[Dock-fans] Check_serial.out

[Scott Brozell]

Hi,

On Wed, 7 May 2008, Francesco Pietra wrote:

> Following bug1 and bug2 fixes and re-compilation of Dock6.2, it seems to me that some diff from the test are rather large. I wonder whether that is correct. As such alleged large diff are many, the check_serial.out is attached here. That from parallel compilation of dock6.mpi would also be available on request.
> 

It does not look like the only change was applying those bugfixes.

bugfix 1 can only affect tests with amber_score_movable_region=distance.
There are two such tests
amber_score_1lgu/move_by_distance
amber_score_1lgu/verbose_move_by_distance
The diffs for the latter and all your other amber tests are showing
round off errors:
./amber_score_1lgu/verbose_move_by_distance.dockout.dif
176,177c176,177
< ff:   1    -63.      8.      4.    -67.      0.     -8.  2.E+1
< md:           1      0.      12.     -63.     -50.     292.
---
> ff:   1    -62.      8.      4.    -67.      0.     -8.  2.E+1
> md:           1      0.      12.     -62.     -50.     292.
I saw no such diffs in before and after bugfix1 testing.

bugfix 2 should affect only test anchor_and_grow/flex5
I saw no other diffs in before and after bugfix2 testing.
Id be less surprised to find issues with bugfix 2, but
I am skeptical that this bugfix is the cause of your diffs.

Note these diffs in a program unaffected by the bugfixes:
./sphere_generation/selected_spheres.sph.dif
12c12
<   101  18.49   9.24  66.76   1.    3 0  0
---
>   101  18.49   9.24  66.76   1.  209 0  0

All this suggests to me that more has changed than just applying
the bugfixes.  Are the OS, compilers, etc unchanged ?
Your diffs look like the usual ones due to inadequacies in the
test suite as far eliminating noise from binary files,
floating point arithmetic, etc. across different platforms.


> UMA type machine dual-opterons, Debian Linux amd64 lenny;
> gcc -v
> reports
> gcc 4.2.3 (Debian 4.2.3-3)
> 
> 
> g77 -v (or f77 -)
> report:
> reading from /usr/lib/gcc/x86_64-linux-gnu/3.4.6/specs
> Configured with: ../src/configure -v --enable-languages=c,c++,f77,pascal --prefix=/usr --libexecdir=/usr/lib --with-gxx-include-dir=/usr/include/c++/3.4 --enable-shared --with-system-zlib --enable-nls --without-included-gettext --program-suffix=-3.4 --enable-__cxa_atexit --enable-clocale-clocale=gnu --enable-libstdcxx-debug x88_64-linux-gnu
> Thread model: posix
> gcc version 3.4.6 (Debian 3.3.6-6)
> 
> I do not understand why different versions of gcc are reported from the two different commands above.

You have two separate gnu compiler installations.
Probably new compilers were installed.
Recent versions of gnu compilers do not have g77.
Probably we shall retire g77 or at least prefer gfortran soon.

Scott