No, these failures are in the last decimal place, and as such should not
influence your simulation.
Qiang Zhong wrote:
> Dear Amber users:
>
> I am installing amber9.0, today, when I finish make test.serial
> I get some failures, I want to know whether these failures influence my
> simulation, I am preparing do QM/MM simulation of protein, the failure
> is just in qmmm2.the attachemt is TEST_FAILURES.
>
> some content is below:
> possible FAILURE: check nma.out.dif
> /home/internet/Soft/Amber/amber9/test/qmmm2/pure_QM_MD
> 151c151
> < 9 -4.774E+1 1.440E+1 5.237E+1 C 5
> ---
>
>> 9 -4.774E+1 1.440E+1 5.236E+1 C 5
>>
> ---------------------------------------
> possible FAILURE: check nma_md_qmgb1.out.dif
> /home/internet/Soft/Amber/amber9/test/qmmm2/pure_QM_MD
> 147c147
> < Etot = -41.306 EKtot = 10.661 EPtot = -51.967
> ---
>
>> Etot = -41.306 EKtot = 10.661 EPtot = -51.968
>>
> 154c154
> < Etot = -41.315 EKtot = 11.200 EPtot = -52.516
> ---
>
>> Etot = -41.316 EKtot = 11.200 EPtot = -52.516
>>
> ---------------------------------------
> possible FAILURE: check nma_md_quintet.out.dif
> /home/internet/Soft/Amber/amber9/test/qmmm2/pure_QM_MD
> 166c166
> < Etot = 353.957 EKtot = 21.602 EPtot = 332.355
> ---
>
>> Etot = 353.957 EKtot = 21.601 EPtot = 332.355
>>
> ---------------------------------------
>
>
>
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Received on Wed Aug 22 2007 - 06:07:21 PDT
