The ABINIT Users Mailing List ( CLOSED )

[sevik@fen.bilkent.edu.tr]

Hi
I have compiled the abinit-4.6 with pgf90. (Platform = sun firev20z, it has 
two AMD opteron )
I have observed same error with Paul* durin the calculation of tpaw1_1.in 
with tpaw1_x.files.
The calculation of first data set finished and the program gives Segmentation 
fault error and never starts the data set two.

*I am testing the PAW implementation in Abinit 4.6.4 (and before that 4.6.3) 
and I have observed the same error for all the calculations, not just the 
relaxations. If you make a convergence test with a lot of datasets, the 
calculation will stop, giving a max memory error after a few datasets. It 
seems like there is an internal memory that always grows.


Error like this

*********** Rhoij (atom   2, ispden=1) **********
  0.95334   0.14829   0.00000   0.00000   0.00000   0.00000   0.00000   
0.00000
  0.14829   0.30144   0.00000   0.00000   0.00000   0.00000   0.00000   
0.00000
  0.00000   0.00000  11.68945   0.00000   0.00000  -7.90277   0.00000   
0.00000
  0.00000   0.00000   0.00000  11.68945   0.00000   0.00000  -7.90277   
0.00000
  0.00000   0.00000   0.00000   0.00000  11.68945   0.00000   0.00000  
-7.90277
  0.00000   0.00000  -7.90277   0.00000   0.00000   5.34816   0.00000   
0.00000
  0.00000   0.00000   0.00000  -7.90277   0.00000   0.00000   5.34816   
0.00000
  0.00000   0.00000   0.00000   0.00000  -7.90277   0.00000   0.00000   
5.34816

ETOT  6  -11.027285148103    -1.718E-11 8.895E-06 4.370E-12 0.000E+00 
0.000E+00
scprqt: <Vxc>= -5.0609245E-01 hartree

At SCF step    6, etot is converged :
 for the second time, diff in etot=  1.718E-11 < toldfe=  1.000E-07
Segmentation fault