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Make.bat.txt
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:: This file was written by N.Medvedev
:: in 2018-2024
:: -----------------------------------------------------
:: Brief notes on cmd programming : https://ss64.com/nt/if.html
:: -----------------------------------------------------
@echo off
setlocal EnableDelayedExpansion
:: Go into the directory with source files:
cd Source_files
:: read argument from user
SET arg1=%1
:: in case of empty argument, assume no debug
IF "%1"=="" (
SET arg1=NODEBUG
)
:: shorthand expressions for debug options (convert them into DEBUGOMP option):
IF /I %arg1%==DBG (
SET arg1=DEBUGOMP
)
IF /I %arg1%==DB (
SET arg1=DEBUGOMP
)
:: shorthand expressions for no-optimization and no debug options (fast compiling):
IF /I %arg1%==SLOW (
SET arg1=FAST
)
SET "Starline=************************************************************************************"
echo %Starline%
echo Started compilation: %date% %time%
:: Set the default compiler name:
SET "Compiler=ifx"
:: List of all program files to be compiled
SET "List_of_files=Universal_constants.f90 Objects.f90 Variables.f90 MPI_subroutines.f90 BS_Cartesian_Gaussians.f90 BS_Spherical_Gaussians.f90 Periodic_table.f90 Algebra_tools.f90 BS_Basis_sets.f90 TB_Koster_Slater.f90 Dealing_with_files.f90 Gnuplotting.f90 Little_subroutines.f90 Dealing_with_EADL.f90 Dealing_with_DFTB.f90 Dealing_with_3TB.f90 Dealing_with_BOP.f90 Dealing_with_xTB.f90 Atomic_tools.f90 Atomic_thermodynamics.f90 MC_cross_sections.f90 Electron_tools.f90 Nonadiabatic.f90 Dealing_with_POSCAR.f90 Dealing_with_mol2.f90 Dealing_with_CDF.f90 Read_input_data.f90 Van_der_Waals.f90 Coulomb.f90 ZBL_potential.f90 Exponential_wall.f90 Dealing_with_output_files.f90 Monte_Carlo.f90 TB_Fu.f90 TB_Pettifor.f90 TB_Molteni.f90 TB_NRL.f90 TB_DFTB.f90 TB_3TB.f90 TB_BOP.f90 TB_xTB.f90 TB.f90 Dealing_with_eXYZ.f90 Initial_configuration.f90 Optical_parameters.f90 TB_complex.f90 Transport.f90 XTANT_MAIN_FILE.f90"
:: List compiler options and the name of the executable:
IF /I %arg1%==clean (
echo %Starline%
echo Cleaning up
echo Started at: %date% %time%
echo %Starline%
del *.mod
del *.obj
del *.optrpt
del *.yaml
del *.pdb
)
IF /I %arg1%==DEBUG (
echo %Starline%
echo Compiling with DEBUG option, no OpenMP or optimizations are included
echo Started at: %date% %time%
echo %Starline%
:: List compiler options
SET "Compile_options=/F9999999999 /QxHost /QaxAVX2 /fpp /Qmkl=parallel /real-size:64 /debug:all /Od /check:all /traceback /gen-interfaces /warn:interfaces /check:bounds /fpe:0 /fp:precise /standard-semantics /Qfp-stack-check"
:: Set name of the executable:
SET "Name_of_exe=XTANT_DEBUG.exe"
)
IF /I %arg1%==DEBUGOMP (
echo %Starline%
echo Compiling with DEBUGOMP option, OpenMP with /Qipo optimization are included
echo Started at: %date% %time%
echo %Starline%
:: List compiler options
::SET "Compile_options=/F9999999999 /QxHost /QaxAVX2 /fpp /Qmkl=parallel /Qopenmp /real-size:64 /debug:all /O1 /Qipo /traceback /gen-interfaces /warn:interfaces /check:bounds /fpe:0 /fp:precise /standard-semantics"
SET "Compile_options=/F9999999999 /QxHost /QaxAVX2 /fpp /Qmkl=parallel /Qopenmp /real-size:64 /debug:all /Od /check:all /traceback /gen-interfaces /warn:interfaces /check:bounds /fpe:0 /fp:precise /standard-semantics /Qfp-stack-check"
