Hi all
I am running fast growth TI calculation via amber14, pmemd. The lambda increasing via dynlmb option gradually. In a few cases I have got some wired line with (^.^.) symbol. In addition it seems the output is combing with some other outputs in a way that lambda value decreasing instead of increasing but after few steps it started to increasing from 0 to one.
It would be helpful to let me know if you have any similar cases like this. The lines are pasted.
runti
&cntrl
imin = 0, nstlim = 30000, irest = 1, ntx = 5, dt = 0.002,
ntt = 3, temp0 = 298.0, gamma_ln = 5.0,nscm=0,
ntc = 2, ntf = 1, ntb = 1, ntp = 0,
ioutfm = 1, iwrap = 0, ntxo = 2,
ntwe = 1000, ntwx = 1000, ntpr = 1000, ntwr = 1000,
icfe = 1, clambda = 0.8000, idecomp=0,
timask1 = ':14,39', timask2 = ':53,54', scalpha = 0.2, scbeta = 9.0,
ifsc=1, logdvdl=1, dynlmb=0.0001, ntave=15,
scmask1 = ':14,39', scmask2 = ':53,54'
/
&ewald
/
Ewald error estimate: 0.0000E+00
------------------------------------------------------------------------------
|===============================================================================
Dynamically changing lambda: Increased clambda by 0.0001 to 0.8509
|===============================================================================
| TI region 1
A V E R A G E S O V E R 15 S T E P S
NSTEP = 7650 TIME(PS) = 275.300 TEMP(K) = 297.85 PRESS = 0.0
Etot = -661688.4134 EKtot = 141008.8464 EPtot = -802697.2598
BOND = 510.4082 ANGLE = 987.3983 DIHED = 1424.5219
1-4 NB = 421.2330 1-4 EEL = -5336.6309 VDWAALS = 117236.0829
EELEC = -917940.2731 EHBOND = 0.0000 RESTRAINT = 0.0000
DV/DL = -70.6246
Ewald error estimate: 0.1543E-03
------------------------------------------------------------------------------
Softcore part of the system: 63 atoms, TEMP(K) = 304.26
SC_Etot= -125.5638 SC_EKtot= 50.4866 SC_EPtot = -176.0504
SC_BOND= 19.3961 SC_ANGLE= 32.0101 SC_DIHED = 69.5653
SC_14NB= 19.6191 SC_14EEL= -373.0445 SC_VDW = -3.6519
SC_EEL = 60.0555
SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000
SC_EEL_DER= -103.9345 SC_VDW_DER= 29.2519 SC_DERIV = -74.6826
------------------------------------------------------------------------------
R M S F L U C T U A T I O N S
NSTEP = 7650 TIME(PS) = 275.300 TEMP(K) = 0.19 PRESS = 0.0
Etot = 72.6249 EKtot = 89.7880 EPtot = 97.7867
BOND = 14.4724 ANGLE = 13.1604 DIHED = 7.0761
1-4 NB = 5.3980 1-4 EEL = 3.0384 VDWAALS = 85.4925
EELEC = 134.8354 EHBOND = 0.0000 RESTRAINT = 0.0000
DV/DL = 20.4474
Ewald error estimate: 0.1637E-04
------------------------------------------------------------------------------
Softcore part of the system: 63 atoms, TEMP(K) = 16.68
SC_Etot= 10.3650 SC_EKtot= 2.7670 SC_EPtot = 9.6968
SC_BOND= 1.7914 SC_ANGLE= 2.9810 SC_DIHED = 1.8774
SC_14NB= 1.0688 SC_14EEL= 4.5169 SC_VDW = 0.7726
SC_EEL = 10.4380
SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000
SC_EEL_DER= 5.9250 SC_VDW_DER= 4.2259 SC_DERIV = 2.0467
------------------------------------------------------------------------------
R M S F L U C T U A T I O N S
NSTEP = 7650 TIME(PS) = 275.300 TEMP(K) = 0.19 PRESS = 0.0
Etot = 72.6249 EKtot = 89.7880 EPtot = 97.7867
BOND = 14.4724 ANGLE = 13.1604 DIHED = 7.0761
1-4 NB = 5.3980 1-4 EEL = 3.0384 VDWAALS = 85.4925
EELEC = 134.8354 EHBOND = 0.0000 RESTRAINT = 0.0000
DV/DL = 20.4474
Ewald error estimate: 0.1637E-04
------------------------------------------------------------------------------
