[CPMD-list] Charge calculation

[Julia Khalack]

Dear CPMD community,

I'm running CP molecular dynamics for 31 water molecules
and 1 neutral OH using Vanderbilt PP.

Now I try to calculate the atomic charges
using CHARGES in the &PROP section,
and get an error message:
PROGRAM STOPS IN SUBROUTINE RNLSM| SCRATCH ARRAY TOO SMALL [PROC=   1]


Could anybody advise me how to fix this problem?

Yours sincerely,
Julia Khalack


P.S.
The last part of cpmd.x (v.3.5.3) output looks like:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 ************************** SUPERCELL ***************************
 SYMMETRY:                                           SIMPLE CUBIC
 LATTICE CONSTANT(a.u.):                                 18.61122
 CELL DIMENSION:  18.6112  1.0000  1.0000   .0000   .0000   .0000
 VOLUME(OMEGA IN BOHR^3):                              6446.50804
 LATTICE VECTOR A1(BOHR):           18.6112      .0000      .0000
 LATTICE VECTOR A2(BOHR):             .0000    18.6112      .0000
 LATTICE VECTOR A3(BOHR):             .0000      .0000    18.6112
 RECIP. LAT. VEC. B1(2Pi/BOHR):       .0537      .0000      .0000
 RECIP. LAT. VEC. B2(2Pi/BOHR):       .0000      .0537      .0000
 RECIP. LAT. VEC. B3(2Pi/BOHR):       .0000      .0000      .0537
 REAL SPACE MESH:                    60           60           60
 WAVEFUNCTION CUTOFF(RYDBERG):                           25.00000
 DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)         100.00000
 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:              6807
 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                  54444
 ****************************************************************
 
 ***  RINFORCE| THE NEW SIZE OF THE PROGRAM IS  9084 KBytes ***
 ***    FFTPRP| THE NEW SIZE OF THE PROGRAM IS  9088 KBytes ***
 ***  NOSALLOC| THE NEW SIZE OF THE PROGRAM IS  9092 KBytes ***

 GENERATE ATOMIC BASIS SET
      O        SLATER ORBITALS
        2S        ALPHA=   2.2458      OCCUPATION= 2.00
        2P        ALPHA=   2.2266      OCCUPATION= 4.00
      H        SLATER ORBITALS
        1S        ALPHA=   1.0000      OCCUPATION= 1.00
 

 INITIALIZATION TIME:                               16.20 SECONDS

 
 CALCULATE ATOMIC CHARGES FROM
     REAL SPACE INTEGRATION AND
     DERIVED FROM ELECTROSTATIC POTENTIAL
 

 ****************************************************************
 *                    PROPERTY CALCULATIONS                     *
 ****************************************************************


 RESTART INFORMATION READ ON FILE                     ./RESTART.1
 ***     PHFAC| THE NEW SIZE OF THE PROGRAM IS 16128 KBytes ***
LSCR=    27234 MAX(LRNLSM1,LRNLSM2)          =   214326


 PROGRAM STOPS IN SUBROUTINE RNLSM| SCRATCH ARRAY TOO SMALL [PROC=   1]

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
%%%%%%%%%

And here is my input file:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&CPMD
  PROPERTIES
  RESTART WAVEFUNCTION LATEST
&END
&SYSTEM
  SYMMETRY
   1
  CELL
   18.61122   1.   1.   0.   0.   0.
  CUTOFF
   25.
&END
&ATOMS
*008-O-gpbe--bm.uspp NEWF BINARY
LMAX=P
32
.....

*001-H-gpbe--bm.uspp NEWF BINARY
LMAX=S
63
.....

&END
&DFT
  NEWCODE
  FUNCTIONAL PBE
  GC_CUTOFF
  5.E-05
&END
&PROP
CHARGES
&END
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%