From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Tue May 04 2021 - 16:07:50 CDT
Dear Vidhya,
Are you using the current version of Alchemify? Is this a CHARMM extended PSF file?
If not, you can update to the latest Alchemify (https://urldefense.com/v3/__https://github.com/jhenin/alchemify__;!!DZ3fjg!uQQGU6maAAQzUwsxRu2AzWyRrNi6XuZcMd4imPUgvGljG92pVn0nfXLOyaw0S0EEVg$ ) and replace the header line of the input PSF with:
PSF EXT CMAP
which will cause Alchemify to use wider fields in the output, which should better accommodate the large number of exclusions that are present here.
Best
Jerome
----- On 4 Mai 21, at 14:30, Vidhya Sankar <vidhyasankar7928_at_REMOVE_yahoo.com> wrote:
> Dear Namd Users
> i am using your alchemify programme for free energy of perturbation Nut when i
> use i got the very output.psf file as output But When i run the the namd using
> the same psf file generated in your alchemify program i got the following error
> ------------- Processor 0 Exiting: Called CmiAbort ------------
> Reason: FATAL ERROR: EXCLUSION INDEX -2147483648 LARGER THAN NUMBER OF
> EXLCUSIONS 19156620 IN PSF FILE, EXCLUSION #9998
> Charm++ fatal error:
> FATAL ERROR: EXCLUSION INDEX -2147483648 LARGER THAN NUMBER OF EXLCUSIONS
> 19156620 IN PSF FILE, EXCLUSION #9998
> It would be highly appreciable if problem solved
> Thanks in Advance
> With cheers
> Vidhya sankar
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