I performed a vc-relax calculation with hybrid functional on a 2 atoms material using the command mpirun -np 16 --oversubscribe 'directory/qe/pw.x' -in vc-relax.in > vc-relax.out. It's been 6 hours now since the code is running and still didn't finish yet.
I want to know if my simulation is working properly or there is something wrong with it. Is there a way to know how much time a simulation will take?
I extracted two separated parts of my output file here.
-Part 1:
Dense grid: 50701 G-vectors FFT dimensions: ( 54, 54, 54)
Dynamical RAM for wfc: 0.11 MB
Dynamical RAM for wfc (w. buffer): 1.84 MB
Dynamical RAM for EXX: 380.85 MB
Dynamical RAM for str. fact: 0.10 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.22 MB
Dynamical RAM for qrad: 6.86 MB
Dynamical RAM for rho,v,vnew: 0.41 MB
Dynamical RAM for rhoin: 0.14 MB
Dynamical RAM for rho*nmix: 0.77 MB
Dynamical RAM for G-vectors: 0.21 MB
Dynamical RAM for h,s,v(r/c): 0.06 MB
Dynamical RAM for <psi|beta>: 0.01 MB
Dynamical RAM for psi: 0.22 MB
Dynamical RAM for hpsi: 0.22 MB
Dynamical RAM for wfcinit/wfcrot: 0.24 MB
Estimated static dynamical RAM per process > 391.22 MB
Estimated max dynamical RAM per process > 392.49 MB
Estimated total dynamical RAM > 6.13 GB
Initial potential from superposition of free atoms
starting charge 35.9998, renormalised to 36.0000
Starting wfcs are 19 randomized atomic wfcs
total cpu time spent up to now is 0.6 secs
Self-consistent Calculation
iteration # 1 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
39 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
12030 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
40 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
12036 MiB available memory on the node where the printing process lives
------------------
ethr = 7.86E-04, avg # of iterations = 1.1
total cpu time spent up to now is 1.6 secs
total energy = -567.82636984 Ry
estimated scf accuracy < 0.28065174 Ry
iteration # 2 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
41 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
12015 MiB available memory on the node where the printing process lives
------------------
ethr = 7.80E-04, avg # of iterations = 1.1
total cpu time spent up to now is 2.2 secs
total energy = -567.76398782 Ry
estimated scf accuracy < 0.13999925 Ry
iteration # 3 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
41 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
12044 MiB available memory on the node where the printing process lives
------------------
ethr = 3.89E-04, avg # of iterations = 2.1
total cpu time spent up to now is 2.9 secs
total energy = -567.79592707 Ry
estimated scf accuracy < 0.00815880 Ry
iteration # 4 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
41 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
12069 MiB available memory on the node where the printing process lives
------------------
ethr = 2.27E-05, avg # of iterations = 2.1
total cpu time spent up to now is 3.4 secs
total energy = -567.79503173 Ry
estimated scf accuracy < 0.00477159 Ry
iteration # 5 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
41 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
12069 MiB available memory on the node where the printing process lives
------------------
ethr = 1.33E-05, avg # of iterations = 2.2
total cpu time spent up to now is 4.0 secs
total energy = -567.79436235 Ry
estimated scf accuracy < 0.00667744 Ry
iteration # 6 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
42 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
12091 MiB available memory on the node where the printing process lives
------------------
ethr = 1.33E-05, avg # of iterations = 2.1
total cpu time spent up to now is 4.6 secs
total energy = -567.79518241 Ry
estimated scf accuracy < 0.00031137 Ry
iteration # 7 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
42 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
12089 MiB available memory on the node where the printing process lives
------------------
ethr = 8.65E-07, avg # of iterations = 2.2
total cpu time spent up to now is 5.1 secs
total energy = -567.79532210 Ry
estimated scf accuracy < 0.00014763 Ry
iteration # 8 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
42 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
12088 MiB available memory on the node where the printing process lives
------------------
ethr = 4.10E-07, avg # of iterations = 3.3
total cpu time spent up to now is 5.7 secs
total energy = -567.79490852 Ry
estimated scf accuracy < 0.00143778 Ry
iteration # 9 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
42 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
12086 MiB available memory on the node where the printing process lives
------------------
ethr = 4.10E-07, avg # of iterations = 3.1
total cpu time spent up to now is 6.6 secs
total energy = -567.79517589 Ry
estimated scf accuracy < 0.00002797 Ry
iteration # 10 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
42 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
12054 MiB available memory on the node where the printing process lives
------------------
ethr = 7.77E-08, avg # of iterations = 3.2
total cpu time spent up to now is 7.3 secs
total energy = -567.79517480 Ry
estimated scf accuracy < 0.00006803 Ry
iteration # 11 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
42 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
