Increase pcoord length to be consistent with Zwier 2011, decrease bin target counts (experimental, need to test), remove log loader
@@ -8,7 +8,7 @@ west:
# Dimensionality of your progress coordinate
pcoord_ndim: 1
# Number of data points per iteration
- pcoord_len: 6
+ pcoord_len: 51
# Data type for your progress coordinate
pcoord_dtype: !!python/name:numpy.float32
bins:
@@ -19,7 +19,7 @@ west:
4.12, 4.39, 5.43, 5.90, 6.90, 7.90, 8.90, 9.90,
10.90,11.90,12.90,13.90,14.90,15.90, 'inf']
# Number walkers per bin
- bin_target_counts: 24
+ bin_target_counts: 5
propagation:
max_total_iterations: 10
max_run_wallclock: 6:00:00
@@ -33,9 +33,6 @@ west:
- name: coord
dtype: float32
scaleoffset: 3
- - name: log
- dtype: float32
- scaleoffset: 4
data_refs:
segment: $WEST_SIM_ROOT/traj_segs/{segment.n_iter:06d}/{segment.seg_id:06d}
basis_state: $WEST_SIM_ROOT/bstates/{basis_state.auxref}
@@ -48,9 +45,6 @@ west:
- name: coord
loader: aux_functions.coord_loader
enabled: true
- - name: log
- loader: aux_functions.log_loader
- enabled: true
propagator:
executable: $WEST_SIM_ROOT/westpa_scripts/runseg.sh
stdout: $WEST_SIM_ROOT/seg_logs/{segment.n_iter:06d}-{segment.seg_id:06d}.log
