try adding this to the end of your inputs, since the nmropt=1 wants to read
both weight changes and restraints:
&rst
iat=0,
&end
On Sat, Dec 2, 2023 at 5:41 AM Carlos Simmerling <
carlos.simmerling.gmail.com> wrote:
> It says your 02_Heat.in file has ended. Please share it so we can check
> it.
>
>
> On Sat, Dec 2, 2023, 1:45 AM Kaleem Arshad via AMBER <amber.ambermd.org>
> wrote:
>
>> Hi AMBER Users,
>> I am trying to learn AMBER via following AMBER tutorials. During MD
>> simulation's step of heating, I got this error message,
>> $AMBERHOME/bin/sander -O -i 02_Heat.in -o 02_Heat.out -p parm7 -c
>> 01_Min.restrt -r 02_Heat.restrt -inf 02_
>> Heat.mdinfo
>> At line 719 of file /opt/amber22_src/AmberTools/src/sander/nmrcal.F90
>> (unit = 5, file = '02_Heat.in')
>> Fortran runtime error: End of file
>> Error termination. Backtrace:
>> #0 0x7f75a3943960 in ???
>> #1 0x7f75a39444d9 in ???
>> #2 0x7f75a3b9817b in ???
>> #3 0x7f75a3b993c4 in ???
>> #4 0x7f75a3b9be41 in ???
>> #5 0x7f75a3b9c0e3 in ???
>> #6 0x7f76051b9514 in restal_
>> #7 0x7f76051bc506 in master.0.nmrcal_
>> #8 0x7f76051bbe04 in restlx_
>> #9 0x7f76051df9b6 in mdread1_
>> #10 0x7f76051a8f36 in sander_
>> #11 0x7f76051a7f1f in MAIN__
>> #12 0x7f76051a7f84 in main
>> I tried many ways, but to no avail. Any help in this regard will be
>> greatly appreciated.
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
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Received on Mon Dec 04 2023 - 07:30:02 PST
