Hi,
Thanks for the detailed report.
We shall investigate producing a bug fix.
scott
On Thu, May 18, 2017 at 01:22:00AM +0800, liu junjun wrote:
> I figure out there is a bug for xmin with ibelly turned on. The RMS should
> be calculated as:
> sqrt( force*force / number_of_moving_atoms )
> but in the current code the RMS is calculated as:
> sqrt( force*force / number_of_total_atoms )
>
> So xmin is not really converged as it reports. This bug might be fixed by
> adding the following one line code at line 1148 of lmod.F90, right after
> the code "forces(1:3*nrp) = 1.d0":
> if (ibelly .eq. 1) call bellyf(nrp,ix(ibellygp),forces)
>
>
> Hope this helps people who like to use xmin with ibelly.
>
> Junjun
>
> On Tue, May 16, 2017 at 5:53 PM, liu junjun <ljjlp03.gmail.com> wrote:
>
> > Hi all,
> >
> > I have a question about convergence criteria when xmin is used. I am using
> > AmberTools17. It looks like the calculation stops before the maxcyc and
> > before reaching the drms. In addition, there is no report for "FINAL
> > RESULTS". Is it normal or did I miss something?
> >
> > The following is my input for a minimization:
> > ============>
> > Minimization
> > &cntrl
> > imin = 1, maxcyc = 5000,
> > ntpr=100, cut = 999.0,
> > drms=0.001
> > ntb=0, ntmin=3,
> > ibelly=1
> > bellymask=":CU<:15&!((:60,84,93,258,262,295&!.C,O,N,H,CA,
> > HA)|:392,393,487)"
> > /
> > <============
> >
> > The end of the output is as follows:
> > =========>
> > NSTEP ENERGY RMS GMAX NAME NUMBER
> > 1100 -5.2325E+03 3.4317E-03 4.4629E-02 CE2 3639
> >
> > BOND = 88.3853 ANGLE = 332.4394 DIHED =
> > 1840.3233
> > VDWAALS = -1958.7768 EEL = -13374.8857 HBOND =
> > 0.0000
> > 1-4 VDW = 560.3621 1-4 EEL = 7279.6694 RESTRAINT =
> > 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX NAME NUMBER
> > 1144 -5.2325E+03 1.6598E-03 1.7548E-02 HG2 1271
> >
> > BOND = 88.3869 ANGLE = 332.4217 DIHED =
> > 1840.2660
> > VDWAALS = -1958.7615 EEL = -13374.7458 HBOND =
> > 0.0000
> > 1-4 VDW = 560.3578 1-4 EEL = 7279.5895 RESTRAINT =
> > 0.0000
> >
> > ------------------------------------------------------------
> > --------------------
> > 5. TIMINGS
> > ------------------------------------------------------------
> > --------------------
> >
> > | Build the list 0.19 (97.95% of List )
> > | Other 0.00 ( 2.05% of List )
> > | List time 0.19 ( 0.20% of Nonbo)
> > | Short_ene time 95.01 (99.70% of Direc)
> > .........
> > <=========
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Received on Wed May 17 2017 - 12:00:02 PDT
