Starting from an OPTIM path.info file

The following pathdata file was used on a distributed memory machine. It loads an initial path from path.info.startup and creates min.A and min.B files containing the entries 1 and 9 and 1 and 16, respectively. 1000 iterations of the committor probabilities are performed every cycle, removing minima with one connection or fewer, and using a successive overrelaxation parameter of 1.99. Rate constants are calculated using graph transformation every 10 cycles, again removing minima with one connection or fewer.



NATOMS 56
SYSTEM BL
STARTFROMPATH startup 9 16
COMMENT ADDPATH add
GT 1 10
TEMPERATURE 0.42
DSCALE 3.0
PSCALE 1.0
PFOLD 1000 1 1.99
CYCLES 500
CONNECTIONS 1
SEED 1
PERTURB 0.3D0
ETOL 0.0000005D0
ITOL 0.1
DIRECTION AB
EXEC /home/wales/bin/OPTIM.3.2

David Wales 2017-11-17