Dear Elvis Martis
Thank you for your answer. However, if the failures happened because the
test conducted on different machines.
Why was the difference so big?
Best,
Truong Co
On Wed, Jun 14, 2017 at 5:27 PM, Elvis Martis <elvis.martis.bcp.edu.in>
wrote:
> Hi,
>
> these are comparision failures which arise because of different computer
> systems.
>
> I guess you can ignore them.
>
>
> Best Regards
>
> [photo]
>
>
>
> Elvis Martis
> Ph.D. Student (Computational Chemistry)
> at Bombay College of Pharmacy
>
>
> A Kalina, Santacruz [E], Mumbai 400098, INDIA
> W www.elvismartis.in<https://webapp.wisestamp.com/www.elvismartis.in>
> Skype. adrian_elvis12<https://webapp.wisestamp.com/#>
>
>
> [https://ci3.googleusercontent.com/proxy/P0F8-p0kwxKdscp6zsT-
> ZSRttk9OJEsBGiaXej_H2ERz8n2ma5SLHFAWJdKL-wqOlXSGjbmEyga9C8lmU1bs-_
> yPIq3CnazA5eJVDYjce1r-34uwxqjjRnmAtE473lEq28nSHQ=s0-
> d-e1-ft#https://s3.amazonaws.com/images.wisestamp.com/
> icons_for_colors_32/linkedin.png]<http://www.linkedin.com/
> in/elvisadrianmartis/>
>
>
>
>
>
> ________________________________
> From: co nguyentruong <nguoithamdo.gmail.com>
> Sent: 14 June 2017 20:28:38
> To: AMBER Mailing List
> Subject: [AMBER] Fwd: test serial amber 14 and ambertool15
>
> 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
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Received on Wed Jun 14 2017 - 16:30:02 PDT
