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Hacker, Benno
PIGLE_BACH
Commits
8b2885fa
Commit
8b2885fa
authored
7 months ago
by
benno
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Sweep TempEta (friction case 1) config
parent
37f5ad8e
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1 merge request
!1
Pyrazine simple
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UI/config_job_params.m
+3
-3
3 additions, 3 deletions
UI/config_job_params.m
UI/pigle_ui.m
+3
-3
3 additions, 3 deletions
UI/pigle_ui.m
with
6 additions
and
6 deletions
UI/config_job_params.m
+
3
−
3
View file @
8b2885fa
...
...
@@ -4,7 +4,7 @@
% GNU/GPL-3.0-or-later.
% describe the job
job_name
=
'SweepTemp
Int0
'
;
job_name
=
'SweepTemp
Eta
'
;
proj_name
=
'Pyrazine'
;
% Folder under which MD results will be saved
% Enable and config distributed computing (for using a job scheduler such
...
...
@@ -14,5 +14,5 @@ dist_comp_cmd = 'sbatch ~/pigle_sweep_slurm_submit.peta4-skylake';
n_cores_available
=
8
;
% How many parallel processes can be used on the target machine
% Define the parameter space and values to be probed.
sweepParams
=
{
'T'
};
sweepVal
=
{{
100
,
140
,
200
,
250
,
300
,
320
,
340
,
370
,
400
}};
sweepParams
=
{
'
A_eta'
,
'
T'
};
sweepVal
=
{{
0.1
0.3
1
3
10
},{
100
,
140
,
200
,
250
,
300
,
320
,
340
,
370
,
400
}};
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UI/pigle_ui.m
+
3
−
3
View file @
8b2885fa
...
...
@@ -8,10 +8,10 @@ theta_enabled = 0; % Should rotational motion of the adsorbates be included
zero_p_init
=
0
;
% set initial momentum be set to zero? (if set to 0, p_init will correspond to thermal distribution)
interactions_active
=
0
;
% Should rotational motion of the adsorbates be included
N_runs
=
1
;
% How many runs of the simultion to perform
run_parallel
=
0
;
% Use parralell computing?
run_parallel
=
1
;
% Use parralell computing?
% Specify dK as a 2D vector, 3rd dim is azimuths.
dK
=
[
0
:
0.1
:
1
1.2
:
0.2
:
2
2.5
:
0.5
:
5
];
dK
=
[
0
.2
:
0.1
:
1
1.2
:
0.2
:
2
2.5
:
0.
2
5
:
5
];
azim_1
=
[
1
0
];
azim_2
=
[
1
1
];
...
...
@@ -24,7 +24,7 @@ beam_ki = 3.3977; % Angstrom ^{-1}
sample_time
=
5e-4
;
% time step for simulation, ps
sample_time_clist
=
1e-3
;
% time step for results
isf_sample_time
=
5e-2
;
% ISF time interval, ps
thermalizing_time
=
15
;
% time at the begining of the simulation to allow thermalization
thermalizing_time
=
20
;
% time at the begining of the simulation to allow thermalization
stop_time
=
1024
*
10
;
% total time of the simulation
% N_steps and N_ISF_steps are calculated after PIGLE adjusts the requested time parameters
...
...
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