175 0.000028788022523 0.0 15.61 -17.177575760974 -17.177575760974 -17.177422320713 -17.177393532690 0.0000 0.0000 0.0000 0.0000
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176 0.000031402496354 0.0 18.82 -17.177608490315 -17.177608490315 -17.177424982248 -17.177393579751 0.0000 0.0000 0.0000 0.0000
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177 0.000034469744803 0.0 22.64 -17.177647701773 -17.177647701773 -17.177428065273 -17.177393595529 0.0000 0.0000 0.0000 0.0000
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178 0.000038550611071 0.0 26.96 -17.177692831735 -17.177692831735 -17.177432131377 -17.177393580766 0.0000 0.0000 0.0000 0.0000
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179 0.000044301265895 0.0 31.65 -17.177743568556 -17.177743568556 -17.177437918954 -17.177393617688 0.0000 0.0000 0.0000 0.0000
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180 0.000052172333188 0.0 36.64 -17.177799417814 -17.177799417814 -17.177445845342 -17.177393673008 0.0000 0.0000 0.0000 0.0000
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181 0.000062130935187 0.0 41.85 -17.177859600036 -17.177859600036 -17.177455890132 -17.177393759197 0.0000 0.0000 0.0000 0.0000
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182 0.000073556212327 0.0 47.21 -17.177922882383 -17.177922882383 -17.177467456761 -17.177393900549 0.0000 0.0000 0.0000 0.0000
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183 0.000085377797390 0.0 52.66 -17.177987517163 -17.177987517163 -17.177479375065 -17.177393997268 0.0000 0.0000 0.0000 0.0000
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184 0.000096400734941 0.0 58.14 -17.178051710773 -17.178051710773 -17.177490454793 -17.177394054058 0.0000 0.0000 0.0000 0.0000
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185 0.000105669743776 0.0 63.57 -17.178113712883 -17.178113712883 -17.177499664334 -17.177393994590 0.0000 0.0000 0.0000 0.0000
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186 0.000112714930964 0.0 68.87 -17.178172205626 -17.178172205626 -17.177506597664 -17.177393882733 0.0000 0.0000 0.0000 0.0000
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187 0.000117591208411 0.0 73.91 -17.178226030402 -17.178226030402 -17.177511250123 -17.177393658915 0.0000 0.0000 0.0000 0.0000
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188 0.000120733017768 0.0 78.55 -17.178274332647 -17.178274332647 -17.177514167989 -17.177393434971 0.0000 0.0000 0.0000 0.0000
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189 0.000122727862500 0.0 82.64 -17.178316065276 -17.178316065276 -17.177515902034 -17.177393174172 0.0000 0.0000 0.0000 0.0000
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190 0.000124126994153 0.0 85.99 -17.178350169502 -17.178350169502 -17.177517081796 -17.177392954802 0.0000 0.0000 0.0000 0.0000
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191 0.000125360998873 0.0 88.45 -17.178375406156 -17.178375406156 -17.177518093269 -17.177392732270 0.0000 0.0000 0.0000 0.0000
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192 0.000126749110965 0.0 89.88 -17.178390651852 -17.178390651852 -17.177519196125 -17.177392447014 0.0000 0.0000 0.0000 0.0000
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193 0.000128534287466 0.0 90.18 -17.178395248167 -17.178395248167 -17.177520699488 -17.177392165201 0.0000 0.0000 0.0000 0.0000
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194 0.000130877070182 0.0 89.31 -17.178388939560 -17.178388939560 -17.177522765766 -17.177391888696 0.0000 0.0000 0.0000 0.0000
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195 0.000133785065377 0.0 87.28 -17.178371952113 -17.178371952113 -17.177525423082 -17.177391638017 0.0000 0.0000 0.0000 0.0000
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196 0.000137011868443 0.0 84.19 -17.178344837850 -17.178344837850 -17.177528426487 -17.177391414618 0.0000 0.0000 0.0000 0.0000
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197 0.000139994680862 0.0 80.15 -17.178308314422 -17.178308314422 -17.177531195689 -17.177391201009 0.0000 0.0000 0.0000 0.0000
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198 0.000141891612402 0.0 75.34 -17.178263211973 -17.178263211973 -17.177532921688 -17.177391030076 0.0000 0.0000 0.0000 0.0000
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writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/h2o_51.save
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restart file written in 0.052 sec.
