Re: [AMBER] Fwd: test serial amber 14 and ambertool15

From: Elvis Martis <elvis.martis.bcp.edu.in>
Date: Wed, 14 Jun 2017 15:27:44 +0000

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


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________________________________
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 - 08:30:03 PDT