AMBER Archive (2009)

Subject: [AMBER] QMMM NEB with PM3-PDDG fails with ASSERTion 'ierr.eq.0' pimd_init.f line 320

From: Keith Van Nostrand (kifvan_at_yahoo.com)
Date: Tue Sep 08 2009 - 14:26:14 CDT

Amber users,     I have been unable to submit a QMMM NEB calculation due to the following error in the .out file:   Parameters: number of beads           =     32 number of classical atoms =    587 temperature (Kelvin)      =   300.00 ASSERTion 'ierr.eq.0' failed in pimd_init.f at line    320. I have attached files related to the calculation.  This includes the prmtop file, reactant (start) and product (end) inpcrd files. amber10-neb_sa1_ig2k.bat was used to submit the calculation. Output files are also included with error messages.   Sincerely, Keith Van Nostrand


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