Dear all,
I'm using quick for QM/MM calculations and I had some problems.
1. My hardware is Tesla V100, but the speed of sander.quick.cuda is very slow. The number of atoms in the QM region is 46, and the overall number of atoms is 51956. The calculation speed can only run less than 0.25 ps/day.
2. The simulation broke down, but there is no error message. Is there any problem in my input file or the structure?
Here is the input:
qmmm md
&cntrl
imin=0,
dt=0.0005,
cut=8.0,
ntb=1,
ntt=0,
ntpr=1, ntwx=50, ntwr=200, nstlim=2000,
nscm=0, jfastw=4, ioutfm=1, ifqnt=1,
/
&qmmm
qmmask='.1-27,3110-3114,6743-6753,29597-29599,',
qmcharge=0,
qm_theory='quick',
qm_ewald=0,
qmmm_int=1,
/
&quick
method='B3LYP',
basis='6-31G*',
/
Best regards,
Qiao
xmgign.126.com
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Received on Sun Feb 20 2022 - 17:30:02 PST
