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
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>
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Received on Mon Feb 06 2023 - 08:30:02 PST
