fix: sizes

caefleury · Apr 18, 2024 · 7137adf · 7137adf
1 parent be8b68f
commit 7137adf
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diff --git a/.env.example b/.env.example
@@ -1,3 +1,3 @@
-# Add 
+# Add to .venv/bin/activate
 export OLD_PYTHONPATH="$PYTHONPATH"
 export PYTHONPATH="/home/user/PIBITI-SIMULACOES/src/utils:$PYTHONPATH"
diff --git a/README.md b/README.md
@@ -101,7 +101,7 @@ Para as estruturas nesse projeto temos que:
 
 Para o número de replicações temos que:
  - eixo x = 17 
- - eixo y = 19 
+ - eixo y = 21
 
 Portanto, nossa caixa de simulação terá os seguintes valores:
 

diff --git a/src/main.py b/src/main.py
@@ -26,7 +26,7 @@ def run_commands(commands):
 
     print()
     print("============================== Generating Structures ==============================\n")
-    replications = [17, 19]  # [x,y]
+    replications = [17, 21]  # [x,y]
     n1_crack.run(replications[0], replications[1], 'x')
     n1_crack.run(replications[0], replications[1], 'y')
     n1_edge_crack.run(replications[0], replications[1])

diff --git a/src/scripts/n1_crack.py b/src/scripts/n1_crack.py
@@ -40,7 +40,7 @@ def replicate_n1_crack(atoms, lattice_constants, n_replications_x,
 def run(replications_x, replications_y, crack_direction):
     # Parâmetros
     INPUT_UNIT_CELL_FILE = 'src/xyz_structures/unit_cell.xyz'
-    crack_size = 7
+    crack_size = 9
 
