Hi Rahul,
These are just minor roundoff differences. Nothing to worry about.
All the best
Ross
On 10/30/12 10:47 AM, "Rahul Banerjee" <rahul.banerjee.chemistry.msu.edu>
wrote:
>Dear Amber users,
>
>We are in the process of installing and testing Amber12.
>
>All the tests passed except these two. Attached is the error message for
>the tests. Do anybody has any clue?
>
>
>possible FAILURE: check gcg.dip.o.dif
>/opt/software/Amber/12--Intel-12.1.2.273/test/rdc
>
>351c351
>< 196 H5'1 DA 7 0.14 0.63 0.96
>---
> > 196 H5'1 DA 7 0.14 0.62 0.96
>376c376
>< 512 H5'1 DA 17 0.13 0.63 0.98
>---
> > 512 H5'1 DA 17 0.13 0.62 0.98
>
>---------------------------------------
>
>possible FAILURE: check crambin_md_qmgb2_aq2.out.dif
>/opt/software/Amber/12--Intel-12.1.2.273/test/qmmm2/crambin_2
>231c231
>< Etot = -1567.735 EKtot = 97.160 EPtot = -1664.896
>---
> > Etot = -1567.735 EKtot = 97.160 EPtot = -1664.895
>
>Thanks in advance.
>
>With best regards,
>Rahul
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Received on Tue Oct 30 2012 - 11:30:03 PDT
