The ABINIT Users Mailing List ( CLOSED )

[dekoning@ifi.unicamp.br]

I just compiled ABINIT version 5.3.3 on an Altix system, based on the Intel 
Itanium 2 processor using the Intel Fortran Compiler, version 9.0. I did not 
use any special flags, just running "./configure" and "make". It produced the 
executables (serial version to begin with) and then I ran the test run #1 
from the Tutorial (http://www.abinit.org/Infos_v5.2/tutorial/lesson_1.html). 
It runs OK and completes the job within a second or so. Then, as suggested in 
the tutorial, I compared the output file t11.out to that in the Refs 
directory. There should not be any large differences, but to my surprise 
there are in fact very large differences between the two results. For 
instance, the converged total energy of my run (9th iteration) is 
-0.32750890496212 Hartree, while the reference result (6 iterations) is 
-1.1037224213136 Hartree. One thing that I noticed is that there are 22 
warnings in my log file. They all read: 


cgwf : WARNING: New trial energy at line is higher than former.


This seems to be something related to the conjugate-gradient minimization.



To check I also built the same code on my own P4 Linux box using the same 
compiler, also running only "./configure" and "make". For this machine there 
is no problem, and  test run #1 gives the same results as the reference file 
in the directory /Refs. 

Any idea what the problem on the Altix system might be?