Hi,
Look at the second command line input. Your -r flag is similar to the -c flag. -r flag is for generating new restart for the subsequent run. Be careful with that.
Best,
Satyajit Khatua
Get Outlook for Android<
https://aka.ms/AAb9ysg>
________________________________
From: ABDELATIF MESSAOUDI via AMBER <amber.ambermd.org>
Sent: Monday, January 30, 2023 2:00:33 PM
To: amber.ambermd.org <amber.ambermd.org>
Subject: [AMBER] How restart md simulation with amber22
Dear AMBER users,
I run md simulation, and I want to restart using below file (prod.in) and
commands.
production NTP
&cntrl
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,
gamma_ln=2,
/
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
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Received on Mon Jan 30 2023 - 01:00:03 PST
