1115

10KNpt/exp_resumeはだめです

fix extra all print 1 "$i $s $d $g $l $f $t $v $e $p" file outp.txt
fix nveall all nve
minimize 1.0e-18 1.0e-18 100000 100000
unfix nveall
fix npt1 all npt temp ${npt_temp} ${npt_temp} 1 iso ${atmos} ${atmos} 1
#fix nve1 all nve
velocity all create ${npt_temp} 12345 dist gaussian
#velocity all create ${npt_temp} ${rand} dist gaussian
fix rescale all temp/rescale 1 ${npt_temp} ${npt_temp} 1.0 1.0
run ${rescaleSteps}
unfix rescale
run ${relaxationSteps}
#minimize 1.0e-18 1.0e-18 100000 100000

nptでexpandさせるのに、nveで一度minimizeしている…