VASP 6.3.2 compilation without MD and ML supports
Posted: Sat Nov 05, 2022 3:03 pm
Dear Admin,
I would like 2 points to bring to your attention.
Compile vasp-6.3.2 without molecular dynamics routines: Compilation without -Dtbdyn tag in makefile.include raises an error: 'MDALGO_GL is not defined in src/main.F'. If I get it right from the source code then MDALGO is defined when tbdyn is defined (line 923 src/main.F, vasp 6.3.2). But the parameter is passed in XML_WRITER call (line 1717 src/main.F, vasp 6.3.2). So, I modified the src/main.F a little:
Compile vasp-6.3.2 without machine learning routines: If anyone wants to compile vasp without ML supports. [If I get it right by default ML is switched on (at least in vasp 6.3.2).] This is mentioned here wiki/index.php/Known_issues. But as it is a little hidden my suggestion would be to put the statement somewhere easily findable part of the wiki.
Fun fact: If you want to ask why should one compile without MD and ML, I don't have really good arguments.
Thanks
I would like 2 points to bring to your attention.
Compile vasp-6.3.2 without molecular dynamics routines: Compilation without -Dtbdyn tag in makefile.include raises an error: 'MDALGO_GL is not defined in src/main.F'. If I get it right from the source code then MDALGO is defined when tbdyn is defined (line 923 src/main.F, vasp 6.3.2). But the parameter is passed in XML_WRITER call (line 1717 src/main.F, vasp 6.3.2). So, I modified the src/main.F a little:
Code: Select all
src/main.F (line 285, vasp 6.3.2)
#ifdef tbdyn
TYPE (gadget_io) g_io
INTEGER :: SEED(3),SEED_INIT(3)
INTEGER :: DTVALUES(8)
INTEGER :: IDUMLONG
INTEGER :: CLOCK
INTEGER, PARAMETER :: SEED1_MAX=900000000, K_SEED=3
INTEGER, PARAMETER :: SEED2_MAX=1000000
#else
INTEGER :: MDALGO_GL=0 ! This else block is added
#endif
Fun fact: If you want to ask why should one compile without MD and ML, I don't have really good arguments.
Thanks