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 -- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110606/97252f17/attachment-0001.htm
