Hello,
I am running a heating process under NVT.
I have previously run it with the same parameters (except the cutoff is different), and there weren’t any issues.
But now when I changed the cutoff from 30 to 10, I started to get NaN values in TEMP, EKtot, and Etot.
In my output file, it went from 0 to NaN as follows:
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0
Etot = -763233.3804 EKtot = 0.0000 EPtot = -763233.3804
BOND = 177.5013 ANGLE = 900.7922 DIHED = 3291.6735
1-4 NB = 1075.8873 1-4 EEL = 15422.6675 VDWAALS = 153707.8033
EELEC = -937809.7054 EHBOND = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = -521630.7470
BOND = 203.3871 ANGLE = 974.0687 DIHED = 3309.1011
1-4 NB = 1091.6651 1-4 EEL = 15411.0298 VDWAALS = 91794.1575
EELEC = -634414.1564 EHBOND = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
Below is the parameter settings I have:
&cntrl
imin=0,
irest=0,
ntx=1,
ntpr=1000,
ntwx=1000,
!MD settings
nstlim=200000,
dt=0.002,
!Temperature Regulation
ntt=3
gamma_ln=5.0,
ig=-1,
!SHAKE bond length constraints.
ntc=2,
ntf=2,
cut=10,
!Potential function parameters
ntb=1,
iwrap=1,
ioutfm=1,
nmropt=1,
/
&wt
TYPE='TEMP0',
ISTEP1=0,
ISTEP2=150000,
VALUE1=10.0,
VALUE2=300.0,
/
&wt TYPE='END' /
Could anyone please point out to me what could be wrong with the simulation?
Thank you very much!
Best,
Zoey
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Received on Tue Jul 25 2023 - 13:30:01 PDT
