[CPMD-list] MM calculation using CPMD 3.8

[Julian Garrec]

Dear all,

I am trying to run a molecular mechanics calculation using the QM/MM 
version of CPMD 3.8 and I get the following message :

LSCR=    48747 MAX(LFORCEDR)                 =   130065

 PROGRAM STOPS IN SUBROUTINE INITRUN| SCRATCH ARRAY TOO SMALL


Do you know how to fix this bug ?

I am using this input file:

&QMMM
 TOPOLOGY
 UPDATE.top
 COORDINATES
 crd
 INPUT
 gromos_mm.inp
 AMBER
 LONG RANGE ELECTROSTATIC COUPLING
 RCUT_NN
 15
 RCUT_MIX
 15
 RCUT_ESP
 15
 NNLIST UPDATE
 50
 NOSPLIT
 SAMPLE_INTERACTING
 1
 cAPPING
 cAP_HYDROGEN
&END

&CPMD
  QMMM
  CLASSICAL MOLECULAR DYNAMICS
  QUENCH BO
  MAXSTEP
  1
  ODIIS
  10
  TIMESTEP
  1.0E-12
  EMASS
  600
  STORE
  50
  SPLINE POINTS
  5000
  TRAJECTORY SAMPLE
  1
&END

&SYSTEM
 POISSON SOLVER TUCKERMAN
 SYMMETRY
 0
 CELL ABSOLUTE
 32.50 28.00 28.00 0.  0.  0.
 CUTOFF
 1.0
 CHARGE
 -1.
&END

&ATOMS

*H_MT_BLYP KLEINMAN-BYLANDER
 LMAX=S
 10
 416  417  421  1976  1977  3158  3173  3174  3176  3178

*C_MT_BLYP KLEINMAN-BYLANDER
 LMAX=P
 7
 415  418  1975  1978  3157  3170 3177

*N_MT_BLYP KLEINMAN-BYLANDER
 LMAX=P
 1
 3175

*O_MT_BLYP KLEINMAN-BYLANDER
 LMAX=P
 6
 419  420  1979  1980  3171  3172
 
&END

&DFT
 NEWCODE
 FUNCTIONAL BLYP
 GC-CUTOFF
 1.0E-08
&END

Best regards,

Julian Garrec