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writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/h2o_51.save
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restart file written in 0.043 sec.
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318 0.000135312792622 0.0 75.37 -17.178273485919 -17.178273485919 -17.177528782403 -17.177393469611 0.0000 0.0000 0.0000 0.0000
|
|
319 0.000131888125406 0.0 73.13 -17.178248557969 -17.178248557969 -17.177525412041 -17.177393523915 0.0000 0.0000 0.0000 0.0000
|
|
320 0.000127585679060 0.0 70.08 -17.178214663461 -17.178214663461 -17.177521135338 -17.177393549659 0.0000 0.0000 0.0000 0.0000
|
|
321 0.000122522550521 0.0 66.30 -17.178172827070 -17.178172827070 -17.177516034552 -17.177393512001 0.0000 0.0000 0.0000 0.0000
|
|
322 0.000116740779903 0.0 61.93 -17.178124276410 -17.178124276410 -17.177510176430 -17.177393435650 0.0000 0.0000 0.0000 0.0000
|
|
323 0.000110177433802 0.0 57.09 -17.178070333201 -17.178070333201 -17.177503585199 -17.177393407765 0.0000 0.0000 0.0000 0.0000
|
|
324 0.000102695438465 0.0 51.93 -17.178012143738 -17.178012143738 -17.177496058150 -17.177393362711 0.0000 0.0000 0.0000 0.0000
|
|
325 0.000094176625529 0.0 46.56 -17.177950925665 -17.177950925665 -17.177487488453 -17.177393311828 0.0000 0.0000 0.0000 0.0000
|
|
326 0.000084640491985 0.0 41.12 -17.177887958451 -17.177887958451 -17.177477912977 -17.177393272485 0.0000 0.0000 0.0000 0.0000
|
|
327 0.000074329904364 0.0 35.73 -17.177824615792 -17.177824615792 -17.177467577927 -17.177393248022 0.0000 0.0000 0.0000 0.0000
|
|
328 0.000063715271005 0.0 30.49 -17.177762370729 -17.177762370729 -17.177456952485 -17.177393237214 0.0000 0.0000 0.0000 0.0000
|
|
329 0.000053404472948 0.0 25.48 -17.177702763375 -17.177702763375 -17.177446684067 -17.177393279594 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 330
|
|
Pressure of Nuclei (GPa) 0.00238 330
|
|
Pressure Total (GPa) -0.40672 330
|
|
|
|
|
|
total energy = -17.17764715677 Hartree a.u.
|
|
kinetic energy = 12.54212 Hartree a.u.
|
|
electrostatic energy = -18.19786 Hartree a.u.
|
|
esr = 0.12975 Hartree a.u.
|
|
eself = 18.94976 Hartree a.u.
|
|
pseudopotential energy = -9.28941 Hartree a.u.
|
|
n-l pseudopotential energy = 1.95857 Hartree a.u.
|
|
exchange-correlation energy = -4.19107 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-24.57 -12.70 -8.81 -6.89
|
|
|
|
Allocated memory (kb) = 79992
|
|
|
|
CELL_PARAMETERS
|
|
12.00000000 0.00000000 0.00000000
|
|
0.00000000 12.00000000 0.00000000
|
|
0.00000000 0.00000000 12.00000000
|
|
|
|
System Density [g/cm^3] : 0.1167302083
|
|
|
|
|
|
System Volume [A.U.^3] : 1728.0000000000
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.000052
|
|
|
|
Total stress (GPa)
|
|
-0.80155335 0.28792143 -0.04331151
|
|
0.28792143 -0.31289164 0.02156568
|
|
-0.04331151 0.02156568 -0.10572447
|
|
ATOMIC_POSITIONS
|
|
O 0.99000000000000E-02 0.99000000000000E-02 0.00000000000000E+00
|
|
H 0.18556423574242E+01 -0.33573714001624E+00 0.11140542880166E+00
|
|
H -0.19283910631384E+00 0.18373361502353E+01 -0.60755563543959E-01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
H 0.44873078864450E-03 -0.27300071548761E-04 0.37699003368095E-04
|
|
H 0.23940782297024E-04 0.16110857695775E-03 -0.12687186252634E-04
|
|
|
|
Forces acting on atoms (au):
|
|
O 0.11696227100949E-01 -0.43591210194984E-02 0.74002137860700E-03
|
|
H -0.18222410315244E-01 0.75282833925178E-02 -0.11203914813861E-02
|
|
H 0.41562489089440E-02 -0.34975921070212E-02 0.22446530233900E-03
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 2.29E+00 5.2162E-05
|
|
2 1.97E+01 1.4171E-02
|
|
330 0.000043991056833 0.0 20.80 -17.177647156769 -17.177647156769 -17.177437327787 -17.177393336730 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/h2o_51.save
|
|
restart file written in 0.045 sec.
