AMBER Archive (2007)

Subject: AMBER: SCC convergence failure in QM-MM DFTB

From: Francesco Pietra (chiendarret_at_yahoo.com)
Date: Sat Aug 25 2007 - 12:54:12 CDT


Now the 98-atoms solute is well inside TIP3PBOX cap (prepin from antechamber).
After successful minimization with:

Initial min for qmmm with dftb
&cntrl
imin=1, maxcyc=500, ncyc=200,
cut=20.0, ntb=0, ntc=2, ntf=2,
ivcap=0, fcap=10,
ifqnt=1
/
&qmmm
qmmask=':1',
qmcharge=0,
qmtheory=7,
qmshake=0,
qm_ewald=0
/

MD with:

300K constant temp for qmmd with dftb
 &cntrl
  imin=0, ntb=0
  cut=20.0, ntc=2, ntf=2,
  tempi=300.0, temp0=300.0,
  ntt=3, gamma_ln=1.0,
  nstlim=20000, dt=0.002,
  ivcap=0, fcap=10,
  ntpr=100, ntwx=100,ifqnt=1
 /
 &qmmm
  qmmask=':1',
  qmcharge=0,
  qmtheory=7,
  qmshake=0,
  qm_ewald=0
 /

sander.MPI (mpirun -np 4) exited because:

vlimit exceeded for step 2886; vmax = 26.4356
 SANDER BOMB in subroutine eglcao <qm2_dftb_eglcao.f> :
 SCC Convergence failure - MAXITER exceeded.
 Exiting

Much obliged for suggestions what to do best. Thanks

francesco pietra

       
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