[AMBER] AmberTools22 installation compilation file comparisons failed

From: wy202210192022 via AMBER <amber.ambermd.org>
Date: Wed, 19 Oct 2022 14:45:52 +0800 (CST)

Hi ALL:

 

   I am installing AmberTools22 on Ubuntu 22.04(LTS) by compilation. The compilers are: gcc 11.2.0, g++ 11.2.0, and gfortran 11.2.0. The compilation was done according to the Amber 2022 reference manual, chapter 2.1, basic installation guide. At the fifth step, or the make test.serial step of the compilation, it produced the following outputs.

 

1643 file comparisons passed
2 file comparisons failed (0 of which can be ignored)
0 tests experienced errors
Test log file saved as /home/jiashengdiao/amber22///logs/test_at_serial/2022-10-17_17-20-26.log
Test diffs file saved as /home/jiashengdiao/amber22///logs/test_at_serial/2022-10-17_17-20-26.diff

 

 

I then checked the diff file in logs directory, 2022-10-17_17-20-26.diff. Since the above says that "2 file comparisons failed (0 of which can be ignored)", there are the "2 file comparisons results" contained in the diff file as in the following.

 

The top part of the first file comparison is in the following.

 

possible FAILURE: check ired.vec.dif
/home/jiashengdiao/amber22/AmberTools/src/cpptraj/test/Test_IRED
43,60c43,60
< 0.11900 0.02570 -0.02587 0.09724 0.15870 0.10523 0.05125
< 0.09285 0.15586 0.10839 0.07100 0.14124 0.14555 0.05981
< 0.01376 0.14587 -0.02186 0.08313 0.16906 -0.00519 -0.01420
< -0.09414 -0.03231 -0.05297 -0.04443 0.06030 -0.03317 -0.04173
< 0.06093 0.05338 -0.01600 0.04543 0.09756 -0.03045 -0.08865
< 0.10010 0.13681 0.00338 0.06821 -0.00900 -0.04436 0.11188
< 0.09234 0.13166 -0.05892 -0.12593 -0.13304 -0.00339 -0.01504
< 0.05762 0.09075 0.17059 0.09389 -0.03906 -0.11396 0.10535
< 0.05142 0.03984 0.12245 -0.10312 0.03302 0.07751 -0.01576
< -0.03110 0.05419 0.11509 -0.11744 -0.03455 -0.12936 -0.00129
< -0.04625 0.10478 -0.00796 0.02810 -0.01504 -0.02266 -0.11155
< -0.09854 0.03883 -0.11172 -0.10304 0.12761 -0.05988 -0.13930
< -0.08827 0.08648 0.13481 0.12795 0.07128 0.09395 0.15901
< 0.11581 0.04959 0.11072 0.12324 0.07059 0.01234 0.14890
< -0.03839 -0.06587 -0.00414 -0.08421 0.13778 0.00478 -0.05022
< -0.10693 -0.10534 -0.12316 -0.14788 -0.07784 -0.09120 -0.08118
< -0.08654 0.02738 -0.10353 0.01151 0.14084 0.01835 0.04508
< 0.14936 0.01135 -0.01766 0.01196 0.08933 0.06325 -0.10934 
---
>    -0.11900   -0.02570    0.02587   -0.09724   -0.15870   -0.10523   -0.05125
>    -0.09285   -0.15586   -0.10839   -0.07100   -0.14124   -0.14555   -0.05981
>    -0.01376   -0.14587    0.02186   -0.08313   -0.16906    0.00519    0.01420
>     0.09414    0.03231    0.05297    0.04443   -0.06030    0.03317    0.04173
>    -0.06093   -0.05338    0.01600   -0.04543   -0.09756    0.03045    0.08865
>    -0.10010   -0.13681   -0.00338   -0.06821    0.00900    0.04436   -0.11188
>    -0.09234   -0.13166    0.05892    0.12593    0.13304    0.00339    0.01504
>    -0.05762   -0.09075   -0.17059   -0.09389    0.03906    0.11396   -0.10535
>    -0.05142   -0.03984   -0.12245    0.10312   -0.03302   -0.07751    0.01576
>     0.03110   -0.05419   -0.11509    0.11744    0.03455    0.12936    0.00129
>     0.04625   -0.10478    0.00796   -0.02810    0.01504    0.02266    0.11155
>     0.09854   -0.03883    0.11172    0.10304   -0.12761    0.05988    0.13930
>     0.08827   -0.08648   -0.13481   -0.12795   -0.07128   -0.09395   -0.15901
>    -0.11581   -0.04959   -0.11072   -0.12324   -0.07059   -0.01234   -0.14890
>     0.03839    0.06587    0.00414    0.08421   -0.13778   -0.00478    0.05022
>     0.10693    0.10534    0.12316    0.14788    0.07784    0.09120    0.08118
>     0.08654   -0.02738    0.10353   -0.01151   -0.14084   -0.01835   -0.04508
>    -0.14936   -0.01135    0.01766   -0.01196   -0.08933   -0.06325    0.10934
 
 
The second file contains the following comparison output.
---------------------------------------
possible FAILURE:  check nve.out.dif
/home/jiashengdiao/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
---------------------------------------11G
 
>From the first file comparison output, it can be seen that the positive or negative signs of the values are correspondingly or exactly reversed between the two files. The second file comparison seems to tell that Etot values has difference.
 
My questions are:
1. Based on the above compilation outputs or results, is my compilation of AmberTools22 successful or failed? As my understanding or guessing, the compilation output "0 tests experienced errors" seems to tell that the compilation is successful, since it seems to mean that all tests passed or zero failure. 
 
2. As for the other compilation output "2 file comparisons failed", it seems to me that the second file comparison result occurs because of different machine runoff differences, but what about the first file comparison result, the reversed signs of the values between the two files? Should I be concerned about these 2 file comparisons outputs, or one of them?
 
Thanks very much!
 
Sincerely,
Jiasheng Diao
2022.10.19
 
 
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Oct 19 2022 - 00:00:02 PDT
Custom Search