|
|
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.13553 0.00008 (AU)
|
|
ekin : 12.21063 12.59687 (AU)
|
|
epot : -30.68033 -31.73233 (AU)
|
|
total energy : -16.44908 -17.17792 (AU)
|
|
temperature : 26.97680 44.51172 (K )
|
|
enthalpy : -16.44908 -17.17792 (AU)
|
|
econs : -16.44881 -17.17748 (AU)
|
|
pressure : 2.14677 -0.10477 (Gpa)
|
|
volume : 1728.00000 1728.00000 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 0.49s CPU 0.21s WALL ( 1 calls)
|
|
main_loop : 85.65s CPU 47.45s WALL ( 200 calls)
|
|
cpr_total : 85.76s CPU 47.76s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
init_readfil : 0.05s CPU 0.05s WALL ( 1 calls)
|
|
|
|
Called by CPR:
|
|
cpr_md : 85.76s CPU 47.76s WALL ( 200 calls)
|
|
move_electro : 82.70s CPU 46.64s WALL ( 200 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 13.31s CPU 7.84s WALL ( 200 calls)
|
|
vofrho : 60.00s CPU 32.91s WALL ( 200 calls)
|
|
dforce : 8.41s CPU 5.64s WALL ( 400 calls)
|
|
calphi : 0.11s CPU 0.03s WALL ( 200 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 200 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 0.03s CPU 0.01s WALL ( 200 calls)
|
|
rsg : 0.01s CPU 0.00s WALL ( 200 calls)
|
|
rhoset : 0.27s CPU 0.07s WALL ( 200 calls)
|
|
sigset : 0.27s CPU 0.07s WALL ( 200 calls)
|
|
tauset : 0.26s CPU 0.07s WALL ( 200 calls)
|
|
ortho : 0.85s CPU 0.21s WALL ( 200 calls)
|
|
updatc : 0.18s CPU 0.04s WALL ( 200 calls)
|
|
|
|
Small boxes:
|
|
|
|
Low-level routines:
|
|
prefor : 0.05s CPU 0.01s WALL ( 401 calls)
|
|
nlfq : 0.31s CPU 0.08s WALL ( 200 calls)
|
|
nlsm1 : 0.09s CPU 0.02s WALL ( 201 calls)
|
|
nlsm2 : 0.30s CPU 0.08s WALL ( 200 calls)
|
|
fft : 18.41s CPU 14.20s WALL ( 1600 calls)
|
|
ffts : 5.30s CPU 3.61s WALL ( 400 calls)
|
|
fftw : 8.79s CPU 6.77s WALL ( 1200 calls)
|
|
betagx : 0.15s CPU 0.04s WALL ( 1 calls)
|
|
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
nlinit : 0.40s CPU 0.10s WALL ( 1 calls)
|
|
init_dim : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
newnlinit : 0.01s CPU 0.00s WALL ( 1 calls)
|
|
from_restart : 0.04s CPU 0.03s WALL ( 1 calls)
|
|
strucf : 0.36s CPU 0.10s WALL ( 201 calls)
|
|
calbec : 0.09s CPU 0.02s WALL ( 201 calls)
|
|
|
|
|
|
|
|
CP : 1m26.26s CPU 0m47.98s WALL
|
|
|
|
|
|
This run was terminated on: 23:32:50 2Mar2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
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