Hello,
The problem is that the temperature in this instance is printed with the
format statement "f6.2", meaning that the range of temperatures that can be
printed are -99.99 to 999.99 (because only 6 characters are allowed, and 2
must be decimals).
*End technical, unnecessary explanation*
This doesn't matter at all. Furthermore, all of the temperatures are
printed in the remlog file (from -999999.99 to 9999999.99 K), so all of the
REMD printout in the mdout files are superfluous. If you want to get rid of
the ***s, though, you can change the line
write(6,'(a16,a7,f6.2,2(a7,i2),a7,f10.2)') &
to
write(6,'(a16,a7,f8.2,2(a7,i2),a7,f10.2)') &
in $AMBERHOME/src/sander/remd.f
HTH,
Jason
On Sun, Jun 12, 2011 at 7:16 PM, <tdo.chem.ucsb.edu> wrote:
> Hi,
>
> I am running REMD in vacuum (max temp is about 2100K). Everything is
> running fine except when I read the mdout files, I see that all high
> temperatures (above 1000K) are shown as temp=******.
>
>
>
> --------------------------------------------------------------------------------
> 4. RESULTS
>
> --------------------------------------------------------------------------------
>
> REMD: Getting initial energy for replica 33
> | # of SOLUTE degrees of freedom (RNDFP): 1622.
> | # of SOLVENT degrees of freedom (RNDFS): 0.
> | NDFMIN = 1622. NUM_NOSHAKE = 0 CORRECTED RNDFP =
> 1622.
> | TOTAL # of degrees of freedom (RNDF) = 1622.
> ---------------------------------------------------
>
> eedmeth=4: Setting switch to one everywhere
>
> ---------------------------------------------------
> | Local SIZE OF NONBOND LIST = 107029
> | TOTAL SIZE OF NONBOND LIST = 209287
>
> NSTEP = 0 TIME(PS) = 292500.000 TEMP(K) = 1559.38 PRESS
> = 0.0
> Etot = 4058.5830 EKtot = 2513.1176 EPtot =
> 1545.4654
> BOND = 528.8743 ANGLE = 1445.6975 DIHED =
> 555.8678
> 1-4 NB = 205.8017 1-4 EEL = 2189.8266 VDWAALS =
> -62.2561
> EELEC = -3318.3462 EHBOND = 0.0000 RESTRAINT =
> 0.0000
> TEMP0 = 1511.0900 REPNUM = 33 EXCHANGE# =
> 0
>
>
> ------------------------------------------------------------------------------
>
> REMD: Exiting runmd after getting initial energies for replica 33
> REMD: myEptot= 1545.4654 myTargetTemp= ****** mytemp= 0.00
> ==========================REMD EXCHANGE
> CALCULATION==========================
> Exch= 1 RREMD= 0
> Replica Temp= ****** Indx= 33 Rep#= 33 EPot= 1545.47
> Partner Temp= ****** Indx= 32 Rep#= 32 EPot= 1429.83
> Not controlling exchange.
> Rand= 0.716490E+00 MyScaling= -1.00 Success= F
> ========================END REMD EXCHANGE
> CALCULATION========================
> REMD: checking to see if bath T has changed: ******->******
> | # of SOLUTE degrees of freedom (RNDFP): 1622.
> | # of SOLVENT degrees of freedom (RNDFS): 0.
> | NDFMIN = 1622. NUM_NOSHAKE = 0 CORRECTED RNDFP =
> 1622.
> | TOTAL # of degrees of freedom (RNDF) = 1622.
> | RE_POSITION Moving by 0.901579 1.226505 0.728351
> | RE_POSITION Moving by -0.007677 0.427082 0.040594
> | RE_POSITION Moving by 0.065916 0.149577 0.172735
> | RE_POSITION Moving by -0.024492 -0.135742 -0.573912
> | RE_POSITION Moving by -0.116004 -0.520011 0.580946
> | RE_POSITION Moving by 0.380212 -0.148886 -1.527626
> REMD: myEptot= 1539.5586 myTargetTemp= ****** mytemp= ******
>
> Other output files (mdcrd files, restart files) look normal, so I
> expect there is a problem with the output digit for temperature. A
> friend suggested me to edit the remd.f file in src/sander/, but I am
> not sure about what to do.
>
> Thank you,
>
>
>
> --
> Thanh D. Do
> Department of Chemistry & Biochemistry
> University of California Santa Barbara
> Santa Barbara, California, 93106
>
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Sun Jun 12 2011 - 21:30:03 PDT
