[AMBER] SANDER BOMB in subroutine qm2_extern_get_qm_forces

From: Devashish_Das <dasdevashishdas.gmail.com>
Date: Mon, 30 Jul 2018 17:07:32 +0900

Dear All,
I am trying to run AMBER/GAMESS with mixed basis set and ECP. It fails with
the following error:
 SANDER BOMB in subroutine qm2_extern_get_qm_forces
 nquant /= natom
 gms does not support QM/MM with electronic embedding

My MD.in file:

Initial min of our structure
QMMM
 &cntrl


imin=0,irest=1,ntx=5,


nstlim=25000,dt=0.001,


ntc=2,ntf=2,

  cut=10, ntb=2, ntp=1,
taup=1.0,
  ntpr=1,
ntwx=1,
  ntt=3,
gamma_ln=2.0,

temp0=300.0,


ifqnt=1

 &end

 &qmmm

 qmmask
=':98,128,131,193,227,230,511-516',

qmcharge=1,


qm_theory='EXTERN',


qm_ewald=0,


qmcut=5.0,


writepdb=1

 &end

 &gms

  method =
'DFT',
  charge =
1,

num_threads=12

 &end



It works if I do "PM6" but gives warning:
QMMM: WARNING!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: Job will continue with unconverged SCF. Warning energies
QMMM: and forces for this step will not be accurate.
QMMM: E = -0.3889E+07 DeltaE = 0.1081E+02 DeltaP = 0.6545E-01
QMMM: Smallest DeltaE = -0.1358E+00 DeltaP = 0.1784E-01 Step = 11


-- 
Regards,
Devashish Das



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Received on Mon Jul 30 2018 - 01:30:02 PDT
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