Dear Amber community,
After having installed the CPU version of Amber 22 (with update 4) on an Ubuntu workstation, following the manual, a ran the
tests. As a result, 5 file comparisons failed (2 of which can be ignored). The documentation states that differences (in the *.dif
files) may involve round-off in the final digit printed. Thus, two more issues could be ignored (one even have no differences at
all but still registered as failure, i.e. MMPBSA_Decomp_Residue). However, for nve, the difference is not only in the final digit.
What can I do? should I simply ignore that?
Here the outcome of *.diff, regarding those two errors:
--------------------------------------- NO apparent difference
possible FAILURE: check /home/tga_user/amber22///AmberTools/src/mm_pbsa/Examples/05_MMPBSA_Decomp_Residue/test_statistics.out.dif
/home/tga_user/amber22/AmberTools/src/mm_pbsa/Examples/05_MMPBSA_Decomp_Residue
6c6
< 3 7 4.63 1.13 12.69 0.81 17.32 1.91 -3.33 0.41 -3.26 0.40 -6.59 0.47 8.88 1.61 -7.44 2.08 1.44 1.72 10.19 1.05 1.99 2.96 12.18
2.74 -4.34 1.06 -3.17 1.62 -7.50 1.08 0.02 0.01 0. 0. 0.02 0.01 -4.31 1.07 -3.17 1.62 -7.48 1.08 5.87 0.39 -1.17 1.35 4.70 1.72
-3.19 0.70 -0.59 0.74 -3.78 0.65 -3.17 0.71 -0.59 0.74 -3.76 0.66 7.01 0.62 1.41 2.29 8.42 2.49
> 3 7 4.63 1.13 12.69 0.81 17.32 1.91 -3.33 0.41 -3.26 0.40 -6.59 0.47 8.88 1.61 -7.44 2.08 1.44 1.72 10.19 1.05 1.99 2.96 12.18
2.74 -4.34 1.06 -3.17 1.62 -7.50 1.08 0.02 0.01 0. 0. 0.02 0.01 -4.31 1.07 -3.17 1.62 -7.48 1.08 5.87 0.39 -1.17 1.35 4.70 1.72
-3.19 0.70 -0.59 0.74 -3.78 0.65 -3.17 0.71 -0.59 0.74 -3.76 0.66 7.01 0.62 1.40 2.29 8.42 2.49
### Maximum absolute error in matching lines = 1.00e-02 at line 6 field 65
### Maximum relative error in matching lines = 7.14e-03 at line 6 field 65
--------------------------------------- Higher difference that "expected"
possible FAILURE: check nve.out.dif
/home/tga_user/amber22/test/pgm_512wat
189c189
< Etot = 0.0156 EKtot = 3.2681 EPtot = 3.2825
> Etot = 0.0175 EKtot = 3.2681 EPtot = 3.2825
### Maximum absolute error in matching lines = 1.90e-03 at line 189 field 3
### Maximum relative error in matching lines = 1.22e-01 at line 189 field 3
---------------------------------------
Thanks in advance. I am looking forward to your help.
Best regards,
Freddy
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Received on Wed Feb 01 2023 - 02:30:03 PST