     # Ler a célula unitária
     n_atoms, comment, atoms = read_xyz(INPUT_UNIT_CELL_FILE)

diff --git a/src/simulations/center_crack/strain-x/1/strain-x.in b/src/simulations/center_crack/strain-x/1/strain-x.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 965218379 rot yes
+velocity    all create ${temperatura} 945370529 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/center_crack/strain-x/2/strain-x.in b/src/simulations/center_crack/strain-x/2/strain-x.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 277232259 rot yes
+velocity    all create ${temperatura} 911392730 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/center_crack/strain-x/3/strain-x.in b/src/simulations/center_crack/strain-x/3/strain-x.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 586299344 rot yes
+velocity    all create ${temperatura} 967434464 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/center_crack/strain-x/4/strain-x.in b/src/simulations/center_crack/strain-x/4/strain-x.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 850515815 rot yes
+velocity    all create ${temperatura} 860828705 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/center_crack/strain-x/5/strain-x.in b/src/simulations/center_crack/strain-x/5/strain-x.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 430140509 rot yes
+velocity    all create ${temperatura} 576843928 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/center_crack/strain-y/1/strain-y.in b/src/simulations/center_crack/strain-y/1/strain-y.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 336930824 rot yes
+velocity    all create ${temperatura} 629824529 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/center_crack/strain-y/2/strain-y.in b/src/simulations/center_crack/strain-y/2/strain-y.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 543745421 rot yes
+velocity    all create ${temperatura} 157312555 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/center_crack/strain-y/3/strain-y.in b/src/simulations/center_crack/strain-y/3/strain-y.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 727244434 rot yes
+velocity    all create ${temperatura} 822870674 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/center_crack/strain-y/4/strain-y.in b/src/simulations/center_crack/strain-y/4/strain-y.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 215992026 rot yes
+velocity    all create ${temperatura} 276069187 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/center_crack/strain-y/5/strain-y.in b/src/simulations/center_crack/strain-y/5/strain-y.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 692332536 rot yes
+velocity    all create ${temperatura} 474141828 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/pristine/melting/1/melting.in b/src/simulations/pristine/melting/1/melting.in
@@ -142,7 +142,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 392209346 rot yes
+velocity    all create ${temperatura} 436780605 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/pristine/melting/2/melting.in b/src/simulations/pristine/melting/2/melting.in
@@ -142,7 +142,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 415735031 rot yes
+velocity    all create ${temperatura} 702330553 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/pristine/melting/3/melting.in b/src/simulations/pristine/melting/3/melting.in
@@ -142,7 +142,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 586251436 rot yes
+velocity    all create ${temperatura} 747881481 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/pristine/melting/4/melting.in b/src/simulations/pristine/melting/4/melting.in
@@ -142,7 +142,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 898154654 rot yes
+velocity    all create ${temperatura} 410791682 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/pristine/melting/5/melting.in b/src/simulations/pristine/melting/5/melting.in
@@ -142,7 +142,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 809311742 rot yes
+velocity    all create ${temperatura} 860649820 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/pristine/strain-x/1/strain-x.in b/src/simulations/pristine/strain-x/1/strain-x.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 902974544 rot yes
+velocity    all create ${temperatura} 655342160 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/pristine/strain-x/2/strain-x.in b/src/simulations/pristine/strain-x/2/strain-x.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 467816255 rot yes
+velocity    all create ${temperatura} 227927239 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/pristine/strain-x/3/strain-x.in b/src/simulations/pristine/strain-x/3/strain-x.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 193870554 rot yes
+velocity    all create ${temperatura} 100798056 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/pristine/strain-x/4/strain-x.in b/src/simulations/pristine/strain-x/4/strain-x.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 311425202 rot yes
+velocity    all create ${temperatura} 673067639 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/pristine/strain-x/5/strain-x.in b/src/simulations/pristine/strain-x/5/strain-x.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 525439882 rot yes
+velocity    all create ${temperatura} 987564512 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/pristine/strain-y/1/strain-y.in b/src/simulations/pristine/strain-y/1/strain-y.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 448756896 rot yes
+velocity    all create ${temperatura} 197305699 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/pristine/strain-y/2/strain-y.in b/src/simulations/pristine/strain-y/2/strain-y.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 785168913 rot yes
+velocity    all create ${temperatura} 342282297 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/pristine/strain-y/3/strain-y.in b/src/simulations/pristine/strain-y/3/strain-y.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 738253582 rot yes
+velocity    all create ${temperatura} 850945845 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/pristine/strain-y/4/strain-y.in b/src/simulations/pristine/strain-y/4/strain-y.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 319580041 rot yes
+velocity    all create ${temperatura} 320596867 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/pristine/strain-y/5/strain-y.in b/src/simulations/pristine/strain-y/5/strain-y.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 992083838 rot yes
+velocity    all create ${temperatura} 705016823 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/x_axis_crack/strain-x/1/strain-x.in b/src/simulations/x_axis_crack/strain-x/1/strain-x.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 100815008 rot yes
+velocity    all create ${temperatura} 476476488 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/x_axis_crack/strain-x/2/strain-x.in b/src/simulations/x_axis_crack/strain-x/2/strain-x.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 442118455 rot yes
+velocity    all create ${temperatura} 301052484 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/x_axis_crack/strain-x/3/strain-x.in b/src/simulations/x_axis_crack/strain-x/3/strain-x.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 342827842 rot yes
+velocity    all create ${temperatura} 412976376 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/x_axis_crack/strain-x/4/strain-x.in b/src/simulations/x_axis_crack/strain-x/4/strain-x.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 932935741 rot yes
+velocity    all create ${temperatura} 971654570 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/x_axis_crack/strain-x/5/strain-x.in b/src/simulations/x_axis_crack/strain-x/5/strain-x.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 632222988 rot yes
+velocity    all create ${temperatura} 567686747 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/x_axis_crack/strain-y/1/strain-y.in b/src/simulations/x_axis_crack/strain-y/1/strain-y.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 467902174 rot yes
+velocity    all create ${temperatura} 226879174 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/x_axis_crack/strain-y/2/strain-y.in b/src/simulations/x_axis_crack/strain-y/2/strain-y.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 417563081 rot yes
+velocity    all create ${temperatura} 947704948 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/x_axis_crack/strain-y/3/strain-y.in b/src/simulations/x_axis_crack/strain-y/3/strain-y.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 780086784 rot yes
+velocity    all create ${temperatura} 627228591 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/x_axis_crack/strain-y/4/strain-y.in b/src/simulations/x_axis_crack/strain-y/4/strain-y.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 284816052 rot yes
+velocity    all create ${temperatura} 963138022 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/x_axis_crack/strain-y/5/strain-y.in b/src/simulations/x_axis_crack/strain-y/5/strain-y.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 792307468 rot yes
+velocity    all create ${temperatura} 255630940 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/y_axis_crack/strain-x/1/strain-x.in b/src/simulations/y_axis_crack/strain-x/1/strain-x.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 854880909 rot yes
+velocity    all create ${temperatura} 872724355 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/y_axis_crack/strain-x/2/strain-x.in b/src/simulations/y_axis_crack/strain-x/2/strain-x.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 642482769 rot yes
+velocity    all create ${temperatura} 399115493 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/y_axis_crack/strain-x/3/strain-x.in b/src/simulations/y_axis_crack/strain-x/3/strain-x.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 238397111 rot yes
+velocity    all create ${temperatura} 115890241 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/y_axis_crack/strain-x/4/strain-x.in b/src/simulations/y_axis_crack/strain-x/4/strain-x.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 396224233 rot yes
+velocity    all create ${temperatura} 271720402 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &

diff --git a/src/simulations/y_axis_crack/strain-x/5/strain-x.in b/src/simulations/y_axis_crack/strain-x/5/strain-x.in
@@ -155,7 +155,7 @@ print   '# INICIO DA EQUILIBRACAO DA ESTRUTURA  #'
 print   '########################################'
 print   ' ' 
 # -----------------------------------------------------------------------------
-velocity    all create ${temperatura} 198841228 rot yes
+velocity    all create ${temperatura} 376550363 rot yes
 # -----------------------------------------------------------------------------
 reset_timestep  0
 fix     equilibracao all npt &