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Curtin University
GULP

GULP Bug Reports

In the event that you do find a bug, please send an email to gulpcode@curtin.edu.au. Remember to attach your input file and any other files required to reproduce the error, as well as a description of the bug and machine/compiler being used. Please make absolutely sure that it is a bug and not a user error before submitting the report!

The following bugs have be found and fixed for gulp4.2.0 onwards:
  • 16/01/15 : Memory reallocation issue for projected DOS fixed
  • 13/01/15 : Error for bond order when only attractive or repulsive term is specified
  • 17/06/14 : Bug in flags for Ryckaert torsion fixed
  • 11/12/14 : Bug in eam_alloy option found and fixed in 4.3 release
The following bugs have be found and fixed for gulp4.0.1 onwards:
  • 17/05/12 : The value of rho0 was incorrect in the library file meam_1nn.lib.
  • 20/04/12 : Undercoordination energy in ReaxFF was wrong for 2nd row elements and below. The reaxff1_include_under switch added to test effect of old vs new form.
  • 20/03/12 : Bug in symmetry adapted output of biograf files fixed
  • 19/03/12 : Restart labelling of automatically generated epsilon LJ with geometric combination rules corrected
  • 7/03/12 : Bug in 1-4 specific interactions for cases fixed
The following bugs have be found and fixed for gulp3.0.1 onwards:
  • 11/04/06 : The outputing of the taper type was mixed up between polynomial and cosine
  • 24/04/06 : In the event that the user makes the mistake of inputing the full set of fractional coordinates and the space group an out of bounds array reference might have occurred
  • 1/05/06 : Error in allocation of arrays for multiple densities for the same species in EAM
  • 10/05/06 : Dumping of shellmass option to restart files was incorrectly formatted
  • 25/05/06 : Uninitialised maxextrapol corrected and nullification of a few pointers
  • 28/05/06 : Error in phonon mode trapping for heat capacity and entropy fitting
  • 13/07/09 : Output of species mass corrected for shell model MD case
  • 21/07/09 : Bug in atom distribution in parallel spatial decomposition for bond order potentials fixed
  • 23/10/09 : Density of states output printed even though there are no k-points for DOS. Output now suppressed.
  • 19/11/09 : Mass option was failing to set the mass for element symbols.
  • 6/01/10 : Bug in torsional contribution to REBO second derivatives fixed. NB older versions were corrected.
  • 8/01/10 : Bug in stresses when using the Wolf sum at non-zero pressure fixed.
  • 14/01/10 : Bug in free energy derivatives for out of plane potentials when a bond crosses a cell boundary fixed.
  • 14/01/10 : Bug in free energy derivatives for out of plane K4 term fixed.
  • 27/01/10 : Bug in acoustic velocities fixed. Printed values were too large by sqrt(10).