I have tried to minimize the structure of an modified peptide in AMBER12 (AmberTool13), I got the following error message. Sander runs for few cycles of minimization and stops with following error message (below). If I run the minimization step with the same minimization parameter on a regular peptide, it works fine, so is there is any problem with my protein.prmtop and protein.inpcrd files.? or is due to specific hardware problem ?

I have installed AMBER 12 WITH AberTool13 on a Fedora 20 64bit PC.

I would highly appreciate if any one could suggest me a solution to my above problem...

sander -O -i min1.in -p protein.prmtop -c protein.inpcrd -o protein_min1.out -r protein_min1.rst -ref protein.inpcrd

"ERROR MESSAGE"

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

#0 0x33E3419497

#1 0x33E3419ADE

#2 0x36184358EF

#3 0x4D5DB5 in nb_adjust_

#4 0x4D7FE6 in ewald_force_

#5 0x64AFCF in force_

#6 0x484743 in runmin_

#7 0x47132F in sander_

#8 0x46CBBC in MAIN__ at multisander.F90:?

Segmentation fault (core dumped)

thank you

Best regards

Kumar

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