Hi everyone,
I am using a script for QM/MM/MD minimization but getting convergence problem
Convergence failure -- run terminated.
Error termination via Lnk1e in /share/apps/gaussian/09.e.01.avx/g09/l502.exe at Tue Jan 9 22:56:38 2018.
Job cpu time: 0 days 5 hours 9 minutes 34.5 seconds.
cat > mdin << EOF
Minimization of B4M_QM_MM all atoms
&cntrl
imin=1, maxcyc=1000,
ntc=1, ntf=1, ntb=1, ntpr=5,
ifqnt=1
/
&qmmm
iqmatoms= ****
qmcharge=0,
qm_theory='EXTERN',
qmshake=0,
spin=1,
qm_ewald=0, qm_pme=0,
diag_routine=0,
writepdb=1
/
&gau
mem = ‘25GB’
method = ‘B3LYP’,
basis = ‘6-31G**‘,
num_threads = 16,
use_template = 0,
/
EOF
If I use use_template = 1, then my minimization crashes but it works well with use_template = 0,
Another question that I have is
As in my script I have given
mem = ‘25GB’
method = ‘B3LYP’,
basis = ‘6-31G**‘,
but amber greates a gau_job.inp which has
%chk=gau_job.chk
%NProcShared=16
%mem=256MB
#P BLYP/6-31G* SCF=(Conver=8) NoSymm Force Charge Prop=(Field,Read)
I have mentioned 25GB in my script still it is using 256MB and basis that I have given is 6-31G** but I can see it is applying 6-31G*
Moreover if I want to tell amber to use something else rather than
#P BLYP/6-31G* SCF=(Conver=8) NoSymm Force Charge Prop=(Field,Read)
How do I tell it and make certain changes in my script.
I will really appreciate any suggestion.
Thanking you,
-ABhishek
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Received on Wed Jan 10 2018 - 09:30:05 PST
