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Date: Fri, 17 Nov 2006 14:21:45 -0500 (EST)
Subject: [NWCHEM] error on md run
From: mning@mtu.edu
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Hi dear all:
Please take a look at the error information I got from a MD run. I was
testing it by running with a small system with three molecules. The PDB
file was provided.

Error information from the output:

**********
  *   0: pre_misfit: missing non hydrogen coordinates 9999
  **********
 0:0::: 9999
 0:0::: 9999
 Last System Error Message from Task 0:: Bad file number
 [0] Aborting program !
 [    1] MPID Die - ump2chck.c:91 "ump_wait failure" (-1)
 MPI process 69912 exited with status 255
 MPI process 69911 exited with status 15



And the input file is at below:

start 3h2omd
 charge 0

 Prepare
  system 3h2omd_dynamics
  new_top new_seq amber
  new_rst
 end

 task prepare

 MD
  system 3h2omd_dynamics
  print topol
 end

 task md dynamics


Thank you so much.
Ming