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 |
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Received on Thu Oct 22 2015 - 11:00:03 PDT
