[Pw_forum] GIPAW fails for large system

[Paweł Rejmak]

Hi everyone

I am the beginning user of QE and I am trying to calculate NMR
shielding for Si atoms in hydrated calcium silicates using GIPAW.
Unfortunately, all alculations for large systems, up to 200 atoms per
unit cell, have failed. I have accomplished GIPAW calculations for
smaller systems (up to 100 atoms, Davidson diagonalization), thus I am
(almost) sure that everything is OK with my inputs, SCF calculations,
pseudopotentials (taken from
http://www.impmc.jussieu.fr/~software/gipaw/pseudopotentials.html)
etc. and the source of problem is simply due to the size of studied
system.

With CG diagonalization I got error like this:

task #         0
     from cdiaghg : error #       numbers in range 255-790
     diagonalization (ZHEGV*) failed

With Davidson diagonalization I got for example:

forrtl: error (78): process killed (SIGTERM)
Image              PC                Routine            Line
Source
gipaw.x            400000000062C5E0  Unknown               Unknown  Unknown
gipaw.x            40000000006568E0  Unknown               Unknown  Unknown
gipaw.x            4000000000656110  Unknown               Unknown  Unknown
gipaw.x            4000000000656B70  Unknown               Unknown  Unknown
gipaw.x            4000000000655310  Unknown               Unknown  Unknown
gipaw.x            4000000000652F50  Unknown               Unknown  Unknown
gipaw.x            40000000003C4660  fft_scalar_mp_cft         761
fft_scalar.f90
gipaw.x            40000000003BC4B0  fft_parallel_mp_t         142
fft_parallel.f90
gipaw.x            40000000000F86C0  cft3s_                     52  cft3s.f90
gipaw.x            4000000000038740  h_psiq_                    74  h_psiq.f90
gipaw.x            4000000000042190  ch_psi_all_                60
ch_psi_all.f90
gipaw.x            400000000003B360  cgsolve_all_              190
cgsolve_all.f90
gipaw.x            4000000000037360  greenfunction_            132
greenfunction.f90
gipaw.x            4000000000057EB0  suscept_crystal_I         319
suscept_crystal.f90
gipaw.x            400000000004FC40  suscept_crystal_          125
suscept_crystal.f90
gipaw.x            4000000000024B90  MAIN__                     77
gipaw_main.f90
gipaw.x            4000000000004E90  Unknown               Unknown  Unknown
libc.so.6.1        200000000052FC20  Unknown               Unknown  Unknown
gipaw.x            4000000000004C80  Unknown               Unknown  Unknown


Is there any solution to this problem? Should I simply increase amount
of memory per process? (so far I have tried 30GB per process) Or maybe
changing some constant value (like some fixed array dimension)  in
source code and compiling it again would help? Or is my system simply
too large and should I abandon all hope?:(

Thank you in advance for your help

Pawel Rejmak, Donostia International Physics Center


P. S. Inputs below.
########
PW input:
 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = 'tmp' ,
                  wf_collect = .TRUE. ,
                  pseudo_dir = '/scratch/prejmak/qecement1/pseudos' ,
                     disk_io = 'default' ,
                   verbosity = 'high' ,
 /
 &SYSTEM
                       ibrav = 14 ,
                           A =  6.746900,
                           B =  14.952840,
                           C =  26.451853,
                       cosAB =  -0.565691,
                       cosAC =  -0.078344,
                       cosBC =  -0.018083,
                         nat = 194,
                        ntyp = 4,
                     ecutwfc = 80 ,
                   input_dft = PBE ,
 /
 &ELECTRONS
            electron_maxstep = 300,
                    conv_thr = 1.d-6 ,
                 startingpot = 'atomic' ,
                 startingwfc = 'atomic' ,
                 mixing_mode = 'local-TF' ,
                 mixing_beta = 0.1 ,
             diagonalization = 'cg' ,
 /
ATOMIC_SPECIES
   Si   28.08550  Si.UPF
    O   15.99940   O.UPF
   Ca   40.07800  Ca.UPF
    H    1.00794   H.UPF
ATOMIC_POSITIONS crystal
Ca          0.24000     0.83000     0.55000
...

K_POINTS automatic
  1 1 1   0 0 0
###########
GIPAW input:
&inputgipaw
job = 'nmr'
prefix = 'pwscf'
tmp_dir = 'tmp/'
iverbosity = 1
q_gipaw = 0.01
spline_ps = .true.
isolve = 0
use_nmr_macroscopic_shape = .true.
/

-- 
Dr. Paweł Rejmak

Donostia International Physics Center

Paseo Manuel de Lardizabal 4

Donostia -San Sebastian, Spain