WIP: Fixed simulation timestep bug

libAtoms · Dec 9, 2023 · 0743b28 · 0743b28
1 parent 7419fa4
commit 0743b28
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Showing 2 changed files with 4 additions and 4 deletions.
diff --git a/matscipy/fracture_mechanics/thin_strip_utils.py b/matscipy/fracture_mechanics/thin_strip_utils.py
@@ -476,8 +476,8 @@ def check_steady_state(self,atom_1_traj,atom_2_traj):
         dist_between_atoms = x_pos[1]-x_pos[0]
         #compute velocity from dist_between_atoms and the time diff between times
         v = dist_between_atoms/(break_tsteps[1]-break_tsteps[0])
-        #convert v from A/fs to km/s
-        v_kms = v*(10**2)
+        #convert v from A/ps to km/s
+        v_kms = v*(10**-1)
         #print velocity
         print(f'Velocity is {v_kms} km/s')
         #find sum squared overlap between trajectories for 5 ps

diff --git a/scripts/fracture_mechanics/thin_strip_lammps.py b/scripts/fracture_mechanics/thin_strip_lammps.py
@@ -35,7 +35,7 @@
 bulk_nn = parameter('bulk_nn')
 paste_threshold = parameter('paste_threshold')
 track_spacing = parameter('track_spacing',150) #distance between tracked atoms
-track_tstep = parameter('track_tstep',5) #timestep between tracked atom dumping
+track_tstep = parameter('track_tstep',5) #number of timesteps between tracked atom dumping
 restart = parameter('restart', False)
 checkpointing = parameter('checkpointing',False)
 checkpoint_filename = parameter('checkpoint_filename','thin_strip')
@@ -180,7 +180,7 @@
                 sim_time_tmp = sim_time
                 for tstep in range(1,len(traj)):
                     t = traj[tstep]
-                    sim_time_tmp += track_tstep
+                    sim_time_tmp += track_tstep*sim_tstep
                     atom = t[0]
                     tracked_motion_dict[tracked_array[atom_index]][tstep-1,:] = [sim_time_tmp,atom.position[1],atom.position[0]+tsb.total_added_dist]
             sim_time=sim_time_tmp