Dear all,
it's the first time I see something similar with AMBER. AFter a certain
number of steps the energies are vertiginously going up , like below.
I am running Gaussian Accelerated MD (GaMD) on a system that behaved very
well in previous runs, using the same parameters and I can not explain why
this behavior. It seems to me that the problem is not related to GaMD.
Do you have any idea on why this is happening?
Thank you
Giulia
check COM velocity, temp: 0.000016 0.00(Removed)
NSTEP = 9000 TIME(PS) = 40048.000 TEMP(K) = 321.28 PRESS =
0.0
Etot = -163774.4389 EKtot = 52877.7422 EPtot =
-216652.1811
BOND = 6040.5185 ANGLE = 15607.0329 DIHED =
27999.4265
1-4 NB = 6425.7992 1-4 EEL = 48234.9164 VDWAALS =
7562.1524
EELEC = -328524.0504 EHBOND = 0.0000 RESTRAINT =
0.0000
EGAMD_BOOST = 2.0235
------------------------------------------------------------------------------
NSTEP = 9050 TIME(PS) = 40048.100 TEMP(K) = NaN PRESS =
0.0
Etot = NaN EKtot = NaN EPtot =
**************
BOND = ************** ANGLE = 3318248.2273 DIHED =
0.0000
1-4 NB = ************** 1-4 EEL = ************** VDWAALS =
-2064.1176
EELEC = ************** EHBOND = 0.0000 RESTRAINT =
0.0000
EGAMD_BOOST = **************
------------------------------------------------------------------------------
NSTEP = 9100 TIME(PS) = 40048.200 TEMP(K) = NaN PRESS =
0.0
Etot = NaN EKtot = NaN EPtot =
**************
BOND = ************** ANGLE = 3318248.2273 DIHED =
0.0000
1-4 NB = ************** 1-4 EEL = ************** VDWAALS =
-2064.1176
EELEC = ************** EHBOND = 0.0000 RESTRAINT =
0.0000
EGAMD_BOOST = **************
------------------------------------------------------------------------------
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Apr 10 2017 - 18:00:02 PDT
