I’ve just completed 50ps heating of my complex without any problems
I’m now trying to do density equilibration using the following script:
mpirun -np 8 sander.MPI -O -i density.in -o density.out -p cmplx_solv.prmtop -c heat.rst -r density.rst -x density.mdcrd -ref heat.rst
The system aborts giving the following message
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 614 RUNNING AT itvds-ws026.local
= EXIT CODE: 1
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
My density.in script is:
density Agam(3n7h)-indole1-indole2-water
&cntrl
imin=0,irest=1,ntxo=2,
nstlim=25000,dt=0.002,
ntc=2,ntf=2,
cut=8.0, ntb=2, ntp=1, taup=1.0,
ntpr=500, ntwx=500,
ntt=3, gamma_ln=2.0, ig=-1,
ioutfm=1,
temp0=300.0,
ntr=1, restraintmask=':1-128',
restraint_wt=2.0,
/
Any ideas of what’s likely to have caused this problem will be appreciated
George
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Mar 19 2015 - 11:30:02 PDT
