KKS_OpenCL Update MicroSim 3.0

KKS_OpenCl/Filling.in → KKS_OpenCl/Filling_isoT.in

@@ -1,8 +1,12 @@
-#FILLCUBE = {0, 10, 10, 0,  20, 20, 0};
-#FILLCUBE = {0, 0, 0, 0,  100, 20, 0};
-#FILLCUBE = {0, 10, 10, 0,  20, 20, 0};
-##FILLCYLINDER = {phase, x_centre, y_centre, z_start, z_end, radius}
-FILLCYLINDER = {0, 0, 0, 0, 0, 5};
-###FILLELLIPSE = {phase, x_center, y_center, major_axis, eccentricity, rotation_angle_deg}
-#FILLELLIPSE = {0, 50, 50, 0, 10, 0.1, 10};
-#FILLSPHERE = {0, 50, 50, 0, 10};
+#FILLCUBE = {0, 10, 10, 0,  20, 20, 0};
+#FILLCUBE = {0, 0, 0, 0,  100, 20, 0};
+#FILLCUBE = {0, 10, 10, 0,  20, 20, 0};
+##FILLCYLINDER = {phase, x_centre, y_centre, z_start, z_end, radius}
+#FILLCYLINDER = {0, 0, 0, 0, 0, 5};
+#FILLCYLINDER = {0, 128, 128, 0, 0, 20};
+###FILLELLIPSE = {phase, x_center, y_center, major_axis, eccentricity, rotation_angle_deg}
+#FILLELLIPSE = {0, 50, 50, 0, 10, 0.1, 10};
+FILLSPHERE = {0, 0, 0, 0, 10};
+#FILLSPHERE = {1, 0, 5, 0, 10};
+#FILLSPHERE = {2, 25, 0, 0, 10};
+#FILLSPHERE = {3, 25, 50, 0, 10};

KKS_OpenCl/GEdata_writer.py

@@ -127,6 +127,39 @@
 print("tdb_phases =", phases)
 print("````````````````````````````````\n")
 
+
+##############################  Writing files for OpenCL #defines
+
+nphadef = '#define npha (' + str(len(nphases)) + ')\n'
+ncomdef = '#define ncom (' + str(len(components)) + ')\n'
+nsoldef = '#define nsol (ncom-1)\n'
+#nsoldef = '#define nsol (' + str(len(components-1)) + ')\n'
+
+print(nphadef)
+print(ncomdef)
+
+file = open("solverloop/defines.h", "w")
+file.write(nphadef)
+file.write(ncomdef)
+file.write(nsoldef)
+
+# with fileinput.FileInput('solverloop/defines.h', inplace=True) as file:
+#     for line in file:
+#         if line.strip().startswith('#define npha ('):
+#             line = nphadef
+#         sys.stdout.write(line)
+
+
+# with fileinput.FileInput('solverloop/defines.h', inplace=True) as file:
+#     for line in file:
+#         if line.strip().startswith('#define ncom ('):
+#             line = ncomdef
+#         sys.stdout.write(line)
+
+
+###############################################################
+
+
 #my_phases_tdb = ['LIQUID', 'FCC_A1']
 ### Reading in the .tdb files
 tdbf = Database(tdbfname)
@@ -341,43 +374,21 @@ def generate_thermodynamic_files(tdbf, comps, phase):
 
 
 
-nphadef = '#define npha (' + str(len(nphases)) + ')\n'
-ncomdef = '#define ncom (' + str(len(components)) + ')\n'  
-
-#print(nphadef)
-#print(ncomdef)
-
-file = open("solverloop/defines.h", "w")
-file.write(nphadef)
-file.write(ncomdef)
-
-# with fileinput.FileInput('solverloop/defines.h', inplace=True) as file:
-#     for line in file:
-#         if line.strip().startswith('#define npha ('):
-#             line = nphadef
-#         sys.stdout.write(line)
-
-
-# with fileinput.FileInput('solverloop/defines.h', inplace=True) as file:
-#     for line in file:
-#         if line.strip().startswith('#define ncom ('):
-#             line = ncomdef
-#         sys.stdout.write(line)
-
+#################### Writing thermo function calls for OpenCL
 
 file = open("solverloop/GibbsEnergyData2.h", "w")
 file.write("//Do not edit this file alone. Function calls in kerenls can go wrong if any changes are made...\n\n")
 file.write("#pragma OPENCL EXTENSION cl_khr_fp64 : enable\n\n")
 file.write("void Ge(double T, double *y, double *Ge, int tpha);\n")
 file.write("void Mu(double T, double *y, double *MU, int tpha);\n")
-file.write("void dMudc(double T, double *y, double *Dmudc, int tpha\n);")
+file.write("void dMudc(double T, double *y, double *Dmudc, int tpha);\n")
 file.write("\n\n")
 file.write("void Ge(double T, double *y, double *Ge, int tpha) { \n")
 
 Ge_functions = "\n  if ( tpha == 0 ) { \n " + "   " + free_energy_tdb[0].name + "(T, y, Ge); \n  }\n"
 
 for i in range(1,len(phases)):
-    Ge_functions += "  else if ( tpha == " + str(i) +" ) { \n" 
+    Ge_functions += "  else if ( tpha == " + str(i) +" ) { \n"
     Ge_functions += "    " + free_energy_tdb[i].name + "(T, y, Ge); \n  }\n"
 
 Ge_functions += "\n}\n\n"
@@ -388,7 +399,7 @@ def generate_thermodynamic_files(tdbf, comps, phase):
 Mu_functions = "\n  if ( tpha == 0 ) { \n " + "   " + Mu_tdb[0].name + "(T, y, MU); \n  }\n"
 
 for i in range(1,len(phases)):
-    Mu_functions += "  else if ( tpha == " + str(i) +" ) { \n" 
+    Mu_functions += "  else if ( tpha == " + str(i) +" ) { \n"
     Mu_functions += "    " + Mu_tdb[i].name + "(T, y, MU); \n  }\n"
 
 Mu_functions += "\n}\n\n"
@@ -399,10 +410,9 @@ def generate_thermodynamic_files(tdbf, comps, phase):
 dMudc_functions = "\n  if ( tpha == 0 ) { \n " + "   " + dmudc_tdb[0].name + "(T, y, Dmudc); \n  }\n"
 
 for i in range(1,len(phases)):
-    dMudc_functions += "  else if ( tpha == " + str(i) +" ) { \n" 
+    dMudc_functions += "  else if ( tpha == " + str(i) +" ) { \n"
     dMudc_functions += "    " + dmudc_tdb[i].name + "(T, y, Dmudc); \n  }\n"
 
 dMudc_functions += "\n}\n\n"
 
 file.write(dMudc_functions)
-