I have been running abinitio on a server using mpi to utilize 13 cores. There have been a few times over the last month when we had to restart abinitio. My question is will abinitio pick up the fold count where it left off, or will it start the count from one again?
Abinitio didn't overwrite the silent out files, it just kept writing to the end of the files. But it seems to be taking longer then I expected, maybe I'm just overestimating how long this should take. I also looked at one of the silent out files and after about 6700 folds the number went back down to 14. Does this mean that the folding started over after we had to restart? This is the command I used to run abinitio.
mpirun -np 14 AbinitioRelax.linuxgccrelease -database /opt/rosetta-3.2.1/rosetta_database/ -in:file:fasta t000_.fasta -in:file:frag3 aat000_03_05.200_v1_3 -in:file:frag9 aat000_09_05.200_v1_3 -abinitio:relax -relax:fast -abinitio::increase_cycles 10 -abinitio::rg_reweight 0.5 -abinitio::rsd_wt_helix 0.5 -abinitio::rsd_wt_loop 0.5 -use_filters true -psipred_ss2 t000_.psipred_ss2 -out:file:silent t000_silent.out -nstruct 20000
I just want a total of 20000 folds, is that what this command will give, or will it do 20000 folds 13 times?
Thanks for any help with this problem.