[Pw_forum] Warning: ieee_inexact is signaling
Devendra Dubey
ddubey at purdue.edu
Mon Jun 6 18:16:42 CEST 2011
Dear Pwscfer's,
I am getting the error "Warning: ieee_inexact is signaling" while I am
trying to do wave function minimization using 'cp.x' executable of Quantum
Espresso version 4.3.1.
I have successfully run this particular example on a different
supercomputing resource using version 4.2.1. But when I took this same
example to a different resource it gives error.
I believe its related to the architecture, parallel processing or grid
issues etc. I am currently running on Kraken, which is Cray XT5 system with
12 cores per node.
Funny part is that when I used a different version, 4.2.1, on Kraken, I get
a different error, "from read_namelists : error # 1"
Appended below is the input file I am using. Please provide insights if
anyone has come across such issues.
Thanks for your time,
~Devendra
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
# Starting electronic minimization using electronic steepest descent
&CONTROL
title = ' Interface X Vac ',
calculation = 'cp',
restart_mode = 'from_scratch',
ndr = 51,
ndw = 51,
nstep = 20000,
iprint = 10,
isave = 100,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 1.0d0,
etot_conv_thr = 1.d-9,
ekin_conv_thr = 1.d-4,
prefix = 'hap'
/
&SYSTEM
ibrav = 0,
celldm(1)=37.6,
nat = 88,
ntyp = 4,
ecutwfc = 50.0,
nr1b=20, nr2b=20, nr3b=20
/
&ELECTRONS
emass = 500.d0,
emass_cutoff = 3.0d0,
orthogonalization = 'ortho',
electron_dynamics = 'sd',
/
&IONS
ion_dynamics = 'none',
ion_temperature = 'not_controlled',
/
ATOMIC_SPECIES
Ca 40.08d0 Ca.pbe-nsp-van.UPF
P 30.97d0 P.pbe-van_ak.UPF
O 16.00d0 O.pbe-van_ak.UPF
H 01.00d0 H.pbe-van_ak.UPF
ATOMIC_POSITIONS angstrom
P -3.124000 2.476000 -1.471000
O -1.711000 3.043000 -1.438000
O -3.096000 0.939000 -1.603000
O -3.917000 3.048000 -2.665000
O -3.905000 2.806000 -0.199000
P 6.297000 2.476000 -1.548000
O 7.710000 3.044000 -1.581000
O 6.325000 0.938000 -1.417000
O 5.504000 3.049000 -0.354000
O 5.517000 2.805000 -2.820000
P -7.412000 0.572000 -1.474000
O -8.619000 1.523000 -1.438000
O -6.104000 1.352000 -1.563000
O -7.479000 -0.372000 -2.677000
O -7.347000 -0.291000 -0.209000
P 2.010000 0.573000 -1.545000
O 0.802000 1.522000 -1.581000
O 3.318000 1.352000 -1.456000
O 1.943000 -0.372000 -0.343000
O 2.074000 -0.291000 -2.810000
Ca -0.040000 3.066000 -3.226000
Ca 9.381000 3.065000 0.207000
Ca 0.019000 2.941000 0.195000
Ca 9.441000 2.940000 -3.214000
Ca -5.946000 3.713000 -1.486000
Ca 3.475000 3.714000 -1.533000
Ca -3.591000 3.659000 1.977000
Ca 5.830000 3.658000 1.885000
P -6.738000 2.718000 1.967000
O -5.531000 1.768000 2.003000
O -8.046000 1.938000 1.877000
O -6.671000 3.663000 0.764000
O -6.803000 3.581000 3.232000
P -5.823000 -2.680000 1.943000
O -5.597000 -1.155000 1.957000
O -4.465000 -3.424000 1.806000
O -6.726000 -3.083000 0.773000
O -6.486000 -3.176000 3.236000
Ca -8.203000 -0.423000 1.954000
Ca -2.364000 -2.379000 1.886000
O -9.419000 -2.429000 -1.135000
H -9.430000 -2.434000 -0.208000
O -9.441000 -2.440000 2.306000
H -9.430000 -2.434000 3.233000
O 0.002000 -2.428000 -1.885000
H -0.009000 -2.434000 -2.812000
P 3.599000 -2.681000 1.919000
O 3.824000 -1.155000 1.905000
O 4.956000 -3.424000 2.056000
O 2.696000 -3.082000 3.089000
O 2.936000 -3.177000 0.626000
Ca 7.057000 -2.379000 1.976000
P 5.805000 -2.189000 -1.497000
O 5.579000 -3.714000 -1.484000
O 4.448000 -1.444000 -1.634000
O 6.708000 -1.786000 -2.668000
O 6.468000 -1.693000 -0.204000
Ca 4.673000 0.350000 -3.246000
Ca 2.347000 -2.490000 -1.555000
Ca 8.285000 -0.368000 -1.464000
P 7.817000 0.815000 1.970000
O 6.405000 0.247000 2.003000
O 7.790000 2.352000 1.838000
O 8.610000 0.241000 0.776000
O 8.598000 0.485000 3.241000
Ca -4.688000 0.224000 -3.234000
Ca 4.734000 0.225000 0.215000
P -1.604000 0.814000 1.892000
O -3.017000 0.246000 1.859000
O -1.633000 2.352000 2.024000
O -0.811000 0.242000 3.086000
O -0.824000 0.485000 0.621000
P 2.684000 2.718000 1.895000
O 3.891000 1.767000 1.859000
O 1.375000 1.938000 1.985000
O 2.750000 3.663000 3.098000
O 2.618000 3.581000 0.630000
P -3.616000 -2.188000 -1.522000
O -3.841000 -3.714000 -1.536000
O -4.974000 -1.445000 -1.385000
O -2.714000 -1.786000 -0.352000
O -2.953000 -1.692000 -2.815000
Ca -4.748000 0.349000 0.226000
Ca 1.218000 -0.424000 1.908000
Ca -7.075000 -2.490000 -1.464000
Ca -1.137000 -0.368000 -1.556000
O -0.020000 -2.440000 1.556000
H -0.009000 -2.434000 0.629000
CELL_PARAMETERS cubic
01.0d0 0.0d0 0.0d0
0.25d0 0.43d0 0.0d0
0.0d0 0.0d0 0.35d0
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
--
Devendra Dubey
Graduate Research Assistant
B 145, Neil Armstrong Hall of Engineering
School of Aeronautics & Astronautics
Purdue University
Ph # 765 496 1990
--
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