[Octopus-notify] [Octopus] #49: Undeterministic behaviour in octopus 2.1.x

[Octopus]

#49: Undeterministic behaviour in octopus 2.1.x
--------------------------+-------------------------------------------------
 Reporter:  anonymous     |       Owner:  anonymous
     Type:  defect        |      Status:  new      
 Priority:  major         |   Milestone:  2.1      
Component:  octopus-core  |     Version:  2.1.0    
 Keywords:                |  
--------------------------+-------------------------------------------------
 When running several times with the same input, slightly different results
 are obtained and different number of SCF iterations.

 Input file is the benzene example and the compiler is ifc-9.1 32 bits.

 These are the results for the different runs with 2.1.x.

 Number of iterations:

 Info: SCF converged in   35 iterations
 Info: SCF converged in   35 iterations
 Info: SCF converged in   36 iterations
 Info: SCF converged in   30 iterations
 Info: SCF converged in   35 iterations
 Info: SCF converged in   35 iterations
 Info: SCF converged in   35 iterations
 Info: SCF converged in   36 iterations
 Info: SCF converged in   35 iterations


 Total energy:

       Total       =  -1027.91874542
       Total       =  -1027.91874542
       Total       =  -1027.91878895
       Total       =  -1027.91824819
       Total       =  -1027.91874542
       Total       =  -1027.91874541
       Total       =  -1027.91874541
       Total       =  -1027.91878895
       Total       =  -1027.91874468


 In trunk the bug is fixed in part, the number of iterations is constant,
 but energy (and other values) differ.

       Total       =  -1027.91315609
       Total       =  -1027.91411774
       Total       =  -1027.91315610
       Total       =  -1027.91411774
       Total       =  -1027.91315610
       Total       =  -1027.91411774
       Total       =  -1027.91411775
       Total       =  -1027.91411774
       Total       =  -1027.91315609

 Maybe this has to do with the bug fixed in atomic.F90.

-- 
Ticket URL: <http://www.tddft.org/trac/octopus/ticket/49>
Octopus <http://tddft.org/programs/octopus/>
A TDDFT solver