Hello,
I just ran a 1D-RISM analysis with ethylene glycol and I got this kind
of error:
ERROR> RXRISM: reached steps limit Maxstep= 10000
Note: The following floating-point exceptions are signalling:
IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
STOP 1
My .mdl file is shown below for your reference:
%VERSION VERSION_STAMP = V0001.000 DATE = 12/01/21 21:10:00
%FLAG TITLE
%FORMAT(20a4)
EDO
%FLAG POINTERS
%FORMAT(10I8)
10 4
%FLAG ATMTYP
%FORMAT(10I8)
1 2 3 4
%FLAG ATMNAME
%FORMAT(20a4)
CT HO HC OH
%FLAG MASS
%FORMAT(5e16.8)
1.20100000e+01 1.00800000e+00 1.00800000e+00 1.60000000e+01
%FLAG CHG
%FORMAT(5e16.8)
2.64223350e+00 7.92670050e+00 1.09333800e+00 -1.27556100e+01
%FLAG LJEPSILON
%FORMAT(5e16.8)
6.60000000e-02 0.00000000e+00 3.00000000e-02 1.70000000e-01
%FLAG LJSIGMA
%FORMAT(5e16.8)
1.69430859e+00 0.00000000e+00 1.40307756e+00 1.72297924e+00
%FLAG MULTI
%FORMAT(10I8)
2 2 4 2
%FLAG COORD
%FORMAT(5e16.8)
5.19200000e+00 2.80460000e+01 5.38500000e+00 3.74500000e+00
2.84490000e+01
5.05800000e+00 7.11900000e+00 2.80710000e+01 4.49100000e+00
2.39900000e+00
2.79370000e+01 3.56200000e+00 5.28800000e+00 2.69710000e+01
5.68100000e+00
5.51300000e+00 2.85260000e+01 6.33800000e+00 3.05100000e+00
2.82830000e+01
5.91500000e+00 3.61800000e+00 2.95530000e+01 4.96900000e+00
3.29400000e+00
2.76880000e+01 3.76500000e+00 6.22500000e+00 2.83200000e+01
4.48900000e+00
I think I'm having a convergence problem. I don't know which part of my
.mdl file is giving me that kind of error. Can someone help me?
Alexis
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Received on Sat Dec 04 2021 - 02:30:02 PST
