Dear amber users,
I have installed Amber12 with CUDA-5.0 + intel 13.
I got following possible failures at "make test" stage.
84 file comparisons passed
5 file comparisons failed
0 tests experienced errors
The failed results are following
possible FAILURE: check nucleosome_md1_ntt1.out.dif
/usr/local/amber12/test/cuda/nucleosome
264c264
< Etot = 4.9730 EKtot = 96.8898 EPtot =
100.6863
> Etot = 4.9735 EKtot = 96.8895 EPtot =
100.6863
### Maximum absolute error in matching lines = 5.00e-04 at line 264 field 3
### Maximum relative error in matching lines = 1.01e-04 at line 264 field 3
---------------------------------------
possible FAILURE: check jac.out.dif
/usr/local/amber12/test/cuda/jac
112c112
< Etot = 0.2325 EKtot = 47.0785 EPtot =
47.0434
> Etot = 0.2317 EKtot = 47.0782 EPtot =
47.0434
### Maximum absolute error in matching lines = 8.00e-04 at line 112 field 3
### Maximum relative error in matching lines = 3.45e-03 at line 112 field 3
---------------------------------------
possible FAILURE: check mdout.dhfr.dif
/usr/local/amber12/test/cuda/dhfr
206c206
< Etot = 0.1627 EKtot = 54.6592 EPtot =
54.6896
> Etot = 0.1629 EKtot = 54.6594 EPtot =
54.6896
### Maximum absolute error in matching lines = 2.00e-04 at line 206 field 3
### Maximum relative error in matching lines = 1.23e-03 at line 206 field 3
---------------------------------------
possible FAILURE: check mdout.dhfr.ntr1.dif
/usr/local/amber12/test/cuda/dhfr
267c267
< Etot = 0.2225 EKtot = 63.7689 EPtot =
63.8465
> Etot = 0.2227 EKtot = 63.7686 EPtot =
63.8465
### Maximum absolute error in matching lines = 2.00e-04 at line 267 field 3
### Maximum relative error in matching lines = 8.99e-04 at line 267 field 3
---------------------------------------
possible FAILURE: check mdout.ips.amd1.dif
/usr/local/amber12/test/cuda/amd/gact_ips
252c252
< Etot = 0.2868 EKtot = 113.9212 EPtot =
113.9790
> Etot = 0.2867 EKtot = 113.9213 EPtot =
113.9790
### Maximum absolute error in matching lines = 1.00e-04 at line 252 field 3
### Maximum relative error in matching lines = 3.49e-04 at line 252 field 3
---------------------------------------
Do I have to worry about this results ? Or simply is it within tolerable
range with machine dependence ?
Thanks.
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Received on Mon Aug 05 2013 - 12:30:03 PDT
