- Dear All,
I am calculating the NMR structure of a peptide and the refinement keeps crashing with a segmentation fault. Only the re_h2o.inp protocol crahes, the anneal.inp or or the accept.inp does not. It always refines the first structure in the loop or two and then it writes:
$> cns < re_h2o.inp > re_h2o.out
Segmentation fault (core dumped)
By increasing the initial loop counter and resubmitting the job, it refines one more structure before crashing again, so by resubmitting the job all the time it is possible to refine them all. After resubmitting several times it stops crashing and refines the rest in one go.
Any thoughts what is causing this behaviour? I am using CNS1.21 on Ubuntu 12.04.
Thanks a lot!