[Rings-code-news] Fwd: SIGSEV Problem with RINGS-1.3.0

[Sharat C. <sha...@gm...>]

Hi

I am trying to calculate the rings statistics for Y2Ti2O7 and Y2TiO5 ideal
crystals. For this I am running the rings code with both the crystal full
unit cells exported as XYZ files. Y2Ti2O7 is Fd-3m (Cubic) and Y2TiO5 is
Pnma (Orthorhombic) with all angles 90. The input XYZ files are attached
with this mail ('Y2Ti2O7.xyz' and 'y2tio5.xyz').

My problem is that while the rings code completes the analysis for Y2TiO5
structure, it crashes with SIGSEV signal for Y2Ti2O7 structure. The inputs
for both the structures and the options file is also attached with this
mail ('my_input5' for Y2TiO5, 'my_input7' for Y2Ti2O7 and 'options').

I will be thankful if you can please tell me what is it that I have to
change in input for Y2Ti2O7 to make the code run?

The output from Y2Ti2O7 rings crash is given below:

***************************************************************

                      RINGS v1.3 Start

     Started on 23/06/2016 at 11:11:00 MET +05:30 from GMT

***************************************************************


==========      Options      ==========

  =>  Periodic Boundary Conditions applied
  =>  Atomic positions in real coordinates
  =>  Calculate bond properties
  =>  Calculate rings statistics
    =>  Using all atoms as nodes
    =>  Pure ABAB rings
    =>  Find all rings in the simulation box
    =>  Shortest path rings statistics
    =>  King's rings statistics
    =>  SP + homopolar bonds rings statistics
    =>  King's + homopolar bonds rings statistics
  =>  Calculate voids distribution

========      End Options      ========



********************* Bonding Properties **********************

              => Allocation of memory complete <=

Writting of bonding properties file: bonds/bond-prop.dat

Existence of a bond between two atoms i (α) and j (β)
if the two following conditions are verified:
    1) Dij < first minimum of the total RDF ( 3.7600000, Å )
    2) Dij < rcut(α,β)\n

Averaged coordination number (total) for Y :     8.375000
Averaged coordination number Y -Y  (Rcut[α,β]= 13.5000000):   0.000000 or
0.00%
Averaged coordination number Y -Ti (Rcut[α,β]=  8.7100000):   3.000000 or
 35.82%
Averaged coordination number Y -O  (Rcut[α,β]= 13.5000000):   5.375000 or
 64.18%

Averaged coordination number (total) for Ti:     9.937500
Averaged coordination number Ti-Y  (Rcut[α,β]=  8.7100000):   3.000000 or
 30.19%
Averaged coordination number Ti-Ti (Rcut[α,β]= 13.5000000):   0.000000 or
0.00%
Averaged coordination number Ti-O  (Rcut[α,β]= 13.5000000):   6.937500 or
 69.81%

Averaged coordination number (total) for O :     3.517857
Averaged coordination number O -Y  (Rcut[α,β]= 13.5000000):   1.535714 or
 43.65%
Averaged coordination number O -Ti (Rcut[α,β]= 13.5000000):   1.982143 or
 56.35%
Averaged coordination number O -O  (Rcut[α,β]=  7.7100000):   0.000000 or
0.00%

              => Distance matrix 1x1x1 computed <=

**************************** Rings ****************************

                   All rings in the unit cell

              => Allocation of memory complete <=

Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.

Backtrace for this error:
#0  0x379A018FD7
#1  0x379A0195A4
#2  0x377D8359AF
#3  0x424249 in save_ring_ at rings.F90:732
#4  0x42CF6B in check_liste_3_ at trings.F90:414
#5  0x42D171 in inside_list_3_ at trings.F90:549
#6  0x42D197 in inside_list_3_ at trings.F90:555
#7  0x42D197 in inside_list_3_ at trings.F90:555
#8  0x42D197 in inside_list_3_ at trings.F90:555
#9  0x42D197 in inside_list_3_ at trings.F90:555
#10  0x42D197 in inside_list_3_ at trings.F90:555
#11  0x42D197 in inside_list_3_ at trings.F90:555
#12  0x42D197 in inside_list_3_ at trings.F90:555
#13  0x42D197 in inside_list_3_ at trings.F90:555
#14  0x42D197 in inside_list_3_ at trings.F90:555
#15  0x42D197 in inside_list_3_ at trings.F90:555
#16  0x42D197 in inside_list_3_ at trings.F90:555
#17  0x42D197 in inside_list_3_ at trings.F90:555
#18  0x42D197 in inside_list_3_ at trings.F90:555
#19  0x42D197 in inside_list_3_ at trings.F90:555
#20  0x42D197 in inside_list_3_ at trings.F90:555
#21  0x42D197 in inside_list_3_ at trings.F90:555
#22  0x42D197 in inside_list_3_ at trings.F90:555
#23  0x42D920 in trings_ at trings.F90:173
#24  0x423A1D in initrings_ at initrings.F90:130
#25  0x477E85 in rings_code at rings_main.F90:312
Segmentation fault




-- 
_______________________________
Dr. Sharat Chandra
Materials Physics Division
Materials Science Group
Indira Gandhi Centre for Atomic Research
Kalpakkam 603102, TN, India
Phone: +91-44-27480500*22167 (O)
            +91-44-27481521 (R)
email: sha...@gm...