Hi
Thank you for your support
I used ./configure gnu and my OS is Debian Linux.
If something was wrong because of the different machine, I don't
think the comparison so different like that
Best regards
Truong Co
On Wed, Jun 14, 2017 at 7:55 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
> 0's vs. non-0's is significant. Unless these are all CUDA tests and you
> just have the free version.
>
> What config options did you use? What OS?
>
> Bill
>
>
> On 6/14/17 7:58 AM, co nguyentruong wrote:
> > Dear all
> >
> > I have just installed and made a serial test Amber14 and AmberTool 15 on
> my
> > computer.
> > I got the results but I am not sure whether the test is good or not.
> > Could you give me some advice for this case?
> > The output something like these:
> >
> > 138 file comparisons passed
> > 15 file comparisons failed
> > 0 tests experienced errors
> >
> > The full .diff file in attachement. Some contents of
> > the 2017-06-14_15-40-48.diff file sate:
> >
> > possible FAILURE: check campTI.out.dif
> > /home/co/programinstall/amber/Amber14install/amber14/test/pmemdTI/campTI
> > 365,368c365,368
> > < Etot = 0. EKtot = 0. EPtot = 4.3929
> > < BOND = 36.5819 ANGLE = -2.5879 DIHED =
> > -0.5307
> > < 1-4 NB = -0.0292 1-4 EEL = -85.1242 VDWAALS =
> > 2.5131
> > < EELEC = 53.5699 EHBOND = 0. RESTRAINT = 0.
> > ---
> >> Etot = 0. EKtot = 0. EPtot = 0.
> >> BOND = 0. ANGLE = 0. DIHED = 0.
> >> 1-4 NB = 0. 1-4 EEL = 0. VDWAALS = 0.
> >> EELEC = 0. EHBOND = 0. RESTRAINT = 0.
> > 371d370
> > < DV/DL = 4.3929
> > ---------------------------------------
> > possible FAILURE: check pheMTI0.out.dif
> > /home/co/programinstall/amber/Amber14install/amber14/test/pmemdTI/pheMTI
> > 302,306c302,305
> > < Etot = 0. EKtot = 0. EPtot = 2.8138
> > < BOND = 0. ANGLE = 0. DIHED = -0.0003
> > < 1-4 NB = 0. 1-4 EEL = 1.1504 VDWAALS = 0.
> > < EELEC = 1.6637 EHBOND = 0. RESTRAINT = 0.
> > < DV/DL = 2.8138
> > ---
> >> Etot = 0. EKtot = 0. EPtot = 0.
> >> BOND = 0. ANGLE = 0. DIHED = 0.
> >> 1-4 NB = 0. 1-4 EEL = 0. VDWAALS = 0.
> >> EELEC = 0. EHBOND = 0. RESTRAINT = 0.
> > ---------------------------------------
> > possible FAILURE: check pheMTI1.out.dif
> > /home/co/programinstall/amber/Amber14install/amber14/test/pmemdTI/pheMTI
> > 302,306c302,305
> > < Etot = 0. EKtot = 0. EPtot = 2.7152
> > < BOND = 0. ANGLE = 0. DIHED = -0.0003
> > < 1-4 NB = 0. 1-4 EEL = 1.1399 VDWAALS = 0.
> > < EELEC = 1.5756 EHBOND = 0. RESTRAINT = 0.
> > < DV/DL = 2.7152
> > ---
> >> Etot = 0. EKtot = 0. EPtot = 0.
> >> BOND = 0. ANGLE = 0. DIHED = 0.
> >> 1-4 NB = 0. 1-4 EEL = 0. VDWAALS = 0.
> >> EELEC = 0. EHBOND = 0. RESTRAINT = 0.
> > possible FAILURE: check md1.o.dif
> > /home/co/programinstall/amber/Amber14install/amber14/test/pmemdTI/sodium
> > 293c293
> > < Etot = 0. EKtot = 0. EPtot = 175.6246
> > ---
> >> Etot = 0. EKtot = 0. EPtot = 0.
> > 296,297c296
> > < EELEC = 175.6246 EHBOND = 0. RESTRAINT = 0.
> > < DV/DL = 175.6246
> > ---
> >> EELEC = 0. EHBOND = 0. RESTRAINT = 0.
> > ---------------------------------------
> > possible FAILURE: check out_icfe1_klambda_1_clambda_0.5.p1.dif
> > /home/co/programinstall/amber/Amber14install/amber14/test/
> pmemdTI/ti_ggcc
> > 359,363c359,362
> > < Etot = 0. EKtot = 0. EPtot = 41.0287
> > < BOND = -23.8919 ANGLE = -5.3012 DIHED =
> > -17.3516
> > < 1-4 NB = 1.6260 1-4 EEL = 390.9721 VDWAALS =
> > -9.4466
> > < EELEC = -295.5782 EHBOND = 0. RESTRAINT = 0.
> > < DV/DL = 41.0287
> > ---
> >> Etot = 0. EKtot = 0. EPtot = 0.
> >> BOND = 0. ANGLE = 0. DIHED = 0.
> >> 1-4 NB = 0. 1-4 EEL = 0. VDWAALS = 0.
> >> EELEC = 0. EHBOND = 0. RESTRAINT = 0.
> > ---------------------------------------
> > possible FAILURE: check out_icfe1_klambda_6_clambda_0.5.p1.dif
> > /home/co/programinstall/amber/Amber14install/amber14/test/
> pmemdTI/ti_ggcc
> > 359,363c359,362
> > < Etot = 0. EKtot = 0. EPtot = -10.5122
> > < BOND = -18.2490 ANGLE = -2.6271 DIHED =
> > -3.6671
> > < 1-4 NB = 0.2645 1-4 EEL = 73.5617 VDWAALS =
> > -1.6244
> > < EELEC = -58.1708 EHBOND = 0. RESTRAINT = 0.
> > < DV/DL = -10.5122
> > ---
> >> Etot = 0. EKtot = 0. EPtot = 0.
> >> BOND = 0. ANGLE = 0. DIHED = 0.
> >> 1-4 NB = 0. 1-4 EEL = 0. VDWAALS = 0.
> >> EELEC = 0. EHBOND = 0. RESTRAINT = 0.
> >
> > Thank you very much for your support
> >
> > Best,
> >
> > Truong Co
> >
> >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jun 14 2017 - 16:00:03 PDT
