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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.
| JOBSPERNODE | 2 |
| 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 |