:: Set name of the executable:
SET "Name_of_exe=XTANT_DEBUG_OMP.exe"
)
IF /I %arg1%==FAST (
echo %Starline%
echo Compiling with FAST option, OpenMP, no optimizations, no debug
echo Started at: %date% %time%
echo %Starline%
:: List compiler options
SET "Compile_options=/F9999999999 /fpp /Qopenmp /Qmkl=parallel /real-size:64 /O1 /fpe:0 /fp:fast /Qipo /Qopt-report /standard-semantics"
:: Set name of the executable:
SET "Name_of_exe=XTANT_OMP.exe"
del *.pdb
)
IF /I %arg1%==NODEBUG (
echo %Starline%
echo Compiling for release, OpenMP and optimizations are included
echo Started at: %date% %time%
echo %Starline%
:: List compiler options
SET "Compile_options=/F9999999999 /fpp /Qopenmp /Qmkl=parallel /real-size:64 /O3 /Qipo /standard-semantics /assume:nofpe_summary"
:: Set name of the executable:
SET "Name_of_exe=XTANT.exe"
del *.pdb
)
IF /I %arg1%==MPI (
echo %Starline%
echo Compiling with MPI parallelization
echo Started at: %date% %time%
echo %Starline%
:: List compiler options (for release):
SET "Compile_options=/F9999999999 /fpp /D MPI_USED /Qmkl=cluster /real-size:64 /O3 /Qprof-gen /fp:precise /standard-semantics /assume:nofpe_summary /gen-interfaces"
:: List compiler options (for debug):
::SET Compile_options=/F9999999999 /QxHost /QaxAVX2 /fpp /D MPI_USED /Qmkl=cluster /real-size:64 /debug:all /Od /check:all /traceback /gen-interfaces /warn:interfaces /check:bounds /fpe:0 /fp:precise /standard-semantics /Qfp-stack-check
:: Set name of the executable:
SET "Name_of_exe=XTANT_MPI.exe"
del *.pdb
:: Set the compiler name:
SET "Compiler=mpiifx"
)
:: compile modules one by one:
IF /I not %arg1%==clean (
FOR %%A IN (%List_of_files%) DO (
:: Construct the command line for compilation of the current module:
SET "Output=%Compiler% -c %Compile_options% %%A 2>&1"
echo * Compilation : !Output!
IF ERRORLEVEL 1 (
echo Error compiling %%A! See Captured Output above. Exiting...
EXIT /B 1
)
:: Execute the compilation of the module:
CALL !Output!
)
echo %Starline%
echo %Starline%
echo Assembling the files into executable: %Name_of_exe%
echo Started at: %date% %time%
echo %Starline%
:: Assemble the code from all created obj-files
:: ifx.exe %Compile_options% *.obj /exe:%Name_of_exe%
:: Construct the command line for creation fo executable:
SET "Output=%Compiler% %Compile_options% *.obj /exe:%Name_of_exe% 2>&1"
IF ERRORLEVEL 1 (
echo Error compiling %%A! See Captured Output above. Exiting...
EXIT /B 1
)
echo * Executable : !Output!
:: Combine modules into the executable:
CALL !Output!
echo %Starline%
:: echo Completed: %date% %time%
echo The program %Name_of_exe% was created at %date% %time%
echo %Starline%
echo INSTRUCTIONS:
IF /I %arg1%==MPI (
echo Run the program as: mpiexec -np [n] ./%Name_of_exe%
echo where [n] = number of processors to be used
) ELSE (
echo Run the program as: %Name_of_exe%
)
echo %Starline%
)
:: Go back into the parent directory from the source files:
cd ..\
:: Copy exe file from the source directory into the parent directory:
IF /I not %arg1%==clean (
xcopy source_files\%Name_of_exe% %Name_of_exe%* /Y /Q
:: Delete the exe file from the soure directory:
del source_files\%Name_of_exe%
)