AMBER Archive (2007)

Subject: Re: AMBER: TEST_FAILURES

From: Qiang Zhong (zqiang320_at_webmail.hzau.edu.cn)
Date: Mon Aug 20 2007 - 19:43:23 CDT

Thank you very much!

在您的来信中曾经提到:
>From: Martin Stennett <martin.stennett_at_postgrad.manchester.ac.uk>
>Reply-To: amber_at_scripps.edu
>To: amber_at_scripps.edu
>Subject: Re: AMBER: TEST_FAILURES
>Date:Mon, 20 Aug 2007 13:56:36 +0100
>
>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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