mirror of https://gitlab.com/QEF/q-e.git
581 lines
46 KiB
Plaintext
581 lines
46 KiB
Plaintext
RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input h2o-mt-blyp-3.in
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Program CP v.6.5 starts on 24Apr2020 at 20:23:12
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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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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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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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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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Fft bands division: nmany = 1
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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/giannozz/q-e-pseudolib/test-suite/..//pseudo/O.blyp-mt.UPF
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file type is UPF v.2
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Reading pseudopotential for specie # 2 from file :
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/home/giannozz/q-e-pseudolib/test-suite/..//pseudo/H.blyp-vbc.UPF
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file type is UPF v.2
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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
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( 1 3 1 3 0 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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| 72, 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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| 72, 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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Matrix Multiplication Performances
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ortho mmul, time for parallel driver = 0.00000 with 1 procs
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Constraints matrixes will be distributed block like on
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ortho sub-group = 1* 1 procs
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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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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: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232
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formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232
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formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232
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formf: vps(g=0)= -0.0060616 rhops(g=0)= -0.0031806
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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: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539
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formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539
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formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539
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formf: vps(g=0)= -0.0011390 rhops(g=0)= -0.0005301
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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 0.000000715039461 0.0 0.46 -17.174581512657 -17.174581512657 -17.174577019392 -17.174576304353 0.0000 0.0000 0.0000 0.0000
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132 0.000001047773768 0.0 4.08 -17.174617376969 -17.174617376969 -17.174577497110 -17.174576449336 0.0000 0.0000 0.0000 0.0000
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133 0.000001589731773 0.0 11.02 -17.174686086956 -17.174686086956 -17.174578230858 -17.174576641126 0.0000 0.0000 0.0000 0.0000
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134 0.000003247537377 0.0 20.80 -17.174783475821 -17.174783475821 -17.174579946877 -17.174576699340 0.0000 0.0000 0.0000 0.0000
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135 0.000008177587650 0.0 32.80 -17.174905619534 -17.174905619534 -17.174584692042 -17.174576514455 0.0000 0.0000 0.0000 0.0000
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136 0.000019758203836 0.0 46.42 -17.175050059838 -17.175050059838 -17.174595911005 -17.174576152801 0.0000 0.0000 0.0000 0.0000
