-----Original message----- From: Ludwig, Stephan <[email protected]> Sent: Wednesday 9th September 2015 17:36 To: [email protected] Subject: [SIESTA-L] optical calculations: severe (174): SIGSEGV, segmentation fault occurred
Hi, I'm working with Siesta on a cluster so far everything went fine, scf calculations, relaxations, bandstructures... But now I try to calculate the absorption of an organic salt (a solid with 236 atoms in a unit-cell). The scf convergence is reached and the programm wants to start the optical calculations. But it does not succeed. I receive the following error-message: Optical: Polarization type = polycrystal Optical: Minimum of energy range = 0.0000 Ry Optical: Maximum of energy range = 10.0000 Ry Optical: Gaussian broadening = 0.0000 Ry Optical: Scissor operator = 0.0000 Ry Optical: Number of bands = 480 Optical: Number of electrons = 870 Optical: BZ mesh dimensions = 4 8 8 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source $ siesta 00000000005F66AA Unknown Unknown Unknown siesta 00000000005E702F Unknown Unknown Unknown siesta 000000000080457C Unknown Unknown Unknown siesta 0000000000491E2C Unknown Unknown Unknown libc.so.6 0000003096E1ED5D Unknown Unknown Unknown siesta 0000000000491D29 Unknown Unknown Unknown etc. The last block is repeated for all the ten procs I try to use. I use ten procs on a single fat node (pmem=32000mb). Can anybody tell me whats wrong? Thanks and regards Stephan Ludwig
