[AMBER] error running production with restraint.

From: Saman Yousuf ali <saman.yousufali64.yahoo.com>
Date: Thu, 4 Aug 2016 05:16:51 +0000 (UTC)

Dear all,
After minimization and equilibration steps using amber14 package, I want to run 5ns production by applying restraint on some part (268-532 residues) of my target protein, total residues 1-532 residues. I have used the following input file:
 polyA-polyT 10-mer: 100ps MD
&cntrl
  imin = 0, irest = 1, ntx = 7,
  ntb = 2, pres0 = 1.0, ntp = 1,
  taup = 2.0,
  cut = 10.0, ntr = 1,
  ntc = 2, ntf = 2,
  tempi = 300.0, temp0 = 300.0,
  ntt = 3, gamma_ln = 1.0,
  nstlim = 2500000, dt = 0.002,
  ntpr = 1000, ntwx = 500, ntwr = 1000
  restraintmask = ':268-532.CA,C,N', restraint_wt = 5.0, /
I got this error,
Starting Script at: Thu Aug  4 17:58:27 PKT 2016

Job 1 started at: Thu Aug  4 17:58:27 PKT 2016

  Unit   10 Error on OPEN: refc                                                                                                                                                                                                                
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
gzip: md_simulation1.mdcrd: No such file or directory
Job 1 finished at: Thu Aug  4 17:58:28 PKT 2016
Job 2 started at: Thu Aug  4 17:58:28 PKT 2016

  Unit    9 Error on OPEN: md_simulation1.rst 

Is there any mistake in my input file?
Thanks in advance.
 
Best Regards, Saman Yousuf Ali
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Aug 03 2016 - 22:30:02 PDT
Custom Search