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137 0.000041721008378 0.0 61.16 -17.175215810182 -17.175215810182 -17.174617454484 -17.174575733476 0.0000 0.0000 0.0000 0.0000
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138 0.000076654367497 0.0 76.71 -17.175402564721 -17.175402564721 -17.174652156619 -17.174575502251 0.0000 0.0000 0.0000 0.0000
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139 0.000124535615164 0.0 92.94 -17.175609109919 -17.175609109919 -17.174700081545 -17.174575545930 0.0000 0.0000 0.0000 0.0000
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140 0.000182046452431 0.0 109.88 -17.175832446464 -17.175832446464 -17.174757929235 -17.174575882782 0.0000 0.0000 0.0000 0.0000
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141 0.000243105698629 0.0 127.67 -17.176067615117 -17.176067615117 -17.174819492473 -17.174576386774 0.0000 0.0000 0.0000 0.0000
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142 0.000300489861675 0.0 146.43 -17.176308525786 -17.176308525786 -17.174877323146 -17.174576833284 0.0000 0.0000 0.0000 0.0000
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143 0.000347911561481 0.0 166.23 -17.176549298065 -17.176549298065 -17.174924967071 -17.174577055510 0.0000 0.0000 0.0000 0.0000
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144 0.000381746136526 0.0 186.96 -17.176785270686 -17.176785270686 -17.174958778933 -17.174577032797 0.0000 0.0000 0.0000 0.0000
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145 0.000401803470523 0.0 208.31 -17.177013113733 -17.177013113733 -17.174978608493 -17.174576805023 0.0000 0.0000 0.0000 0.0000
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146 0.000410990143905 0.0 229.70 -17.177230312732 -17.177230312732 -17.174987494877 -17.174576504733 0.0000 0.0000 0.0000 0.0000
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147 0.000414154053159 0.0 250.34 -17.177434127232 -17.177434127232 -17.174990375841 -17.174576221788 0.0000 0.0000 0.0000 0.0000
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148 0.000416635439110 0.0 269.31 -17.177620947182 -17.177620947182 -17.174992716413 -17.174576080974 0.0000 0.0000 0.0000 0.0000
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149 0.000423014351949 0.0 285.64 -17.177785888437 -17.177785888437 -17.174998989909 -17.174575975557 0.0000 0.0000 0.0000 0.0000
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150 0.000436313173471 0.0 298.49 -17.177923666049 -17.177923666049 -17.175012255729 -17.174575942555 0.0000 0.0000 0.0000 0.0000
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151 0.000457661839341 0.0 307.22 -17.178029170749 -17.178029170749 -17.175033538102 -17.174575876263 0.0000 0.0000 0.0000 0.0000
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152 0.000486285305063 0.0 311.52 -17.178098491762 -17.178098491762 -17.175062024118 -17.174575738813 0.0000 0.0000 0.0000 0.0000
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153 0.000519656888629 0.0 311.41 -17.178129366695 -17.178129366695 -17.175095248835 -17.174575591947 0.0000 0.0000 0.0000 0.0000
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154 0.000553764706600 0.0 307.22 -17.178120903582 -17.178120903582 -17.175129153069 -17.174575388362 0.0000 0.0000 0.0000 0.0000
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155 0.000583530291916 0.0 299.48 -17.178073452589 -17.178073452589 -17.175158777358 -17.174575247067 0.0000 0.0000 0.0000 0.0000
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156 0.000603451346269 0.0 288.84 -17.177987844267 -17.177987844267 -17.175178583867 -17.174575132521 0.0000 0.0000 0.0000 0.0000
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157 0.000608484698156 0.0 275.94 -17.177865352713 -17.177865352713 -17.175183501599 -17.174575016901 0.0000 0.0000 0.0000 0.0000
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158 0.000595053991887 0.0 261.34 -17.177707821883 -17.177707821883 -17.175169905790 -17.174574851799 0.0000 0.0000 0.0000 0.0000
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159 0.000561944073996 0.0 245.45 -17.177517987770 -17.177517987770 -17.175136420233 -17.174574476159 0.0000 0.0000 0.0000 0.0000
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160 0.000510808020622 0.0 228.53 -17.177300161960 -17.177300161960 -17.175084662301 -17.174573854280 0.0000 0.0000 0.0000 0.0000
