Hello,
I notice that there is an error message “mcbarint is greater than the number of steps!” That gets thrown also when mcbarint=nstlim. Perhaps the error message is technically true if the 1st step is really the 0th step, but I still find the error message confusing. Suggest change to “mcbarint is greater than or equal to the number of steps!”
Here is the input file:
Typical Production MD NVT
&cntrl
ntx=5, irest=1,
ntc=2, ntf=2,
nstlim=100,
ntpr=100, ntwx=100,
ntwr=100,
dt=0.002, cut=8.,
ntt=1, tautp=10.0,
temp0=300.0,
ntb=2, ntp=1, barostat=2,
ioutfm=1,
mcbarint=100,
/
Note: ig = -1. Setting random seed to 650050 based on wallclock time in
microseconds.
| irandom = 1, using AMBER's internal random number generator (default).
| ERROR: mcbarint is greater than the number of steps!
Input errors occurred. Terminating execution.
PS: I realize that this is an unlikely use case for production. I was doing strong scaling benchmarking and was using a smaller number of steps for runs on e.g., 1 core.
Thank you,
Chris.
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Received on Thu Aug 04 2022 - 13:33:40 PDT
