I am trying to migrate XMIN/LMOD nab scripts working with sander. With
XMIN I see significant differences between nab and sander and would like
to check internal debugging output to find out more about it. I
understand that XMIN internal output can be confusing mixed with sander
output, but I need it for debugging. However, setting xmin_verbosity > 0
in the &xmin.../ block does not seem to have any effect, I cannot see
any internal XMIN output, only the standard sander minimization output.
Is this intentional or have I overlooked something?
Thanks,
Istvan
&cntrl
cut = 999.0,
rgbmax = 999.0,
ntx = 1,
irest = 0,
ipol = 0,
ntb = 0,
igb = 0,
imin = 1,
maxcyc = 5000,
ntmin = 3,
drms = 1e-8,
ntpr = 1,
/
&ewald
eedmeth = 5,
/
&xmin
matrix_vector_product_method = 'forward'
lbfgs_memory_depth = 5,
xmin_method = 'TNCG',
xmin_verbosity = 2,
/
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Received on Wed Feb 20 2019 - 16:00:02 PST