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161 0.000446067686900 0.0 210.75 -17.177060407971 -17.177060407971 -17.175019103185 -17.174573035498 0.0000 0.0000 0.0000 0.0000
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162 0.000374145150012 0.0 192.20 -17.176806318112 -17.176806318112 -17.174946255628 -17.174572110478 0.0000 0.0000 0.0000 0.0000
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163 0.000302181905226 0.0 173.00 -17.176546399282 -17.176546399282 -17.174873341208 -17.174571159302 0.0000 0.0000 0.0000 0.0000
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164 0.000236584063469 0.0 153.37 -17.176289343405 -17.176289343405 -17.174806873331 -17.174570289268 0.0000 0.0000 0.0000 0.0000
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165 0.000181821659747 0.0 133.67 -17.176043298960 -17.176043298960 -17.174751426658 -17.174569604999 0.0000 0.0000 0.0000 0.0000
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166 0.000139841244633 0.0 114.40 -17.175815352286 -17.175815352286 -17.174708923029 -17.174569081785 0.0000 0.0000 0.0000 0.0000
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167 0.000110239260805 0.0 96.25 -17.175611571104 -17.175611571104 -17.174678847820 -17.174568608559 0.0000 0.0000 0.0000 0.0000
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168 0.000091066939481 0.0 79.96 -17.175437457258 -17.175437457258 -17.174659226161 -17.174568159222 0.0000 0.0000 0.0000 0.0000
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169 0.000079912431114 0.0 66.31 -17.175298157991 -17.175298157991 -17.174647610959 -17.174567698527 0.0000 0.0000 0.0000 0.0000
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170 0.000074832962530 0.0 56.00 -17.175198555542 -17.175198555542 -17.174642046901 -17.174567213938 0.0000 0.0000 0.0000 0.0000
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171 0.000074820958387 0.0 49.57 -17.175143004765 -17.175143004765 -17.174641605854 -17.174566784895 0.0000 0.0000 0.0000 0.0000
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172 0.000079734216040 0.0 47.36 -17.175134611638 -17.175134611638 -17.174646238063 -17.174566503847 0.0000 0.0000 0.0000 0.0000
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173 0.000089871314886 0.0 49.45 -17.175174496751 -17.175174496751 -17.174656295456 -17.174566424141 0.0000 0.0000 0.0000 0.0000
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174 0.000105503881774 0.0 55.71 -17.175261417098 -17.175261417098 -17.174672087741 -17.174566583860 0.0000 0.0000 0.0000 0.0000
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175 0.000126630205700 0.0 65.78 -17.175391754230 -17.175391754230 -17.174693534065 -17.174566903859 0.0000 0.0000 0.0000 0.0000
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176 0.000153022077143 0.0 79.17 -17.175560172463 -17.175560172463 -17.174720311980 -17.174567289903 0.0000 0.0000 0.0000 0.0000
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177 0.000184428549048 0.0 95.30 -17.175760422154 -17.175760422154 -17.174752090017 -17.174567661468 0.0000 0.0000 0.0000 0.0000
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178 0.000220698839895 0.0 113.54 -17.175986127642 -17.175986127642 -17.174788781752 -17.174568082913 0.0000 0.0000 0.0000 0.0000
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179 0.000261651099322 0.0 133.27 -17.176230853924 -17.176230853924 -17.174830184452 -17.174568533352 0.0000 0.0000 0.0000 0.0000
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180 0.000306703934214 0.0 153.92 -17.176488178119 -17.176488178119 -17.174875762814 -17.174569058880 0.0000 0.0000 0.0000 0.0000
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181 0.000354474193662 0.0 174.93 -17.176751403238 -17.176751403238 -17.174924218861 -17.174569744668 0.0000 0.0000 0.0000 0.0000
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182 0.000402613081300 0.0 195.83 -17.177013258595 -17.177013258595 -17.174973172982 -17.174570559901 0.0000 0.0000 0.0000 0.0000
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183 0.000448048510559 0.0 216.16 -17.177266190555 -17.177266190555 -17.175019526567 -17.174571478056 0.0000 0.0000 0.0000 0.0000
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184 0.000487589971978 0.0 235.52 -17.177502690708 -17.177502690708 -17.175059913332 -17.174572323360 0.0000 0.0000 0.0000 0.0000
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185 0.000518661311047 0.0 253.49 -17.177716209127 -17.177716209127 -17.175091745362 -17.174573084051 0.0000 0.0000 0.0000 0.0000
