Atoms Per Patch Question

From: Mcguire, Kelly (klmcguire_at_UCSD.EDU)
Date: Thu Mar 24 2022 - 16:27:56 CDT

I ran a minimization, annealing, equilibration, and a 10 ns production run without any issues. But when using CaFe 1.0 to run a MMPBSA calculation, it crashes with the error below. Others in the forum have had this patch error, but I couldn't find an answer to the problem. Any ideas? Thanks!

I am using NAMD_2.13_Linux-x86_64-multicore-CUDA and VMD 1.9.4a55. I have a total of 530,878 atoms and using 2 2080TI GPUs.

Info) Using plugin dcd for coordinates from file _mmpbsa_com_tmp.dcd
Info) Finished with coordinate file _mmpbsa_com_tmp.dcd.
CaFE) Loaded 101 frames for complex
CaFE) It took 0 days 0 hrs 22 min 39 sec
CaFE) Calculating the MM term
Info) Opened coordinate file com_mm_tmp.pdb for writing.
Info) Finished with coordinate file com_mm_tmp.pdb.
FATAL ERROR: patch has 66503 atoms, maximum allowed is 65535
Info) VMD for LINUXAMD64, version 1.9.4a55 (October 19, 2021)
Info) Exiting normally.

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