Hi,
I’ve been using 1DRISM to generate .xvv files for various organic solvents. I have found that this either runs smoothly using the various options available with the MDIIS solver, or the 1DRISM calculation fails to start entirely. It doesn’t seem to matter what parameters I use for the calculation (e.g. theory, closure, mdiis etc..), or what solvent I am using. See below an example of the .mdl file I use as input and the two error messages that appears when I try to run the calculation on solvents that fail to start.
## .mdl file ##
%VERSION VERSION_STAMP = V0001.000 DATE = 05/04/21 17:44:17
%FLAG TITLE
%FORMAT(20a4)
NET
%FLAG POINTERS
%FORMAT(10I8)
10 6
%FLAG ATMTYP
%FORMAT(10I8)
1 2 3 4 5 6
%FLAG ATMNAME
%FORMAT(20a4)
N O C31 C32 H1 HC
%FLAG MASS
%FORMAT(5e16.8)
1.40100000e+01 1.60000000e+01 1.20100000e+01 1.20100000e+01 1.00800000e+00 1.00800000e+00
%FLAG CHG
%FORMAT(5e16.8)
-4.49800000e-01 -2.08708000e+00 -3.25678000e+00 -8.22281000e+00 3.39774800e+00 3.10268100e+00
%FLAG LJEPSILON
%FORMAT(5e16.8)
1.70000000e-01 2.10000000e-01 1.09400000e-01 1.09400000e-01 1.57000000e-02 1.57000000e-02
%FLAG LJSIGMA
%FORMAT(5e16.8)
1.82400000e+00 1.66120000e+00 1.90800000e+00 1.90800000e+00 1.38700000e+00 1.48700000e+00
%FLAG MULTI
%FORMAT(10I8)
1 2 1 1 2 3
%FLAG COORD
%FORMAT(5e16.8)
-6.50000000e-01 5.30000000e-02 -0.00000000e+00 -5.65000000e-01 1.25700000e+00
0.00000000e+00 -1.68000000e+00 -5.80000000e-01 -0.00000000e+00 6.22000000e-01
-7.56000000e-01 0.00000000e+00 1.86200000e+00 1.02000000e-01 -0.00000000e+00
5.37000000e-01 -1.39100000e+00 -8.79000000e-01 5.37000000e-01 -1.39100000e+00
8.79000000e-01 2.73600000e+00 -5.48000000e-01 0.00000000e+00 1.89800000e+00
7.37000000e-01 -8.81000000e-01 1.89800000e+00 7.37000000e-01 8.81000000e-01
## typical error messages ##
eunit 0
ERROR> RXRISM: residual is NaN
1
eunit 0
ERROR> Linear equation solver failed.
1
As far as I can tell, the layout of all my .mdl files is identical so the problem must sit with the input parameters within these files. However, I cant see any indication as to what that might be from the error messages that appear. Any help in clearing up and resolving these issues would be much appreciated.
Thanks
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Received on Wed Apr 21 2021 - 02:00:03 PDT
