Hi,
I've run a job of replica -exchange molecular dynamics with 24 replica.
However, the calculation was stopped with following message. Could anyone
help me to solve this problem?
Thanks a lot!
Sophia
>From remd.mdout:
4. RESULTS
--------------------------------------------------------------------------------
REMD: Initializing remlog.
REMD: Getting initial energy for replica 1
| # of SOLUTE degrees of freedom (RNDFP): 4302.
| # of SOLVENT degrees of freedom (RNDFS): 0.
| NDFMIN = 4302. NUM_NOSHAKE = 0 CORRECTED RNDFP = 4302.
| TOTAL # of degrees of freedom (RNDF) = 4302.
REMD: Exiting runmd after getting initial energies for replica 1
REMD: myEptot= 3993.7832 myTargetTemp= 320.00 mytemp= 0.00
==========================REMD EXCHANGE
CALCULATION==========================
Exch= 1 RREMD= 0
Replica Temp= 320.00 Indx= 1 Rep#= 1 EPot= 3993.78
Partner Temp= 370.00 Indx= 24 Rep#= 24 EPot= 4311.51
Not controlling exchange.
Rand= 0.184210E+00 MyScaling= -1.00 Success= F
========================END REMD EXCHANGE
CALCULATION========================
REMD: checking to see if bath T has changed: 320.00->320.00
| # of SOLUTE degrees of freedom (RNDFP): 4302.
| # of SOLVENT degrees of freedom (RNDFS): 0.
| NDFMIN = 4302. NUM_NOSHAKE = 0 CORRECTED RNDFP = 4302.
| TOTAL # of degrees of freedom (RNDF) = 4302.
vlimit exceeded for step 0; vmax = 20.5344
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Received on Fri Oct 08 2010 - 22:00:02 PDT