Softcore part of the system: 63 atoms, TEMP(K) = 16.68
SC_Etot= 10.3650 SC_EKtot= 2.7670 SC_EPtot = 9.6968
SC_BOND= 1.7914 SC_ANGLE= 2.9810 SC_DIHED = 1.8774
SC_14NB= 1.0688 SC_14EEL= 4.5169 SC_VDW = 0.7726
SC_EEL = 10.4380
SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000
SC_EEL_DER= 5.9250 SC_VDW_DER= 4.2259 SC_DERIV = 2.0467
------------------------------------------------------------------------------
| TI region 2
A V E R A G E S O V E R 15 S T E P S
NSTEP = 7650 TIME(PS) = 275.300 TEMP(K) = 297.86 PRESS = SC_RES_D Etot = -661685.3 SC_14NB= 18.3303 SC_14EEL= -24.8620 SC_VDW = -7.0892
SC_EEL = -154.5765
SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000
SC_EEL_DER= -72.2507 SC_VDW_DER= 13.9258 SC_DERIV = -58.3250
------------------------------------------------------------------------------
R M S F L U C T U A T I O N S
NSTEP = 30 TIME(PS) = 260.060 TEMP(K) = 0.55 PRESS = 0.0
Etot = 141.5940 EKtot = 260.7994 EPtot = 125.6889
BOND = 10.2899 ANGLE = 25.9256 DIHED = 5.6068
1-4 NB = 1.2961 1-4 EEL = 15.8023 VDWAALS = 105.6176
EELEC = 57.6005 EHBOND = 0.0000 RESTRAINT = 0.0000
DV/DL = 27.8295
Ewald error estimate: 0.3084E-04
------------------------------------------------------------------------------
------------------------------------------------------------------------------
Softcore part of the system: 64 atoms, TEMP(K) = 13.52
SC_Etot= 11.0560 SC_EKtot= 2.2695 SC_EPtot = 12.0172
SC_BOND= 1.8150 SC_ANGLE= 1.3288 SC_DIHED = 0.5875
SC_14NB= 1.2278 SC_14EEL= 3.0629 SC_VDW = 0.5237
SC_EEL = 11.9598
SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000
SC_EEL_DER= 1.4155 SC_VDW_DER= 1.1407 SC_DERIV = 0.8989
------------------------------------------------------------------------------
DV/DL, AVERAGES OVER 15 STEPS
NSTEP = 30 TIME(PS) = 260.060 TEMP(K) = 0.55 PRESS = 0.0
Etot = 0.0000 EKtot = 0.0000 EPtot = -26.5558
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 4.8178
EELEC = -31.3736 EHBOND = 0.0000 RESTRAINT = 0.0000
DV/DL = -26.5558
Ewald error estimate: 0.0000E+00
------------------------------------------------------------------------------
|===============================================================================
Dynamically changing lambda: Increased clambda by 0.0001 to 0.8002
|===============================================================================
| TI region 1
A V E R A G E S O V E R 15 S T E P S
NSTEP = 45 TIME(PS) = 260.090 TEMP(K) = 298.40 PRESS = 0.0
Etot = -661051.1564 EKtot = 141267.8909 EPtot = -802319.0473
BOND = 516.7320 ANGLE = 1005.0492 DIHED = 1419.9448
1-4 NB = 413.2974 1-4 EEL = -5344.2962 VDWAALS = 116463.5331
EELEC = -916793.3076 EHBOND = 0.0000 RESTRAINT = 0.0000
DV/DL = -61.5375
Ewald error estimate: 0.1674E-03
------------------------------------------------------------------------------
Softcore part of the system: 63 atoms, TEMP(K) = 320.89
SC_Etot= -91.1596 SC_EKtot= 53.2447 SC_EPtot = -144.4043
SC_BOND= 16.2298 SC_ANGLE= 32.7884 SC_DIHED = 72.8380
SC_14NB= 19.5174 SC_14EEL= -374.0920 SC_VDW = -7.8836
SC_EEL = 96.1976
SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000
SC_EEL_DER= -73.9018 SC_VDW_DER= 16.8489 SC_DERIV = -57.0529
------------------------------------------------------------------------------
Thanks
Morteza
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Received on Thu Jul 21 2016 - 11:00:02 PDT
