Try setting ntpr and ntwx to 1 in order to get step-by-step energy and
structure.
Also I'd try a short run with 10.0 target temperature to see if slower
warming might be possible. I believe using solute restraints during
warming is normal nowadays, and may be your ultimate solution, but I'd
also look at the demos for gradual warming cases.
Bill
On 9/19/20 2:53 AM, Jisha B wrote:
> Dear all,
> I am dealing with a large system of protein-RNA-DNA. I have minimized the
> system. But when I started the heating stage where I have to increase the
> temperature from 0K to 100K, it is stuck at
>
> APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
> using 5000.0 points per unit in tabled values
> TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
> | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
> | CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960
> ---------------------------------------------------
> | Local SIZE OF NONBOND LIST = 101843086
> | TOTAL SIZE OF NONBOND LIST = 101843086
>
> NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS =
> 0.0
> Etot = -1363415.9230 EKtot = 0.0000 EPtot =
> -1363415.9230
> BOND = 2311.6832 ANGLE = 4410.0196 DIHED =
> 19869.1201
> 1-4 NB = 5810.6688 1-4 EEL = 39862.6725 VDWAALS =
> 207873.5245
> EELEC = -1643553.6116 EHBOND = 0.0000 RESTRAINT =
> 0.0000
> Ewald error estimate: 0.6217E-04
>
> It has been in this stage for last one hour. My input for heating is
> Heating Equilibration - constant volume
> &cntrl
> imin = 0,
> irest = 0,
> ntx = 1,
> ntb = 1,
> cut = 10.0,
> ntr = 0,
> ntc = 2,
> ntf = 2,
> tempi = 0.0,
> temp0 = 100.0,
> ntt = 3,
> gamma_ln = 1.0,
> nstlim = 100000, dt = 0.002
> ntpr = 100, ntwx = 100, ntwr = 1000
> /
> When I repeated the simulation, I got the error vlimt exceeded error. How
> to solve this?
>
--
Phobrain.com
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Received on Sat Sep 19 2020 - 03:30:02 PDT
