segmentation fault because NSW is set too high
Posted: Fri Dec 23, 2005 3:11 pm
For this system
http://www.fkp.uni-hannover.de/~meyer/N ... system.tgz
and some similar that I have tried VASP crashes with a segmentation fault
after the first ionic step on several architectures (Athlon, Opteron, Power4)
when NSW is set 'too high'.
The critical value for this system is different from system to system
(Athlon: >=415, Opteron: >=464, Power4: >500 and <1000).
In the supplied INCAR file NSW is set 1000 which should trigger this behaviour
anyway. A (converged) WAVECAR file is supplied to fasten up experimenting
with different values for NSW.
Of course, 1000 are rather many ionic steps. However, more around
500 steps may be necessary for systems like slabs for simulation of the
adsorption of complex molecules (~ 50 non fixed atoms...).
http://www.fkp.uni-hannover.de/~meyer/N ... system.tgz
and some similar that I have tried VASP crashes with a segmentation fault
after the first ionic step on several architectures (Athlon, Opteron, Power4)
when NSW is set 'too high'.
The critical value for this system is different from system to system
(Athlon: >=415, Opteron: >=464, Power4: >500 and <1000).
In the supplied INCAR file NSW is set 1000 which should trigger this behaviour
anyway. A (converged) WAVECAR file is supplied to fasten up experimenting
with different values for NSW.
Of course, 1000 are rather many ionic steps. However, more around
500 steps may be necessary for systems like slabs for simulation of the
adsorption of complex molecules (~ 50 non fixed atoms...).