AMBER Archive (2009)

Subject: Re: [AMBER] MM-GBSA nmode error for explicit solvent system only but not for implicit solvent system. Why?

From: Ashish Runthala (ashish.runthala_at_gmail.com)
Date: Sat Aug 15 2009 - 01:05:53 CDT

Total memory required : 1604498119 real words
> Total memory required : 60129519 real words
> ASSERTion 'ier ==0' failed in nmode.f at line 105.

Amber's nmode is not a parallel program, so it cannot make use of any memory
except that available to the cpu that is running the code.
You have not mentioned the number of nodes you are accessing for it. But
they are definitely not sufficient for your calculation.

Don't worry. This is a common problem to a parallel systems.
Although nodes are allocated to share CPUs, random access memories are
somewhat not shared or not allowed to share high amount of memory. I advise
you to ask the computer facility guide there, to allocate physical memories
among different nodes.
So

Ashish Runthala,
Faculty Division III,
Assistant Lecturer, Biological Sciences,
Birla Institute of Technology and Science,
Pilani, Rajasthan- 333031
INDIA
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