Hi, I have a question I am doing the equilibration but here the problem is that when nstep reaches up to 4 lac, and the simulation cancels. below is the script

molecular dynamics run

&cntrl

watnam='TP3',

imin=0, irest=0, ntx=1, !(restart MD)

ntt=3, temp0=300.0, gamma_ln=5.0, !(temperature control)

ntp=1, taup=2.0, !(pressure control)

ntb=2, ntc=2, ntf=2, !(SHAKE, periodic bc.)

nstlim=5000000, dt=0.001 !(run for 5 nsec)

ntwx=1000, ntpr=200, !(output frequency)

/