AMBER Archive (2007)

Subject: AMBER: TEST_FAILURES

From: Qiang Zhong (zqiang320_at_webmail.hzau.edu.cn)
Date: Mon Aug 20 2007 - 07:59:28 CDT

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
---------------------------------------

----------------------------------------------------------------------- The AMBER Mail Reflector To post, send mail to amber_at_scripps.edu To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu