Hello Sir
I tried to run the job by putting comma as you suggested but it's not
working and showing same error
On Mon, Feb 6, 2023 at 9:49 PM Dr. Anselm Horn via AMBER <amber.ambermd.org>
wrote:
> Nishad,
>
> a quick guess:
> maybe your quick input section lacks a comma after scf_cyc=1000 , as
> well as your qmmm section after qmmm_int=1
>
> Best,
>
> Anselm
>
>
>
> Am 06.02.2023 um 16:10 schrieb Nishad Ankita Rudal via AMBER:
> > Dear Amber developers,
> >
> > I recently started using QUICK program of the AMBER22 module for QM/MM MD
> > of my protein-ligand complex
> > After setting up the quick.in input file, I was successfully able to get
> > QUICK.job.in file which on further run generates the following error
> > (Mentioned below) which I am unable to solve
> > I am providing the input file that I am using
> >
> > INPUT FILE
> >
> > Initial min of our structure QMMM
> >
> > &cntrl
> >
> > imin=1, ntmin=1, maxcyc=5000, ncyc=500,
> >
> > cut=8.0, ntb=1, ntc=2, ntf=2,
> >
> > ifqnt=1
> >
> > /
> >
> > &qmmm
> >
> > qmmask=':426, 485, 486, 487',
> >
> > qmcharge=-2,
> >
> > qm_theory = 'extern',
> >
> > qmmm_int = 1
> >
> > spin=2,
> >
> > qmshake=1,
> >
> > qm_ewald=0, qm_pme=0
> >
> > /
> >
> > &quick
> >
> > method = 'UHF',
> >
> > basis = 'def2-svp',
> >
> > scf_cyc = 1000
> >
> > executable = 'quick.cuda',
> >
> > debug = 1,
> >
> > /
> >
> > EOF
> > _______________________________________________________________________
> >
> > OUTPUT
> >
> > At line 559 of file
> >
> /home/software/amber22quick/amber22_src/AmberTools/src/sander/qm2_extern_quick_module.F90
> > Fortran runtime error: Bad real number in item 1 of list input
> >
> > Error termination. Backtrace:
> > #0 0x7f80828dd171 in ???
> > #1 0x7f80828ddd19 in ???
> > #2 0x7f80828de521 in ???
> > #3 0x7f8082adcc08 in ???
> > #4 0x7f8082adf0fd in ???
> > #5 0x7f8082ae06d9 in ???
> > #6 0x775529 in ???
> > #7 0x77a0d6 in ???
> > #8 0x734604 in ???
> > #9 0x724dec in ???
> > #10 0x5c78ed in ???
> > #11 0x62107b in ???
> > #12 0x60da60 in ???
> > #13 0x606ea3 in ???
> > #14 0x606ef9 in ???
> > #15 0x7f80820d9d84 in ???
> > #16 0x44c36d in ???
> > #17 0xffffffffffffffff in ???
> >
> > Please guide me to solve this problem.
> >
> > Thanking you
> >
> >
> >
> >
> > With Regards
> > *Ankita Nishad* (MS Pharm)
> > Department of Medicinal Chemistry,
> > *National Institute of Pharmaceutical Education and Research (NIPER),
> > Guwahati *
> > *(Department of Pharmaceuticals, Ministry of Chemicals & Fertilizers,
> Govt.
> > of India)*
> > Sila Katamur (Halugurisuk), P. O.: Changsari, Dist.: Kamrup, PIN: 781101,
> > Assam, India
> > Contact no.: 8850561876
> > E-mail: ankitanisahd808.gmail.com
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
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Received on Mon Feb 06 2023 - 11:30:02 PST
