it's hard to give detailed suggestions without knowing more about how you
submit or run your jobs, but when I have multiple steps to run one after
another I list them in a script and then run the script or submit it to our
job queue. The script can look something like this example:
# step 1: Minimize using the pmemd program (this is the CPU version).
pmemd -O \
-i ./min.in \
-p ./tc5b.1l2y.hmass.parm7 \
-c ./tc5b.1l2y.rst7 \
-o ./min.out \
-x ./min.crd \
-inf ./min.info \
-r ./min.rst7
# step 2: slowly heat the system, with restraints on the protein
backbone to keep it from moving too far.
# use pmemd.cuda, which uses a GPU
pmemd.cuda -O \
-i ./heat.in \
-p ./tc5b.1l2y.hmass.parm7 \
-c ./min.rst7 \
-ref ./min.rst7 \
-o ./heat.out \
-x ./heat.crd \
-inf ./heat.info \
-r ./heat.rst7
On Thu, Jul 8, 2021 at 8:13 AM ankita mehta <mehtaroadies.gmail.com> wrote:
> *Hello all,*
>
> *I am running simulation runs in a loop.*
>
> *In which I want next simulation to run only when my previous run has
> completed .*
>
> *What is the way out for this?*
>
> *Thanks!*
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>
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Received on Thu Jul 08 2021 - 05:30:03 PDT
