AMBER Archive (2006)

Subject: AMBER: nmode calculations error

From: Jiten (jiten_at_postech.ac.kr)
Date: Tue Jan 17 2006 - 07:58:53 CST

Hi Ross,

The following link is your suggestion on how deal with the large systems containing more than 5000 atoms for the nmode calculations.

http://structbio.vanderbilt.edu/archives/amber-archive/2005/0213.php

I am using IBM-AIX system. I tried several options for the complilations (including -big option). Even with the nmode compliled with

parameter (memdrv=500000000)
parameter (maxatom=7500)
parameter (maxint=500)
parameter (maxvec=500)

failed to run the program successfully. In IBM-AIX systems that I am using, we can define a large memory. For example for my calculation I define #@resources= ConsumableCpus(1) ConsumableMemory(20gb)

The following is the message.

Total memory required : 420479422 real words

Total memory required : 15920988 integer words

Maximum nonbond pairs 15559830
ASSERTion 'ier == 0' failed in nmode.f at line 105.

Could you help me on how to deal with this?

Thanks in advance,

N. Jiten Singh
C/O Prof. Kwang S. Kim
Department of Chemistry
Pohang University of Science and Technology
San 31, Hyojadong, Namgu
Pohang 790-784, Korea
Phone : 82-54-279-5853 ( Lab ) / 279-4138 ( Appt )
Fax : 82-54-279-8137 (or +82-54-279-3399)
Web : http://csm.postech.ac.kr/ and http://www.postech.ac.kr/e
Home Page : http://www.geocities.com/njs_19

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