a question about modifying the NAMD input file

From: ying yu (helen.yingyu_at_gmail.com)
Date: Mon Oct 25 2010 - 12:06:50 CDT

Hi,

I am running the NAMD with the attached input file, but it comes with the
error::

 ------------- Processor 0 Exiting: Called CmiAbort ------------

Reason: FATAL ERROR: number of steps must be a multiple of stepsPerCycle

    while executing

"run $propsteps"

    (file "revized_siliconmechanicstest.namd" line 121)

Fatal error on PE 0> FATAL ERROR: number of steps must be a multiple of
stepsPerCycle

    while executing

"run $propsteps"

    (file "revized_siliconmechanicstest.namd" line 121)

I modified the input file:

"Set propsteps 54000 (was 48000)"

 There is no error comes out, the running result is as following:

WallClock: 27273.595703 CPUTime: 27268.335938 Memory: 130.688446 MB

I am new to NAMD, I am not sure whether I did the right thing, and the
results make sense? Thanks

Helen


This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:23:20 CST