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
>
>
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Received on Wed Jun 14 2017 - 11:00:02 PDT
