[Pw_forum] forces NaNQ
Giacomo Saielli
giacomo.saielli at unipd.it
Mon Mar 14 16:45:09 CET 2005
Dear users and developers,
I am trying an MD simulation using cp.x. The starting config. is taken
from the final config. of a classical MD.
At first I minimize the electronic wave function for some timesteps
(e.g. 50) using steepest descent, then
I switch to damp, calculating the damping factor as indicated in the
manual. I noted that, as soon as I used the damp option,
forces on some atoms become NaNQ (at CINECA IBM SP4, aix 5.2). I also
noted that the same forces calculated with the option steepest descent
in the preceeding run are very high during the minimization of the wave
function, of the order of 10+3 or more. I suspect this has to do with
some inappropriate internal (stretching and/or bending) force field
parameters used in the classical MD run.
However, surprisingly, the 2nd minimization using damp actually
converged! (see the output below)
The first question is if this behaviour is expected, I mean if in case
of out-of-equilibrium ionic positions one might have problems in
minimizing the electronic wave function using 'damp' option.
If it is not expected I would like to know your opinion about what other
sources of problems I might have in my system.
Since I would like to minimize the wave function, then the ionic
position, and, eventually start the MD cp.x run all with espresso, if
this behaviour is expected, which is the best way to minimize the wave
function in order to avoid NaNQ forces? Continuing with the option
steepest descent up to the end or there is some other possibility?
Thank you very much for your for your help.
I include here the input file and an excerpt of the output
best wishes,
Giacomo
----- INPUT------
&control
title = '',
calculation = 'cp',
restart_mode = 'from_scratch',
ndr = 51,
ndw = 51,
nstep = 50,
iprint = 1,
isave = 1,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 5.0d0,
etot_conv_thr = 1.d-9,
ekin_conv_thr = 1.d-5,
prefix = '',
pseudo_dir='',
outdir='',
wf_collect=.TRUE.,
/
&system
ibrav = 14,
celldm(1) = 22.69808,
celldm(2) = 1.0,
celldm(3) = 1.0,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 160,
ntyp = 4,
nbnd = 208,
nelec = 416,
ecutwfc = 25.0,
nr1b= 10, nr2b = 10, nr3b = 10,
xc_type = 'PBE',
/
&electrons
emass = 400.d0,
emass_cutoff = 2.5d0,
electron_dynamics = 'sd',
% this line becomes
% electron_dynamics = 'damp',
% electron_damping = 0.12,
% in the successive run that produce NaNQ forces.
/
&ions
ion_dynamics = 'none',
/
ATOMIC_SPECIES
Cl 35.45d0 Cl.pbe-n-van.UPF
N 14.01d0 N.pbe-van_bm.UPF
C 12.01d0 C.pbe-van_bm.UPF
H 1.0079d0 H.pbe-van_bm.UPF
ATOMIC_POSITIONS (bohr)
....
....
....
....
------ END OF OUTPUT USING DAMP FOR WAVE-FUNC-----
.....
.....
Atomic Forces (AU)
STEP: 380 0.045959
-0.148009E-02 -0.428108E-02 0.729338E-03
0.505482E-03 0.148271E-02 -0.201681E-02
-0.231406E-02 -0.873777E-03 0.298936E-03
-0.673673E-03 -0.141326E-02 -0.154087E-02
-0.301043E-03 -0.258251E-02 0.260788E-02
0.755572E-03 0.261011E-02 0.342261E-02
0.160367E-02 0.955647E-03 -0.274878E-02
0.296522E-02 0.204936E-02 0.345995E-02
-NaNQ -NaNQ -NaNQ
-NaNQ -NaNQ -NaNQ
-NaNQ -NaNQ -NaNQ
...
...
...
-NaNQ -NaNQ -NaNQ
-NaNQ -NaNQ -NaNQ
-NaNQ -NaNQ -NaNQ
-NaNQ -NaNQ -NaNQ
-NaNQ -NaNQ -NaNQ
-NaNQ -NaNQ -NaNQ
-NaNQ -NaNQ -NaNQ
-NaNQ -NaNQ -NaNQ
-NaNQ -NaNQ -NaNQ
-NaNQ -NaNQ -NaNQ
-NaNQ -NaNQ -NaNQ
-NaNQ -NaNQ -NaNQ
-NaNQ -NaNQ -NaNQ
-NaNQ -NaNQ -NaNQ
-NaNQ -NaNQ -NaNQ
-NaNQ -NaNQ -NaNQ
-NaNQ -NaNQ -NaNQ
-NaNQ -NaNQ -NaNQ
-NaNQ -NaNQ -NaNQ
-NaNQ -NaNQ -NaNQ
-NaNQ -NaNQ -NaNQ
subroutine rhoofr: total integrated electronic density
in g-space =416.000000 in r-space =416.000000
total energy = -612.41136 a.u.
kinetic energy = 342.32906 a.u.
electrostatic energy = -836.84425 a.u.
esr = 0.00694 a.u.
eself = 1314.91376 a.u.
pseudopotential energy = -37.29305 a.u.
n-l pseudopotential energy = 108.17482 a.u.
exchange-correlation energy = -188.77794 a.u.
average potential = -0.28148 a.u.
