[CPMD-list] MM calculation using CPMD 3.8

[Axel Kohlmeyer]

On Fri, 24 Aug 2007, Julian Garrec wrote:

JG> Dear all,

dear julian,

JG> 
JG> I am trying to run a molecular mechanics calculation using the QM/MM 
JG> version of CPMD 3.8 and I get the following message :
JG> 
JG> LSCR=    48747 MAX(LFORCEDR)                 =   130065
JG> 
JG>  PROGRAM STOPS IN SUBROUTINE INITRUN| SCRATCH ARRAY TOO SMALL
JG> 
JG> 
JG> Do you know how to fix this bug ?

cpmd version 3.8 is not a tested and supported release.
this number was assigned to a development version that
could be anything from a version predating the 3.7.0
release to something close to version 3.9.0. for the 
current version, 3.11.1, we had fixed a _lot_ of bugs,
particularly in the QM/MM interface and related codes.
so please first update to a current version and try
again.

cheers,
  axel.

JG> 
JG> I am using this input file:
JG> 
JG> &QMMM
JG>  TOPOLOGY
JG>  UPDATE.top
JG>  COORDINATES
JG>  crd
JG>  INPUT
JG>  gromos_mm.inp
JG>  AMBER
JG>  LONG RANGE ELECTROSTATIC COUPLING
JG>  RCUT_NN
JG>  15
JG>  RCUT_MIX
JG>  15
JG>  RCUT_ESP
JG>  15
JG>  NNLIST UPDATE
JG>  50
JG>  NOSPLIT
JG>  SAMPLE_INTERACTING
JG>  1
JG>  cAPPING
JG>  cAP_HYDROGEN
JG> &END
JG> 
JG> &CPMD
JG>   QMMM
JG>   CLASSICAL MOLECULAR DYNAMICS
JG>   QUENCH BO
JG>   MAXSTEP
JG>   1
JG>   ODIIS
JG>   10
JG>   TIMESTEP
JG>   1.0E-12
JG>   EMASS
JG>   600
JG>   STORE
JG>   50
JG>   SPLINE POINTS
JG>   5000
JG>   TRAJECTORY SAMPLE
JG>   1
JG> &END
JG> 
JG> &SYSTEM
JG>  POISSON SOLVER TUCKERMAN
JG>  SYMMETRY
JG>  0
JG>  CELL ABSOLUTE
JG>  32.50 28.00 28.00 0.  0.  0.
JG>  CUTOFF
JG>  1.0
JG>  CHARGE
JG>  -1.
JG> &END
JG> 
JG> &ATOMS
JG> 
JG> *H_MT_BLYP KLEINMAN-BYLANDER
JG>  LMAX=S
JG>  10
JG>  416  417  421  1976  1977  3158  3173  3174  3176  3178
JG> 
JG> *C_MT_BLYP KLEINMAN-BYLANDER
JG>  LMAX=P
JG>  7
JG>  415  418  1975  1978  3157  3170 3177
JG> 
JG> *N_MT_BLYP KLEINMAN-BYLANDER
JG>  LMAX=P
JG>  1
JG>  3175
JG> 
JG> *O_MT_BLYP KLEINMAN-BYLANDER
JG>  LMAX=P
JG>  6
JG>  419  420  1979  1980  3171  3172
JG>  
JG> &END
JG> 
JG> &DFT
JG>  NEWCODE
JG>  FUNCTIONAL BLYP
JG>  GC-CUTOFF
JG>  1.0E-08
JG> &END
JG> 
JG> Best regards,
JG> 
JG> Julian Garrec
JG> _______________________________________________
JG> CPMD-list mailing list
JG> CPMD-list at cpmd.org
JG> http://cpmd.org/mailman/listinfo/cpmd-list
JG> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.