increase the temperature step by step after minimization

From: gurunath katagi (gurukatagi_at_gmail.com)
Date: Mon Aug 10 2009 - 00:27:03 CDT

Dear all,
i am doing minimization and equilibration of o protein.. but after
minimization, the temperature shoots up from 0 to 310 k. i think this will
reduce the stability of the molecule. Instead iw ant to increase the
temperutaure in steps of 310..

the parameter s i included in my config file is:
#temperaure increase
reassignFreq 500
reassignTemp 10
reassignIncr 10
reassignHold 310

However i get the following error in the log file:

Info: Pairlistdist is too small for 16 computes during timestep 103.
Info: 16 pairlist warnings in past 1 steps.
Info: Pairlistdist is too small for 2988 computes during timestep 104.
Info: 2988 pairlist warnings in past 1 steps.
Info: Pairlistdist is too small for 14 computes during timestep 107.
Info: 14 pairlist warnings in past 1 steps.
Info: Pairlistdist is too small for 227 computes during timestep 108.
Info: 227 pairlist warnings in past 1 steps.
Info: Pairlistdist is too small for 1652 computes during timestep 109.
Info: 1652 pairlist warnings in past 1 steps.
Info: Pairlistdist is too small for 152 computes during timestep 113.
Info: 152 pairlist warnings in past 1 steps.
Info: Pairlistdist is too small for 1408 computes during timestep 114.
Info: 1408 pairlist warnings in past 1 steps.
Info: Pairlistdist is too small for 782 computes during timestep 119.
Info: 782 pairlist warnings in past 1 steps.
Info: Pairlistdist is too small for 14 computes during timestep 122.
Info: 14 pairlist warnings in past 1 steps.
Info: Pairlistdist is too small for 235 computes during timestep 123.
Info: 235 pairlist warnings in past 1 steps.
Info: Pairlistdist is too small for 1337 computes during timestep 124.
Info: 1337 pairlist warnings in past 1 steps.
Info: Pairlistdist is too small for 47 computes during timestep 128.
Info: 47 pairlist warnings in past 1 steps.
Info: Pairlistdist is too small for 521 computes during timestep 129.
Info: 521 pairlist warnings in past 1 steps.
Info: Pairlistdist is too small for 417 computes during timestep 134.
Info: 417 pairlist warnings in past 1 steps.
Info: Pairlistdist is too small for 70 computes during timestep 138.
Info: 70 pairlist warnings in past 1 steps.
Info: Pairlistdist is too small for 290 computes during timestep 139.
Info: 290 pairlist warnings in past 1 steps.
Info: Pairlistdist is too small for 542 computes during timestep 144.
Info: 542 pairlist warnings in past 1 steps

Can any body help me to solve this problem?. thanks in adance

-- 
Gurunath M Katagi
M.Sc (engg) Research student
Supercomputer Education and Research Centre
Indian Institute Of Science
Bangalore

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:51:21 CST