Hi AMBER community,
I am using amber18 to run simulations on a protein and when I attempt to use pmemd.cuda for equilibration I run into the following error:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x2AAAB75FF697
#1 0x2AAAB75FFCDE
#2 0x2AAAB841C3AF
#3 0x56F960 in gti_lj1264_nb_setup_
#4 0x47F419 in __extra_pnts_nb14_mod_MOD_nb14_setup
#5 0x4E2286 in __pme_alltasks_setup_mod_MOD_pme_alltasks_setup
#6 0x4C2CE4 in MAIN__ at pmemd.F90:?
I have successfully run equilibration using both sander and sander.MPI, so I’m unsure why pmemd.cuda is having problems.
Here is a link to a folder that contains the input files for the command (in their normal forms and then also just as plain text files): https://drive.google.com/drive/folders/127hqpyQ5U0FhV6RdlZsn9HlKVQzxP1pj?usp=share_link
Any information about how to make it run properly or what might be causing this error is greatly appreciated!!
Thanks,
Alec Loftus
Graduate student
Loyola University Chicago
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Received on Mon Aug 21 2023 - 12:00:02 PDT