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186 0.000539856225250 0.0 269.70 -17.177901384184 -17.177901384184 -17.175113546024 -17.174573689799 0.0000 0.0000 0.0000 0.0000
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187 0.000551105881002 0.0 283.76 -17.178054330880 -17.178054330880 -17.175125278273 -17.174574172392 0.0000 0.0000 0.0000 0.0000
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188 0.000553447513156 0.0 295.28 -17.178172389847 -17.178172389847 -17.175128047032 -17.174574599519 0.0000 0.0000 0.0000 0.0000
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189 0.000548557206203 0.0 303.91 -17.178253708257 -17.178253708257 -17.175123538308 -17.174574981102 0.0000 0.0000 0.0000 0.0000
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190 0.000538279490198 0.0 309.35 -17.178297059983 -17.178297059983 -17.175113612457 -17.174575332966 0.0000 0.0000 0.0000 0.0000
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191 0.000524322575605 0.0 311.34 -17.178301793946 -17.178301793946 -17.175099970455 -17.174575647879 0.0000 0.0000 0.0000 0.0000
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writing restart file (with schema): ./h2o_51.save/
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restart : 0.01s CPU 0.01s WALL ( 1 calls)
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writing restart file (with schema): ./h2o_51.save/
|
|
restart : 0.01s CPU 0.02s WALL ( 2 calls)
|
|
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|
|
312 0.000372874908248 0.0 207.59 -17.177031543028 -17.177031543028 -17.174949390775 -17.174576515866 0.0000 0.0000 0.0000 0.0000
|
|
313 0.000407368542903 0.0 224.44 -17.177231189697 -17.177231189697 -17.174983905649 -17.174576537106 0.0000 0.0000 0.0000 0.0000
|
|
314 0.000437975793713 0.0 240.07 -17.177414527153 -17.177414527153 -17.175014593698 -17.174576617904 0.0000 0.0000 0.0000 0.0000
|
|
315 0.000464027443845 0.0 254.08 -17.177576896073 -17.177576896073 -17.175040742896 -17.174576715452 0.0000 0.0000 0.0000 0.0000
|
|
316 0.000485171978036 0.0 266.03 -17.177713733664 -17.177713733664 -17.175061935968 -17.174576763990 0.0000 0.0000 0.0000 0.0000
|
|
317 0.000501434186729 0.0 275.51 -17.177820949728 -17.177820949728 -17.175078187649 -17.174576753462 0.0000 0.0000 0.0000 0.0000
|
|
318 0.000513172185757 0.0 282.14 -17.177895156336 -17.177895156336 -17.175089870775 -17.174576698589 0.0000 0.0000 0.0000 0.0000
|
|
319 0.000520905760063 0.0 285.60 -17.177933737183 -17.177933737183 -17.175097463299 -17.174576557539 0.0000 0.0000 0.0000 0.0000
|
|
320 0.000525052960589 0.0 285.66 -17.177935064947 -17.177935064947 -17.175101476766 -17.174576423805 0.0000 0.0000 0.0000 0.0000
|
|
321 0.000525658379818 0.0 282.22 -17.177898170850 -17.177898170850 -17.175101917443 -17.174576259063 0.0000 0.0000 0.0000 0.0000
|
|
322 0.000522228308628 0.0 275.30 -17.177822812879 -17.177822812879 -17.175098257345 -17.174576029036 0.0000 0.0000 0.0000 0.0000
|
|
323 0.000513760496555 0.0 265.05 -17.177709572115 -17.177709572115 -17.175089552139 -17.174575791642 0.0000 0.0000 0.0000 0.0000
|
|
324 0.000498994149674 0.0 251.74 -17.177559744201 -17.177559744201 -17.175074456338 -17.174575462188 0.0000 0.0000 0.0000 0.0000
|
|
325 0.000476819947336 0.0 235.71 -17.177375776877 -17.177375776877 -17.175051851172 -17.174575031224 0.0000 0.0000 0.0000 0.0000
|
|
326 0.000446718342782 0.0 217.39 -17.177161352261 -17.177161352261 -17.175021139678 -17.174574421335 0.0000 0.0000 0.0000 0.0000
|
|
327 0.000409073115085 0.0 197.27 -17.176921646562 -17.176921646562 -17.174982700712 -17.174573627597 0.0000 0.0000 0.0000 0.0000
|
|
328 0.000365243542208 0.0 175.86 -17.176663256342 -17.176663256342 -17.174937963317 -17.174572719775 0.0000 0.0000 0.0000 0.0000
|
|
329 0.000317368488039 0.0 153.70 -17.176393841600 -17.176393841600 -17.174889143283 -17.174571774795 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 330
|
|
Pressure of Nuclei (GPa) 0.01456 330
|
|
Pressure Total (GPa) 0.45755 330
|
|
|
|
|
|
total energy = -17.17612164685 Hartree a.u.
|
|
kinetic energy = 12.72907 Hartree a.u.
|
|
electrostatic energy = -18.16447 Hartree a.u.
|
|
esr = 0.17770 Hartree a.u.
|
|
eself = 18.94976 Hartree a.u.
|
|
pseudopotential energy = -9.44558 Hartree a.u.
|
|
n-l pseudopotential energy = 1.93746 Hartree a.u.
