Hi, all
Does anyone know how to figure out these problems?
On 10/17/07, gong wb <bnmrcamber.gmail.com> wrote:
> Dear Scott,
> Thanks for your reply. We have check the ptraj.out and find that
> we had only used -bintraj in paralllel compile, so the ptraj does not
> support bintraj. Thus, we recompile both serial and parallel amber9,
> both with -bintraj. This time, we passed bintraj test. But we still
> got three possible failures, which is the same as we reported last
> time.
> Here is the diff file:
> possible FAILURE: check mdout.jar.001.dif
> /public/amber9/test/jar_multi
> 177c177
> < Etot = -3538.3785 EKtot = 478.2764 EPtot =
> -4016.6548
> ---
> > Etot = -3538.3784 EKtot = 478.2764 EPtot = -4016.6548
> 180c180
> < EELEC = -18.4200 EGB = -2503.6434 RESTRAINT =
> 3.6286
> ---
> > EELEC = -18.4199 EGB = -2503.6434 RESTRAINT = 3.6286
> ---------------------------------------
> possible FAILURE: check rem.log.dif
> /public/amber9/test/rem_gb_4rep
> 26c26
> < 2 1.15 234.76 -3.24 300.00 400.00 0.80
> ---
> > 2 1.15 261.02 -4.61 300.00 400.00 0.80
> ---------------------------------------
> possible FAILURE: check reminfo.000.dif
> /public/amber9/test/rem_gb_4rep
> 16,20c16,20
> < NSTEP = 100 TIME(PS) = 100.800 TEMP(K) = 234.76 PRESS = 0.
> < Etot = 21.0164 EKtot = 24.2585 EPtot =
> -3.2421
> < BOND = 14.3725 ANGLE = 19.8208 DIHED =
> 25.4361
> < 1-4 NB = 5.7103 1-4 EEL = 182.5250 VDWAALS =
> -5.9319
> < EELEC = -213.6574 EGB = -31.5175 RESTRAINT = 0.
> ---
> > NSTEP = 100 TIME(PS) = 100.800 TEMP(K) = 261.02 PRESS = 0.
> > Etot = 22.3628 EKtot = 26.9719 EPtot = -4.6092
> > BOND = 14.9791 ANGLE = 17.9986 DIHED = 25.4386
> > 1-4 NB = 5.6257 1-4 EEL = 182.4183 VDWAALS = -5.8981
> > EELEC = -213.4152 EGB = -31.7563 RESTRAINT = 0.
> ---------------------------------------
> And now, we can say that the last two possible failure is
> reproducible. How can we figure them out?
>
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Received on Sun Oct 21 2007 - 06:07:39 PDT
