Not sure what is happening, but I would guess the SCF calculation within
QUICK is not converging, probably due to a bad structure.
Also, I think you need to worry about this line in your slurm scrpt:
"/home/srabanimd/amber24/amber.sh: Permission denied"
Adrian
On 9/19/25 8:57 AM, Ramdhan,Peter A via AMBER wrote:
> [External Email]
>
> Hey Kriti,
>
> Would you be able to show us your input file (amber inputs)? If you are using a HPC to run your calculations, can you also show the input you are using for that as well (the command you send to the scheduler to run your calculation)?
>
> Sincerely,
>
> Peter Ramdhan, PharmD
>
> 3rd Year PhD Student
>
> T32 PARADIGM Postdoctoral Fellow
>
> Dept. of Medicinal Chemistry, Li Lab
>
> University of Florida College of Pharmacy
>
> [cid:93f1f08a-6e0c-4ec0-b175-21d0ce6d5e17]
> ________________________________
> From: Kriti Shukla via AMBER <amber.ambermd.org>
> Sent: Friday, September 19, 2025 8:52 AM
> To: AMBER Mailing List <amber.ambermd.org>
> Subject: [AMBER] Error in Steered QM/MM MD
>
> [External Email]
>
> I have been trying to perform steered QM/MM MD. I have restarted again from
> the previous SMD file to increase the run time, but this type of error is
> showing after some steps, and the run is halted in between.
> /scratch/slurm_conf/spool/slurm/d/job29046/slurm_script: line 24:
> /home/srabanimd/amber24/amber.sh: Permission denied
> sander.quick.cuda:
> /home/testfac5/amber24_src/AmberTools/src/quick/src/cuda/cusolver/quick_cusolver.c:165:
> cuda_diag_: Assertion `CUSOLVER_STATUS_SUCCESS == cusolver_status' failed.
>
> Program received signal SIGABRT: Process abort signal.
>
> Backtrace for this error:
> #0 0x7f7ed840651f in ???
> #1 0x7f7ed845aa7c in ???
> #2 0x7f7ed8406475 in ???
> #3 0x7f7ed83ec7f2 in ???
> #4 0x7f7ed83ec71a in ???
> #5 0x7f7ed83fde95 in ???
> #6 0x7f7edd83af32 in ???
> #7 0x7f7edd6a569e in ???
> #8 0x7f7edd6a6c54 in ???
> #9 0x7f7edd7cb7ae in ???
> #10 0x7f7edd6a8de6 in ???
> #11 0x7f7edd6aa316 in ???
> #12 0x7f7edd6ab0a6 in ???
> #13 0x762937 in ???
> #14 0x707540 in ???
> #15 0x5a0ef9 in ???
> #16 0x6332fe in ???
> #17 0x5e75c0 in ???
> #18 0x5e04cf in ???
> #19 0x5e0525 in ???
> #20 0x7f7ed83edd8f in ???
>
> I am unable to understand.
>
>
>
>
> --
> Kriti Shukla
> Research Scholar
> Department of Chemistry
> Indian Institute of Technology, Kharagpur
> India. 721302
> _______________________________________________
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> http://lists.ambermd.org/mailman/listinfo/amber<http://lists.ambermd.org/mailman/listinfo/amber>
>
>
> _______________________________________________
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--
Dr. Adrian E. Roitberg
Frank E. Harris Professor
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Fri Sep 19 2025 - 06:30:04 PDT
