On Wed, Oct 14, 2020, Állan Ferrari wrote:
>
>I did try to run the minimization using the CPU.
>- sander returned after running first half with CG minimization (crashed
>after switching to steepest descent minimization)
>
>Program received signal SIGSEGV: Segmentation fault - invalid memory
>reference.
Can you create a small example that shows this error? We need to be
able to reproduce it in order to offer help. It looks like there may be
something strange with this ligand. Please provide the prmtop, rst7 and
mdin files you used.
If you can get a segfault after a smallish number of minimization steps,
try stopping a run right before the segfault, and looking at the
coordinates to see if there are problems. Use the "check" action in
cpptraj to look for bad contacts. That might provide some clue, but the
CPU version should not segfault even with bad potentials.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Oct 15 2020 - 05:30:02 PDT
