Following my earlier message, it seems that the ntxo=2 flag is the culprit.
The same flag was used during heating without problems.
Any suggestions regarding this behavior will be most welcome
George
On 19Mar, 2015, at 3:02 PM, George Tzotzos <gtzotzos.me.com> wrote:
> 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
>
>
>
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Received on Thu Mar 19 2015 - 11:30:03 PDT
