#!/usr/bin/env python
# thorsten woelfle 
# bat generator for testing ross walkers Amber benchmark suite
#

dir=[
'Cellulose_production_NPT',
'Cellulose_production_NVE',
'Cellulose_production_NVT',
'FactorIX',
'FactorIX_production_NPT',
'FactorIX_production_NVE',
'FactorIX_production_NVT',
'JAC',
'JAC_production_NPT',
'JAC_production_NVE',
'JAC_production_NVT'
]


steps=[
'1',
'2',
'3',
'4',
'6',
'8',
'10',
'12',
'16',
'20',
'24',
'32'
]

for path in dir:
  f=open(path+'/run.bat','w')
  for bla in steps:
    f.write('job submit /numnodes:'+bla+' /workdir:\\\\RHIANNON\\temp\\mpitest\\'+path+' /stdout:\\\\RHIANNON\\temp\\mpitest\\test'+path+'-'+bla+'.out \"c:\\\\Program Files\\Microsoft HPC Pack\\Bin\\mpiexec.exe" /cores 8 pmemd_para.exe  -O -i mdin -p prmtop -c inpcrd -suffix '+bla+'\n' )
  f.close()

steps=[
'1',
'2',
'3',
'4',
'6',
'8',
'10',
'12',
'16',
'20',
'24',
'32',
'40',
'48',
'64'
]


for path in dir:
  f=open(path+'/runhalf.bat','w')
  for bla in steps:
    f.write('job submit /numnodes:'+bla+' /workdir:\\\\RHIANNON\\temp\\mpitest\\'+path+' /stdout:\\\\RHIANNON\\temp\\mpitest\\test'+path+'-'+bla+'half.out \"c:\\\\Program Files\\Microsoft HPC Pack\\Bin\\mpiexec.exe" /cores 4 pmemd_para.exe  -O -i mdin -p prmtop -c inpcrd -suffix '+bla+'_half\n' )
  f.close()


f2=open('start.bat','w')
for path in dir:
  f2.write('@call '+path+'\\run.bat \n')
  f2.write('@call '+path+'\\runhalf.bat \n')
f2.close()