[gmx-developers] gmxtest and GROMACS cvs again

[Rafael R. Pappalardo]

Dear All,

I am still fighting with GROMACS CVS and Altix. I am now convinced that the 
gmxtest version is not compatible with the current CVS version. If I run in 
serial almost everything is OK (I will report later). But if I run in 
parallel I obtain several complains about obsolete features and incompatible 
options.

After solving the problem with the grompp flag
./gmxtest.pl -np 2 simple complex reports:
1 out of 16 simple tests FAILED
8 out of 14 complex tests FAILED

All kernel test finished without problem.

Fatal error:
ns type Simple is not supported with domain decomposition

appears in several tests:
simple/bham
complex/water
complex/urea
complex/tip4p
complex/sw
complex/argon
complex/aminoacids
complex/acetonitrilRF

Fatal error:
Could not find an appropriate numbers of separate PME nodes that is a multiple 
of the fourier grid x (27) and y (27) components.

appears in complex/nacl

Changing -np 2 to -np 3 solve the problem with the nacl test.


I am doing something wrong?

Sincerely,
-- 
Dr. Rafael R. Pappalardo
Dept. Physical Chemistry, Univ. de Sevilla (Spain)
e-mail: rafapa at us.es