cell parameters h
22.69808 0.00000 0.00000
0.00000 22.69808 0.00000
0.00000 0.00000 22.69808
derivative of e(tot)
-0.24068 -0.02804 -0.00763
-0.02804 -0.23236 -0.01792
-0.00763 -0.01792 -0.19040
eigenvalues at k-point: 0.000 0.000 0.000
-23.10 -23.08 -22.86 -22.72 -22.66 -22.45 -22.33 -22.17
-20.08 -19.90
-19.76 -19.57 -19.50 -19.49 -19.24 -19.19 -15.98 -15.93
-15.79 -15.69
-15.65 -15.62 -15.55 -15.52 -15.16 -15.04 -14.83 -14.79
-14.76 -14.69
-14.65 -14.57 -13.97 -13.96 -13.87 -13.79 -13.78 -13.71
-13.59 -13.51
-12.57 -12.53 -12.49 -12.47 -12.47 -12.36 -12.33 -12.32
-12.21 -12.17
-11.92 -11.90 -11.88 -11.85 -11.81 -11.79 -11.69 -11.66
-11.42 -11.38
-11.37 -11.22 -11.17 -11.10 -10.86 -10.62 -10.56 -10.54
-10.52 -10.34
-10.21 -10.17 -9.70 -9.58 -9.40 -9.22 -9.19 -9.17
-9.15 -9.09
-8.52 -8.46 -8.23 -8.21 -8.17 -8.06 -7.92 -7.88
-7.84 -7.78
-7.61 -7.55 -7.48 -7.46 -7.39 -7.34 -7.29 -7.26
-7.23 -7.20
-7.19 -7.13 -7.11 -7.08 -7.05 -7.01 -6.98 -6.97
-6.94 -6.93
-6.91 -6.89 -6.88 -6.79 -6.75 -6.73 -6.71 -6.68
-6.64 -6.63
-6.53 -6.46 -6.45 -6.42 -6.35 -6.20 -6.18 -6.09
-6.06 -6.04
-5.94 -5.86 -5.85 -5.79 -5.75 -5.64 -5.54 -5.51
-5.43 -5.36
-5.32 -5.30 -5.29 -5.23 -5.19 -5.17 -5.12 -5.09
-5.05 -5.03
-4.94 -4.83 -4.69 -4.60 -4.59 -4.55 -4.51 -4.48
-4.43 -4.38
-4.26 -4.21 -4.14 -4.07 -3.99 -3.95 -3.87 -3.84
-3.18 -3.16
-3.06 -2.91 -2.81 -2.70 -2.67 -2.57 -2.34 -2.28
-2.18 -2.15
-2.06 -2.02 -1.99 -1.72 -0.91 -0.87 -0.86 -0.86
-0.84 -0.83
-0.81 -0.81 -0.79 -0.78 -0.78 -0.76 -0.72 -0.69
-0.67 -0.64
-0.63 -0.62 -0.61 -0.56 -0.55 -0.54 -0.50 -0.48
nfi ekinc temph tempp etot enthal econs
econt vnhh xnhh0 vnhp xnhp0
381 0.00000 0.0 0.0 -612.41136 -612.41136 -612.41136
-612.41136 0.0000 0.0000 0.0000 0.0000
MAIN: EKINC (thr) DETOT (thr) MAXFORCE
(thr)
MAIN: 0.699383D-10 0.1D-04 0.920522D-09 0.1D-08 0.000000D+00
0.1D+12
MAIN: convergence achieved for system relaxation
averaged quantities :
ekinc ekin epot etot tempp
0.89934 337.48442 -1036.50923 -593.36580 0.0
initialize : 23.84s CPU
total_time : 7212.45s CPU ( 371 calls, 19.441 s avg)
formf : 2.41s CPU
rhoofr : 703.04s CPU ( 371 calls, 1.895 s avg)
vofrho : 176.18s CPU ( 371 calls, 0.475 s avg)
dforce : 2663.18s CPU ( 38584 calls, 0.069 s avg)
calphi : 67.31s CPU ( 371 calls, 0.181 s avg)
ortho : 820.81s CPU ( 371 calls, 2.212 s avg)
updatc : 34.18s CPU ( 371 calls, 0.092 s avg)
newd : 28.59s CPU ( 371 calls, 0.077 s avg)
calbec : 0.76s CPU ( 372 calls, 0.002 s avg)
prefor : 5.66s CPU ( 371 calls, 0.015 s avg)
strucf : 4.27s CPU ( 372 calls, 0.011 s avg)
nlfl : 195.21s CPU ( 371 calls, 0.526 s avg)
nlfq : 349.83s CPU ( 371 calls, 0.943 s avg)
set_cc : 0.44s CPU ( 371 calls, 0.001 s avg)
rhov : 8.34s CPU ( 371 calls, 0.022 s avg)
nlsm1 : 628.09s CPU ( 1114 calls, 0.564 s avg)
nlsm2 : 322.03s CPU ( 371 calls, 0.868 s avg)
forcecc : 2.73s CPU ( 371 calls, 0.007 s avg)
fft : 84.25s CPU ( 7049 calls, 0.012 s avg)
ffts : 5.69s CPU ( 742 calls, 0.008 s avg)
fftw : 2000.10s CPU ( 115752 calls, 0.017 s avg)
rsg : 31.04s CPU ( 371 calls, 0.084 s avg)
setfftpara : 0.06s CPU
reduce : 1610.64s CPU ( 3408619 calls, 0.000 s avg)
====================== end cprvan ======================
Estimated size (kB) of each process: 120816
PE(1) MEMORY STATISTICS
total space in arena :370935904
CP : 2h 0m CPU time
--
Giacomo Saielli
Istituto per la Tecnologia delle Membrane del CNR, Sezione di Padova;
Dipartimento di Scienze Chimiche, Via Marzolo, 1 - 35131 Padova, Italy;
Tel: +39-049-8275279; Fax: -5239;
http://www.chfi.unipd.it/home/g.saielli/
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