I will work on this.
Cheers
Hai
On Thu, Oct 22, 2015 at 1:47 PM, Ross Walker <rosscwalker.gmail.com> wrote:
> Hi All,
>
> It looks like update.12 for AMBER 14 did not update the test case output
> for igb8.
>
> http://ambermd.org/bugfixes/14.0/update.12
>
> possible FAILURE: check irest1_ntt0_igb8_ntc2.out.dif
> /usr/local/amber14/test/cuda/gb_ala3
> 53c53
> < Frozen or restrained atoms:
> > gb_alpha_hnu = 0.53705, gb_beta_hnu = 0.36286,
> gb_gamma_hnu = 0.11670
> 54c54
> < ibelly = 0, ntr = 0
> > gb_alpha_cnu = 0.33167, gb_beta_cnu = 0.19684,
> gb_gamma_cnu = 0.09342
> 55c55
> < Molecular dynamics:
> > gb_alpha_nnu = 0.68631, gb_beta_nnu = 0.46319,
> gb_gamma_nnu = 0.13872
> 56c56
> < nstlim = 20, nscm = 50, nrespa = 1
> > gb_alpha_onu = 0.60634, gb_beta_onu = 0.46301,
> gb_gamma_onu = 0.14226
> 57c57
> < t = 0., dt = 0.00050, vlimit = -1.00000
> > gb_alpha_pnu = 0.41836, gb_beta_pnu = 0.29005,
> gb_gamma_pnu = 0.10642
> 58c58
> < SHAKE:
> > Frozen or restrained atoms:
> 59c59
> < ntc = 2, jfastw = 0
> > ibelly = 0, ntr = 0
> 60c60
> < tol = 0.00001
> > Molecular dynamics:
> 61c61
> <
> --------------------------------------------------------------------------------
> > nstlim = 20, nscm = 50, nrespa = 1
>
> ...
>
> The same appears to be true for git master.
>
> Can someone, (Hai?) create an update.14 that updates the igb 8 test cases
> and also update the master please.
>
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
> ---------------------------------------------------------
> | Associate Research Professor |
> | San Diego Supercomputer Center |
> | Adjunct Associate Professor |
> | Dept. of Chemistry and Biochemistry |
> | University of California San Diego |
> | NVIDIA Fellow |
> | http://www.rosswalker.co.uk | http://www.wmd-lab.org |
> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> ---------------------------------------------------------
>
> Note: Electronic Mail is not secure, has no guarantee of delivery, may not
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>
>
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Received on Thu Oct 22 2015 - 11:00:05 PDT
