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?
--
Jisha
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Received on Sat Sep 19 2020 - 03:00:02 PDT
