[AMBER] How restart md simulation with amber22

From: ABDELATIF MESSAOUDI via AMBER <amber.ambermd.org>
Date: Mon, 30 Jan 2023 09:30:33 +0100

Dear AMBER users,

I run md simulation, and I want to restart using below file (prod.in) and

production NTP


imin=0, nstlim=75000000,

dt=0.002, ntc=2, ntf=2, nrespa=1,

ntpr=5000, ntwx=5000,

ntt=3, temp0=310, ig=-1,

irest=1, ntx=5,

iwrap=1, ioutfm=1,

ntb=2, ntp=1,



mpirun -np 10 pmemd -O -i 05_prod.in -o 05_prod.out -c cpx_04_eq_npt.rst -p
SK.top -r prod_SK.rst -x SK.mdcrd

now I use prod_SK.rst file to produce another simulation by using,

mpirun -np 10 pmemd -O -i 05_prod.in -o 05_prod1.out -c prod_SK.rst -p
SK.top -r prod_SK.rst -x SK1.mdcrd

I am getting the error:

Unit 9 Error on OPEN: prod_SK.rst

Please am I right to proceed the process of restarting

Abdelatif Messaoudi

LCMVAR, University of Batna 1
AMBER mailing list
Received on Mon Jan 30 2023 - 01:00:02 PST
Custom Search