Dear Amber user:
It's great to know that the QUICK program of AmberTools 21 makes GPU acceleration possible for QM/MM simulation.
After reading the manual, I found that I was unable to use QUICK .Therefore I want to get a set of templates , including input file and commands, with an unspeakable mood.
Thank you for any assistance with/attention to this mail.
I'll post my infile and the command as follow:
####Error information is
| Error: Invalid input file name.
| Error Termination. Task Faild on : [time now]
####infile
...
ifqnt=1,
/
&qmmm
qmmask='.542-571,2001-2004,2624-2633,5952-5974',
qmcharge=-1,
spin=1,
qm_theory='quick',
qmshake=0,
!qm_ewald=0,qm_pme=0,
qmmm_int=1,
/
&quick
method ='B3LYP',
!basis = '6-31g*'
/
####command that had been tried
quick.cuda -O -i heat.in -o heat.out -p xxx.parm -c min2.rst -ref min2.rst -r heat.rst
quick -O -i heat.in -o heat.out -p xxx.parm -c min2.rst -ref min2.rst -r heat.rst
quick.cuda -i heat.in -o heat.out -p xxx.parm -c min2.rst -ref min2.rst -r heat.rst
Regards,
Jia-Ning Wang
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Jun 13 2021 - 08:30:02 PDT
