I am trying to run the QMMM quick program.
I constructed inputs for minimization, equilibration and production, but the program fails at the minimization stage.
This is my input:
Minimization input file in explicit solvent
&cntrl
! Minimization options
imin=1, ! Turn on minimization
maxcyc=5000, ! Maximum number of minimization cycles
ncyc=500, ! 100 steepest-descent steps, better for strained systems
! Potential energy function options
cut=8.0, ! Nonbonded cutoff, in Angstroms
ifqnt=1,
! Control how often information is printed to the output file
ntpr=100, ! Print energies every 100 steps
ntxo=2, ! Write NetCDF format
! Restraint options
ntr=0, ! Positional restraints for proteins, sugars, and ligands
nmropt=1,
! Set water atom/residue names for SETTLE recognition
watnam='WAT', ! Water residues are named WAT
owtnm='O', ! Water oxygens are named O
/
&wt
type='END'
/
DISANG=step5_production.rest
LISTIN=POUT
LISTOUT=POUT
&end
/
&qmmm
qmmask=':117,118,293,389,563,564',
qmcharge=0,
qm_theory='extern',
qmmm_int = 5,
/
&quick
method = 'B3LYP'
basis = 'def2-svp',
executable = 'quick.cuda',
/
This is the error message in the output:
| Program quick.cuda found!
| Executable location: /public/apps/amber/24_mpi_cuda_v2/bin/quick.cuda
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
SANDER BOMB in subroutine get_quick_forces (qm2_extern_quick_module)
Error with system call (executing QUICK)
Will quit now.
Not too much information about which system call cased the BOMB.
Any suggestions?
Roman Osman
Professor
Department of Pharmacological Sciences
Icahn School of Medicine at Mount Sinai
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Received on Fri Dec 06 2024 - 13:30:02 PST
