To Whom It May Concern:
It is very appreciated letting me know how to debug the below problem.
Thank you.
Simple simulation of Alanine dipeptide:
*Part 19. Run the production MD of alanine dipeptide with pmemd:*
Question: There is no "pmemd" in the bin file, instead there is
"gem.pmemd". While running it there is the below error:
ERROR: SHAKE (ntc != 1) may not be used with Amoeba or GEM!
*- By considering the error, I made these changes: ntc=1,ntf=1, but then I
got the below error:*
*Command:* amber22_src/AmberTools/src/gem.pmemd/src/inpcrd_dat.F90 (unit =
9, file = '02_Heat.ncrst')
Fortran runtime error: Bad value during floating point read
Error termination. Backtrace:
#0 0x7f3684ffd960 in ???
#1 0x7f3684ffe4d9 in ???
#2 0x7f368524faba in ???
#3 0x7f36852536b9 in ???
#4 0x7f3685254e55 in ???
#5 0x559ec62a84f3 in __inpcrd_dat_mod_MOD_init_old_type_inpcrd_dat
#6 0x559ec62a9d8f in __master_setup_mod_MOD_master_setup
#7 0x559ec62d646f in MAIN__
#8 0x559ec61e858e in main
^C
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Received on Thu Aug 03 2023 - 10:00:02 PDT
