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
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Received on Sun Jun 12 2011 - 18:30:02 PDT
