[Pw_forum] Possible issue with cp.x, ESSL FFT, and ultrasoft pseudopotentials on Blue Gene/Q

[James Buchwald]

Hi all,

While using Quantum ESPRESSO 5.1 compiled with the ESSL libraries on an
IBM Blue Gene/Q supercomputer, I've encountered a strange error when
using ultrasoft pseudopotentials with cp.x.  While the calculation is
setting up, an error in the ESSL FFT routine is thrown:

 > Wave Initialization: random initial wave-functions
 > Occupation number from init
 > nbnd =   512
 > ...
 > formf: eself=  2502.16598
 > formf:     vps(g=0)=  -0.0003512     rhops(g=0)=  -0.0002271
 > formf: sum_g vps(g)=  -3.0156511 sum_g rhops(g)=  -1.0523839
 > formf:     vps(g=0)=  -0.0000199     rhops(g=0)=  -0.0000383
 > formf: sum_g vps(g)=  -0.3905463 sum_g rhops(g)=  -0.7183677
 > Delta V(G=0):   0.067259Ry,    1.830222eV
 >
 > DCFT : 2538-2014
 > The routine must be initialized with the present value of (ARG NO. 9).

This error only occurs when using ultrasoft pseudopotentials;
calculations with other pseudos complete successfully.  I encounter this
both with my own input files and with example input files that have been
modified to use ultrasoft pseudopotentials.  For example, here is an
input file (with atomic positions omitted) from CP example 04 (128 water
molecules) that has been modified to use ultrasoft pseudos; this is the
input file that produced the above error.

 >  &control
 >     title = ' Water 128 molecules ',
 >     calculation = 'cp',
 >     restart_mode = 'from_scratch', ! 'restart',
 >     ndr = 50,
 >     ndw = -1,
 >     nstep  = 10,
 >     iprint = 10,
 >     isave  = 100,
 >     tstress = .TRUE.,
 >     tprnfor = .TRUE.,
 >     dt    = 5.0d0,
 >     etot_conv_thr = 1.d-8,
 >     prefix = 'h2o',
 >     pseudo_dir='/gpfs/u/home/QSFC/QSFCbcjm/barn-shared/uspp/',
 > outdir='/gpfs/u/home/QSFC/QSFCbcjm/barn-shared/espresso-5.1/tempdir/',
 >  /
 >  &system
 >     ibrav = 14,
 >     celldm(1) = 18.65,
 >     celldm(2) = 2.0,
 >     celldm(3) = 2.0,
 >     celldm(4) = 0.0,
 >     celldm(5) = 0.0,
 >     celldm(6) = 0.0,
 >     nat = 384,
 >     ntyp = 2,
 >     nbnd = 512,
 >     ecutwfc = 70.0,
 >     ecfixed = 68.0,
 >     qcutz = 68.0,
 >     q2sigma = 8.0,
 >     nr1b = 20,
 >     nr2b = 20,
 >     nr3b = 20,
 >  /
 >  &electrons
 >     emass = 400.d0,
 >     emass_cutoff = 2.5d0,
 >     orthogonalization = 'ortho',
 >     ortho_eps = 5.d-8,
 >     ortho_max = 25,
 >     electron_dynamics = 'sd',
 >     electron_velocities = 'zero',
 >     electron_temperature = 'not_controlled',
 >  /
 >  &ions
 >     ion_dynamics = 'none',
 >     ion_radius(1) = 0.8d0,
 >     ion_radius(2) = 0.5d0,
 > !    ion_velocities = 'zero',
 >     ion_temperature = 'not_controlled'
 >  /
 >  &cell
 >     cell_dynamics = 'none',
 >     cell_velocities = 'zero',
 >     press = 0.0d0,
 >     wmass = 70000.0d0
 >  /
 > ATOMIC_SPECIES
 >  O  16.0d0   O.pbe-van_bm.upf
 >  H  1.0079d0 H.pbe-van_bm.upf
 > ATOMIC_POSITIONS (crystal)

Any help or advice would be appreciated!

Best,
James

-- 
James R. Buchwald
Graduate Student, Physical Inorganic Chemistry
Dept. of Chemistry and Chemical Biology
Rensselaer Polytechnic Institute
Graduate Researcher, Dinolfo Laboratory
(802) 349-5142