Dear siesta users I try to use siesta 3.1 on Ubuntu for a medium size system with about 800 atoms and 4000 orbitals on a a computer with 24 thread. Unfortunately an error happens as follow with this message "APPLICATION TERMINATED WITH THE EXIT STRING: Hangup (signal 1)" When I run this system on 4 core. But with more cores the error goes away. In but state RAM is same. I think it is related to environmental parameters such which in ulimit but I am not sure.
Is there any idea? Would you please let me know your advise
our experiences? I have attached my fdf file.
* Maximum dynamic memory allocated = 4 MB
siesta: ==============================
Begin MD step = 1
==============================
outcell: Unit cell vectors (Ang):
20.000000 0.000000 0.000000
0.000000 16.000000 0.000000
0.000000 0.000000 65.500000
outcell: Cell vector modules (Ang) : 20.000000 16.000000 65.500000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 20960.0000
New_DM. Step: 1
Initializing Density Matrix...
TRANSIESTA: No TS-DensityMatrix file found
TRANSIESTA: Initialization runs using diagon
InitMesh: MESH = 180 x 144 x 576 = 14929920
InitMesh: Mesh cutoff (required, used) = 200.000 213.729 Ry
APPLICATION TERMINATED WITH THE EXIT STRING: Hangup (signal 1)
Best Regards
Reza Kalantari Nezhad
Computational Nanotechnology PhD
Tehran
Iran
[email protected]
[email protected]
Cell Phone: +98-935-2578543 & +98-912-7633204
--
Best Regards
Reza Kalantari Nezhad
PhD Student
Mechanical Engineering
Amir Kabir University of Technology (Tehran Polytechnic)
Tehran
Iran
[email protected]
Mobile Phone: 0098-935-2578543
fet.fdf
Description: Binary data