|
|
exchange-correlation energy = -4.23260 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-24.99 -13.20 -8.78 -6.93
|
|
|
|
|
|
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.): 0.000109
|
|
|
|
Total stress (GPa)
|
|
0.17472365 -0.12609675 -0.01630155
|
|
-0.12609675 1.23276741 0.02870704
|
|
-0.01630155 0.02870704 -0.03485594
|
|
ATOMIC_POSITIONS
|
|
O 0.99000000000000E-02 0.99000000000000E-02 0.00000000000000E+00
|
|
H 0.17942001476807E+01 -0.29065589617702E+00 -0.87673421250224E-01
|
|
H -0.26409679073351E+00 0.17345576420489E+01 0.42148044629486E-01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
H -0.21173336556956E-03 0.25771436679150E-03 0.35136354870707E-05
|
|
H 0.40063993531433E-03 -0.10652983329207E-02 -0.28970692658452E-04
|
|
|
|
Forces acting on atoms (au):
|
|
O -0.42452973852802E-02 -0.43034589586574E-01 -0.51697911498427E-03
|
|
H 0.74244171854557E-02 0.28067061488030E-02 -0.34235883600167E-03
|
|
H -0.24771130512406E-02 0.39670222192931E-01 0.85815555101372E-03
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 6.52E+00 1.0856E-04
|
|
2 1.28E+02 1.1392E-02
|
|
330 0.000267975256853 0.0 131.36 -17.176121646851 -17.176121646851 -17.174838814366 -17.174570839110 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file (with schema): ./h2o_51.save/
|
|
restart : 0.01s CPU 0.03s WALL ( 3 calls)
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.12835 0.00030 (AU)
|
|
ekin : 12.14143 12.58284 (AU)
|
|
epot : -30.70680 -31.71872 (AU)
|
|
total energy : -16.52097 -17.17653 (AU)
|
|
temperature : 101.04779 166.72885 (K )
|
|
enthalpy : -16.52097 -17.17653 (AU)
|
|
econs : -16.51996 -17.17487 (AU)
|
|
pressure : 1.60334 -0.14362 (Gpa)
|
|
volume : 1728.00000 1728.00000 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 0.15s CPU 0.18s WALL ( 1 calls)
|
|
main_loop : 32.21s CPU 35.17s WALL ( 200 calls)
|
|
cpr_total : 32.23s CPU 35.21s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
init_readfil : 0.02s CPU 0.03s WALL ( 1 calls)
|
|
|
|
Called by CPR:
|
|
cpr_md : 32.23s CPU 35.21s WALL ( 200 calls)
|
|
move_electro : 31.67s CPU 34.63s WALL ( 200 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 5.33s CPU 5.52s WALL ( 200 calls)
|
|
vofrho : 22.47s CPU 25.23s WALL ( 200 calls)
|
|
dforce : 3.69s CPU 3.69s WALL ( 400 calls)
|
|
calphi : 0.03s CPU 0.03s WALL ( 200 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 200 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 0.00s CPU 0.00s WALL ( 200 calls)
|
|
rsg : 0.01s CPU 0.01s WALL ( 200 calls)
|
|
rhoset : 0.03s CPU 0.03s WALL ( 200 calls)
|
|
sigset : 0.02s CPU 0.02s WALL ( 200 calls)
|
|
tauset : 0.01s CPU 0.01s WALL ( 200 calls)
|
|
ortho : 0.07s CPU 0.07s WALL ( 200 calls)
|
|
updatc : 0.01s CPU 0.01s WALL ( 200 calls)
|
|
|
|
Small boxes:
|
|
|
|
Low-level routines:
|
|
prefor : 0.01s CPU 0.01s WALL ( 401 calls)
|
|
nlfq : 0.03s CPU 0.04s WALL ( 200 calls)
|
|
nlsm1 : 0.01s CPU 0.01s WALL ( 201 calls)
|
|
nlsm2 : 0.03s CPU 0.03s WALL ( 200 calls)
|
|
fft : 6.68s CPU 6.72s WALL ( 1603 calls)
|
|
ffts : 1.65s CPU 1.65s WALL ( 400 calls)
|
|
fftw : 4.92s CPU 4.97s WALL ( 1200 calls)
|
|
betagx : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
nlinit : 0.08s CPU 0.08s WALL ( 1 calls)
|
|
init_dim : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
from_restart : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
strucf : 0.27s CPU 0.28s WALL ( 201 calls)
|
|
calbec : 0.01s CPU 0.01s WALL ( 201 calls)
|
|
|
|
|
|
CP : 32.41s CPU 35.41s WALL
|
|
|
|
|
|
This run was terminated on: 20:23:48 24Apr2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|