12053 MiB available memory on the node where the printing process lives
------------------
ethr = 7.77E-08, avg # of iterations = 2.0
total cpu time spent up to now is 8.1 secs
total energy = -567.79516053 Ry
estimated scf accuracy < 0.00002961 Ry
iteration # 12 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
42 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
12085 MiB available memory on the node where the printing process lives
------------------
ethr = 7.77E-08, avg # of iterations = 3.0
total cpu time spent up to now is 8.8 secs
total energy = -567.79517153 Ry
estimated scf accuracy < 0.00000876 Ry
iteration # 13 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
42 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
12084 MiB available memory on the node where the printing process lives
------------------
ethr = 2.43E-08, avg # of iterations = 2.0
total cpu time spent up to now is 9.3 secs
total energy = -567.79517144 Ry
estimated scf accuracy < 0.00000216 Ry
iteration # 14 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
42 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
12084 MiB available memory on the node where the printing process lives
------------------
ethr = 6.00E-09, avg # of iterations = 2.1
total cpu time spent up to now is 9.9 secs
total energy = -567.79517161 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 15 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
42 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
12084 MiB available memory on the node where the printing process lives
------------------
ethr = 9.49E-10, avg # of iterations = 1.3
total cpu time spent up to now is 10.6 secs
total energy = -567.79517158 Ry
estimated scf accuracy < 0.00000025 Ry
iteration # 16 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
42 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
12084 MiB available memory on the node where the printing process lives
------------------
ethr = 6.98E-10, avg # of iterations = 1.8
total cpu time spent up to now is 11.1 secs
total energy = -567.79517154 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 17 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
42 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
12084 MiB available memory on the node where the printing process lives
------------------
ethr = 2.92E-10, avg # of iterations = 2.5
total cpu time spent up to now is 12.3 secs
-Part 2:
Using ACE for calculation of exact exchange
!! total energy = -567.16587258 Ry
Harris-Foulkes estimate = -567.16587258 Ry
est. exchange err (dexx) = 2.5E-09 Ry
- averaged Fock potential = 24.73517817 Ry
+ Fock energy (ACE) = -12.36762662 Ry
EXX self-consistency reached
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
The non-local contrib. to forces
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
The ionic contribution to forces
atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000
atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000
The local contribution to forces
atom 1 type 2 force = -0.00000000 0.00000000 -0.00000000
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000
The core correction contribution to forces
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
The Hubbard contrib. to forces
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces
atom 1 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -27.97
-0.00019011 0.00000000 0.00000000 -27.97 0.00 0.00
0.00000000 -0.00019011 -0.00000000 0.00 -27.97 -0.00
0.00000000 -0.00000000 -0.00019011 0.00 -0.00 -27.97
kinetic stress (kbar) 68348.60 -0.00 -0.00
-0.00 68348.60 0.00
-0.00 0.00 68348.60
local stress (kbar) -12153.28 -0.00 -0.00
-0.00 -12153.28 -0.00
-0.00 -0.00 -12153.28
nonloc. stress (kbar) -38015.15 0.00 -0.00
-0.00 -38015.15 0.00
0.00 0.00 -38015.15
hartree stress (kbar) 28570.52 0.00 -0.00
0.00 28570.52 -0.00
-0.00 -0.00 28570.52
exc-cor stress (kbar) -5191.68 0.00 0.00
0.00 -5191.68 -0.00
0.00 -0.00 -5191.68
corecor stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
ewald stress (kbar) -39936.83 0.00 0.00
0.00 -39936.83 -0.00
0.00 -0.00 -39936.83
hubbard stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
DFT-D stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
XDM stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
dft-nl stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
TS-vdW stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
EXX stress (kbar) -1650.14 -0.00 -0.00
-0.00 -1650.14 0.00
-0.00 0.00 -1650.14
BFGS Geometry Optimization
Energy error = 0.0E+00 Ry
Gradient error = 0.0E+00 Ry/Bohr
Cell gradient error = 2.8E+01 kbar
number of scf cycles = 1
number of bfgs steps = 0
enthalpy new = -567.1658725777 Ry
new trust radius = 0.0184108950 bohr
Message from routine volume:
axis vectors are left-handed
new conv_thr = 0.0000000100 Ry
new unit-cell volume = 369.83860 a.u.^3 ( 54.80443 Ang^3 )
-This is a part extracted from my input file:
&CONTROL
...
pseudo_dir='.',
verbosity='high',
tprnfor=.true.,
tstress=.true.,
etot_conv_thr =1e-8
forc_conv_thr =1e-7
/
&SYSTEM
....
input_dft='pbe0',
nqx1 = 6, nqx2 =6, nqx3 =6,
x_gamma_extrapolation = .true.
exxdiv_treatment = 'gygi-baldereschi'
exx_fraction = 0.25
!ecutfock=100
/
&ELECTRONS
conv_thr=1d-08,
mixing_beta=0.1d0,
electron_maxstep = 3000
mixing_mode = 'plain'
/
&IONS
ion_dynamics='bfgs'
/
&CELL
cell_dynamics='bfgs'
press=0.d0,
press_conv_thr=0.2d0
/
...
PS: The ... means that there is text there also
