AMBER Archive (2005)

Subject: AMBER: Failed sander runs for large systems

From: Pratul K. Agarwal (pagarwal_at_linus.ornl.gov)
Date: Fri Jul 29 2005 - 21:41:44 CDT


Problem: Failed sander runs with following error messages.
Please note, these messages are from 2 different runs:
ERROR: Flag "IROTAT" not found in PARM file
ERROR: Flag "ANGLES_WITHOUT_HYDROGEN" not found in PARM file

Details:
Large system (520,000 and 1,000,000 atoms). Patches by Vlad
applied for system beyond 1 million atoms
(http://structbio.vanderbilt.edu/archives/amber-archive/2003/0469.php).
Runs on 16 processor machine (Cray XT3). Compiler: PGI v6.0
with MPICH.

Any help with be highly appreciated.
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