"band Grsm list start:get heap 0" error


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Just Got Here
Hi.
Anyone know more about this error statement? see below. It seems that the NWPW PSPW Calculation has been completed. But this error appeared when the NWPW BAND Calculation is running.


         **********************************************************
* *
* NWPW BAND Calculation *
* *
* [(bundled Grassmann/Stiefel manifold implementation)] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.10 01/31/03 *
* *
* A pseudopotential plane-wave band structure program *
* with Brillouin zone sampling for optimizing crystals, *
* slabs, and polymers. Developed by Eric J. Bylaska *
* , Edoardo Apra, and Patrick Nichols. *
* *
**********************************************************
>>> JOB STARTED AT Thu Apr 16 05:48:13 2020 <<<
================ input data ========================

Generated formatted_filename: ./O.cpp
- Spline fitted, nray=15478 -
- filtered -

Generated formatted_filename: ./H.cpp
- Spline fitted, nray=15478 -
- filtered -

Generated formatted_filename: ./Fe.cpp
- Spline fitted, nray=15478 -
- filtered -

+ converting wavefunctions from pspw format to band format
filename converted  : ./pspw+band_pbe_H49O48Fe16.movecs
pspw filename moved to: ./pspw+band_pbe_H49O48Fe16.movecs.pspw

input psi filename:./pspw+band_pbe_H49O48Fe16.movecs
Warning - Orthogonalization performed, spin,zone: 1 1
       - error(before)=  0.131189E-03 (  0.232000E+03)
- error(after)= 0.284217E-13 ( 0.232000E+03)
Warning - Orthogonalization performed, spin,zone: 2 1
       - error(before)=  0.131179E-03 (  0.232000E+03)
- error(after)= 0.284217E-13 ( 0.232000E+03)
Warning - Orthogonalization performed, spin,zone: 1 2
       - error(before)=  0.131631E-03 (  0.232000E+03)
- error(after)= 0.568434E-13 ( 0.232000E+03)
Warning - Orthogonalization performed, spin,zone: 2 2
       - error(before)=  0.131612E-03 (  0.232000E+03)
- error(after)= 0.000000E+00 ( 0.232000E+03)
Warning - Orthogonalization performed, spin,zone: 1 3
       - error(before)=  0.131133E-03 (  0.232000E+03)
- error(after)= 0.000000E+00 ( 0.232000E+03)
Warning - Orthogonalization performed, spin,zone: 2 3
       - error(before)=  0.131138E-03 (  0.232000E+03)
- error(after)= 0.000000E+00 ( 0.232000E+03)
Warning - Orthogonalization performed, spin,zone: 1 4
       - error(before)=  0.131550E-03 (  0.232000E+03)
- error(after)= 0.284217E-13 ( 0.232000E+03)
Warning - Orthogonalization performed, spin,zone: 2 4
       - error(before)=  0.131504E-03 (  0.232000E+03)
- error(after)= 0.000000E+00 ( 0.232000E+03)

number of processors used:              48
processor grid  : 12 x 1 x 4
parallel mapping  : 2d hilbert
options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBE96 (White and Bird) parameterization
dispersion correction= Grimme4

elements involved in the cluster:
1: O core charge: 6.0 lmax=2
comment  : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type  : 0
highest angular component  : 2
local potential used  : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
2: H core charge: 1.0 lmax=1
comment  : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type  : 0
highest angular component  : 1
local potential used  : 1
number of non-local projections: 1
cutoff = 0.800 0.800
3: Fe core charge: 8.0 lmax=2
comment  : Troullier-Martins pseudopotential
pseudpotential type  : 0
highest angular component  : 2
local potential used  : 0
number of non-local projections: 8
semicore corrections included  : 0.800 (radius) 8.949 (charge)
cutoff = 2.292 2.835 2.292

total charge:   1.000

atomic composition:
O  : 48 H  : 49 Fe  : 16

number of electrons: spin up=  232.00  spin down=  232.00 (Fourier space)
number of orbitals: spin up= 232 spin down= 232 (Fourier space)

supercell:
lattice: a1=< 21.993 0.000 0.000 >
a2=< 0.000 17.378 0.000 >
a3=< 0.000 0.000 35.905 >
reciprocal: b1=< 0.286 0.000 0.000 >
b2=< 0.000 0.362 0.000 >
b3=< 0.000 0.000 0.175 >

     lattice:    a=  21.993    b=  17.378     c=  35.905
alpha= 90.000 beta= 90.000 gamma= 90.000
volume : 13722.4
Ewald summation: cut radius= 3.00 and 8
madelung= 1.47473953

brillouin zone:
number of zone points: 4
weight= 0.250 ks=< 0.250 0.250 0.250 >, k=< 0.071 0.090 0.044>
weight= 0.250 ks=< -0.250 0.250 0.250 >, k=< -0.071 0.090 0.044>
weight= 0.250 ks=< 0.250 -0.250 0.250 >, k=< 0.071 -0.090 0.044>
weight= 0.250 ks=< 0.250 0.250 -0.250 >, k=< 0.071 0.090 -0.044>

computational grids:
density cutoff=100.000 fft= 100x 80x 168( 655461 waves 54621 per task)
wavefnc 1 cutoff= 50.000 fft= 100x 80x 168( 231726 waves 19310 per task)
wavefnc 2 cutoff= 50.000 fft= 100x 80x 168( 231726 waves 19310 per task)
wavefnc 3 cutoff= 50.000 fft= 100x 80x 168( 231726 waves 19310 per task)
wavefnc 4 cutoff= 50.000 fft= 100x 80x 168( 231726 waves 19310 per task)

technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )


energy calculation



         ======== bundled Grassmann lmbfgs iteration ========
    >>>  ITERATION STARTED AT Thu Apr 16 05:52:50 2020  <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
------------------------------------------------------------------------
band_Grsm_list_start:get heap 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
176: task band optimize ignore
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation


For further details see manual section:




0:band_Grsm_list_start:get heap:Received an Error in Communication
application called MPI_Abort(comm=0x84000004, -1) - process 0

and I attach my input script.

echo

title "swnc: e theory=pspw+band xc=pbe formula=H49O48Fe16 charge=1 mult=1 machinejob:expert"

start pspw+band_pbe_H49O48Fe16

memory 3000 mb

charge 1

geometry noautoz nocenter noautosym
system crystal
  lattice_vectors
11.638300 0.000000 0.000000
0.000000 9.195800 0.000000
0.000000 0.000000 19.000000
end

O -0.045352 -0.415819 0.330404
H 0.111598 -0.378644 0.321286
.
.
.
.
O -0.441366 0.396349 0.382196
H -0.464003 0.311467 0.355978
H -0.217011 -0.163394 -0.295802
end

nwpw
 cutoff 50.0
mult 1
odft
ewald_rcut 3.0
ewald_ncut 8
xc pbe96-grimme4
lmbfgs
pspspin up d -1.00 11 20 31 39 41 50 57 69
pspspin down d -1.00 12 16 21 30 42 44 51 56
uterm d 0.146997 0.036749 20 50 69 11 41 57 39 31 30 56 16 44 12 42 21 51
end

set nwpw:cif_filename H49O48Fe16

task pspw energy ignore

nwpw
  pspspin off
end
task pspw energy ignore

set nwpw:kbpp_ray .true.
set nwpw:kbpp_filter .true.

nwpw
 monkhorst-pack 2 2 2
np_dimensions -1 -1 4
end

driver
  clear
maxiter 25
end
task band optimize ignore

nwpw
 band_dplot
density diff diff.cube
end
end
task band band_dplot

Very Best Regards!