[AMBER] Slightly misleading error message: "mcbarint is greater than the number of steps"

From: Neale, Christopher Andrew via AMBER <amber.ambermd.org>
Date: Tue, 28 Jun 2022 19:34:44 +0000


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


   ntx=5, irest=1,

   ntc=2, ntf=2,


   ntpr=100, ntwx=100,


   dt=0.002, cut=8.,

   ntt=1, tautp=10.0,


   ntb=2, ntp=1, barostat=2,




Note: ig = -1. Setting random seed to 650050 based on wallclock time in


| 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,
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Received on Thu Aug 04 2022 - 13:33:40 PDT
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