[AMBER] sander.MPI error

From: George Tzotzos <gtzotzos.me.com>
Date: Thu, 19 Mar 2015 15:02:40 -0300

Iíve just completed 50ps heating of my complex without any problems

Iím 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 whatís likely to have caused this problem will be appreciated

George



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Received on Thu Mar 19 2015 - 11:30:02 PDT
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