@echo off

set CMD=call LAMMPS.bat

set SampleName=%1
::Remove extension
set SampleName=%SampleName:.cif=%
set SampleName=%SampleName:.glp=%
set SampleName=%SampleName:.gin=%
set SampleName=%SampleName:.out=%
set SampleName=%SampleName:.axsf=%
set SampleName=%SampleName:.arc=%
set SampleName=%SampleName:.trg=%
set SampleName=%SampleName:.pre=%

:set Library=IGZO.lib
:set Library=IGZO-Morse.lib
set Library=Potential.table

@echo on

:goto optimize
:goto MD1

:call GoLAMMPS.bat %SampleName% init Relax %Library%
call GoLAMMPS.bat %SampleName% init MD-NPT %Library%
:call GoLAMMPS.bat %SampleName% exec
:call GoLAMMPS.bat %SampleName% post

goto END



:optimize
set RunTask=optimize
del *.next
del *.prev
del *.out

:: 1. fitしたポテンシャルを使う場合は、下の2行を使う
:del %SampleName%.glp
:copy %SampleName%.glp.new %SampleName%.glp

:: 2. originalのポテンシャルを使う場合は、下の1行を使う
%CMD% %SampleName% init %RunTask% %Library%

:: 1.の場合は, 2行下からの3行を使う
:: modify parameters: equi_time prod_time timestep Temp0 Temp1 Pressure
:%CMD% %SampleName% modify %RunTask% 0.10 10.0 0.002 300.0 3000.0 0.1
:del %SampleName%.glp
:copy %SampleName%.glp.next %SampleName%.glp

%CMD% %SampleName% exec
:%CMD% %SampleName% debugexec
%CMD% %SampleName% post
%CMD% %SampleName% update
%CMD% %SampleName% save %RunTask% no

:MD1
@echo on
set RunTask=MD-NVT
set SaveDir=MD-NVT001
del *.next
del *.out

:: 1. optimizeした構造を使う場合は、下の2行を使う
del %SampleName%.glp
copy %SampleName%.glp.new %SampleName%.glp

:: 3. ポテンシャル、構造ともoriginalを使う場合は、下の行を使う
:%CMD% %SampleName% init %RunTask% %Library%

:: 1, 2の場合は、2行下からの3行を使う
:: modify parameters: equi_time prod_time timestep Temp0 Temp1 Pressure
%CMD% %SampleName% modify %RunTask% 0.10 2.0 0.002 300.0 300.0 0.1
del %SampleName%.glp
copy %SampleName%.glp.next %SampleName%.glp

%CMD% %SampleName% exec
::%CMD% %SampleName% debugexec
%CMD% %SampleName% post
%CMD% %SampleName% update
%CMD% %SampleName% save %SaveDir% no


:END

:%CMD% %SampleName% merge MD-NVT* MD-NPT*