On Sat, Jun 27, 2020, Shreeramesh wrote:
>
>Running: /apps/chpc/chem/amber/14/bin/sqm -O -i sqm.in -o sqm.out
>Error: cannot run "/apps/chpc/chem/amber/14/bin/sqm -O -i sqm.in -o
>sqm.out" of bcc() in charge.c properly, exit
You could try running sqm on its own, to see if there are any error
messages sent to the terminal that you may be missing. It could be
something like running out of time.
Also, you could try skipping the minimization, which is where the sqm
run stopped. See note #7 on p. 294 of the Amber 2020 Reference Manual.
(If you are really using Amber14, you should definitely get the most
recent version-- there are six years worth of improvements and bug fixes
that may be affecting your results.)
....dac
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Received on Sat Jun 27 2020 - 18:30:03 PDT
