This question has been solved by myself, in fact, the answer is already in the manual
The command should be sander.quick.cuda and sander.quick.cuda.MPI
and It's written in manual page 188:
"If using the application programming interface (API), a different SANDER executable must be used for different
QUICK types: the serial and MPI parallel versions of QUICK can be accessed from the sander and sander.MPI
executables, respectively; furthermore, the serial GPU-accelerated and multi-GPU-accelerated versions of QUICK
can be accessed from sander.quick.cuda and sander.quick.cuda.MPI;"
Regards,
Jia-Ning Wang
On 6/13/2021 23:23，wangjianing_mail<wangjianing_mail.163.com> wrote：
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
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Received on Sun Jun 13 2021 - 09:30:03 PDT
