AMBER: TEST_FAILURES from Qiang Zhong on 2007-08-20 (Amber Archive Aug 2007)

From: Qiang Zhong <zqiang320.webmail.hzau.edu.cn>
Date: Mon, 20 Aug 2007 20:59:28 +0800

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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text/x-patch attachment: TEST_FAILURES.diff

Received on Wed Aug 22 2007 - 06:07:20 PDT