MagiC core has some additional features, which can be enabled or disabled during compilation.
For this edit line with compiler preprocessor directives features: $(eval FEATURES+=-DPBC_MULT -Dtimer_on -Dpressure)
in MAGIC/magic/Makefile
The following features are available:
- -DPBC_MULT
- Apply periodic boundary conditions multiple times when calculating distances. Default: enabled.
- -Dtimer_on
- Turn on timing report for the code execution. Disabling this feature sometimes can give about 10% speedup. Default: enabled
- -Dpressure
- Turn on calculation of virial sum and pressure. Disabling this feature can give about 10% speedup. Default: disabled
- -Dxdr
- Turn on support for xtc-trajectory file format. Requires compiled [XDRFILE]XDRFILE library. Default: enabled for GNU Fortran, disabled for Intel Fortran.
- -Ddebug
- Turn on trajectory logging: Store every accepted trajectory frame since the most recent total energy recalculation (iCalcEnergy). In case of crash with "Deviation in coordinates" error, the trajectory is written to xmol.file. Helpful for debugging errors in MC-sampling. Default: disabled
