Dear SIESTA users,
I’ve currently some problem to run SIESTA for metal surfaces because often the
program crashes with segmentation fault.
It happens mainly with large systems (more than 400 atoms) but also with cells
containing few atomic layers (40 atoms). In general in these calculations the
number of orbitals is quite large.
I was thinking it can be a problem related to memory requirement. In fact I’ve
verified that allowing an higher memory per MPI process SOMETIMES I can
overcome the problem.
Nevertheless, being the segmentation fault always at the same point, i.e. after
the initialization of the DM and the definition of the mesh, I was wandering if
it can be due to a different problem, may be related to the mesh.
In fact it seems quite strange that problem of memory occurs using only 40
atoms….
I have attached below the last lines before the program stop, the first for
large simulation cell, the second for a smaller one.
If you have encountered the same problem and solved, please give me ad advise.
I’ve also tried to use the DirectPhi .true. parameter but never changed.
Thank you in advance
Simona Achilli
***************************************************************************************
InitMesh: MESH = 240 x 240 x 360 = 20736000
InitMesh: (bp) = 120 x 120 x 180 = 2592000
InitMesh: Mesh cutoff (required, used) = 250.000 267.995 Ry
ExtMesh (bp) on 0 = 192 x 132 x 158 = 4004352
New grid distribution: 2
1 1: 120 1: 60 1: 32
2 1: 120 1: 60 33: 180
3 1: 120 61: 120 1: 32
4 1: 120 61: 120 33: 180
New grid distribution: 3
1 1: 120 1: 60 1: 35
2 1: 120 1: 60 36: 180
3 1: 120 61: 120 1: 35
4 1: 120 61: 120 36: 180
Setting up quadratic distribution...
ExtMesh (bp) on 0 = 192 x 132 x 100 = 2534400
***************************************************************************************
New_DM. Step: 1
Initializing Density Matrix...
InitMesh: MESH = 50 x 50 x 1200 = 3000000
InitMesh: Mesh cutoff (required, used) = 300.000 312.872 Ry
* Maximum dynamic memory allocated = 115 MB
