Moved switching functions and force options over to the C++ side, and
removed them from Fortran.

Revision 1467 - (view) (annotate) - [select for diffs]
Modified Sat Jul 17 15:33:03 2010 UTC (14 years, 9 months ago) by gezelter
File length: 23941 byte(s)
Diff to previous 1465

well, it compiles, but still segfaults

Creating busticated version of OpenMD

Revision 1464 - (view) (annotate) - [select for diffs]
Modified Fri Jul 9 19:29:05 2010 UTC (14 years, 10 months ago) by gezelter
Original Path: trunk/src/UseTheForce/DarkSide/MetalNonMetal.F90
File length: 24230 byte(s)
Diff to previous 1442

removing cruft (atom numbers, do_pot, do_stress) from many modules and
force managers

Adding property set to svn entries

Revision 1390 - (view) (annotate) - [select for diffs]
Modified Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
Original Path: trunk/src/UseTheForce/DarkSide/MetalNonMetal.F90
File length: 24746 byte(s)
Diff to previous 1388

Almost all of the changes necessary to create OpenMD out of our old
project (OOPSE-4)

Removed remaining MPI from metallic potentials. Bug in MPI calculation of energies in Sutton-Chen.

Revision 1386 - (view) (annotate) - [select for diffs]
Modified Fri Oct 23 18:41:09 2009 UTC (15 years, 6 months ago) by gezelter
Original Path: trunk/src/UseTheForce/DarkSide/MetalNonMetal.F90
File length: 24671 byte(s)
Diff to previous 1286

removing MPI responsibilities from the lowest level force routines.  This is
in preparation for migrating these routines (LJ, electrostatic, eam, suttonchen,
gay-berne, sticky) to C++

Added support for scaled 1-2, 1-3 and 1-4 interactions.

Revision 1284 - (view) (annotate) - [select for diffs]
Modified Thu Jul 31 18:40:21 2008 UTC (16 years, 9 months ago) by gezelter
Original Path: trunk/src/UseTheForce/DarkSide/MetalNonMetal.F90
File length: 30068 byte(s)
Diff to previous 1254

fixed a strange compiler structure alignment problem with the
intel Mac compiler  (structs that cross between C and fortran
appear to need 8-byte boundary alignment on this compiler).

Removed accidental print lines.

Revision 1252 - (view) (annotate) - [select for diffs]
Modified Thu Jun 5 15:53:59 2008 UTC (16 years, 11 months ago) by chuckv
Original Path: trunk/src/UseTheForce/DarkSide/MetalNonMetal.F90
File length: 30152 byte(s)
Diff to previous 1245

Fixed typo in LJinteraction types. LJ-metal appears to work now.

Checking in changes for Hefland moment calculations

Revision 1242 - (view) (annotate) - [select for diffs]
Modified Wed May 14 14:31:48 2008 UTC (16 years, 11 months ago) by chuckv
Original Path: trunk/src/UseTheForce/DarkSide/MetalNonMetal.F90
File length: 29366 byte(s)
Diff to previous 1238

Changes....

Changing functional form

Revision 1234 - (view) (annotate) - [select for diffs]
Modified Fri Apr 11 16:21:34 2008 UTC (17 years ago) by chuckv
Original Path: trunk/src/UseTheForce/DarkSide/MetalNonMetal.F90
File length: 28678 byte(s)
Diff to previous 1231

Fixed sign error in MnM based on atid's.

MnM interaction now works.

Revision 1229 - (view) (annotate) - [select for diffs]
Modified Mon Mar 3 17:14:37 2008 UTC (17 years, 2 months ago) by chuckv
Original Path: trunk/src/UseTheForce/DarkSide/MetalNonMetal.F90
File length: 30243 byte(s)
Diff to previous 1228

Changes to MAW. New form of the potential and cleanup.

Changes to simparalell to remove MPI stuff.

Revision 1178 - (view) (annotate) - [select for diffs]
Modified Tue Aug 14 17:41:05 2007 UTC (17 years, 8 months ago) by xsun
Original Path: trunk/src/UseTheForce/DarkSide/MetalNonMetal.F90
File length: 30124 byte(s)
Diff to previous 1176

added a check for non-initialized MnM_map

Changes to MetalnonMetal derivatives.

Revision 1175 - (view) (annotate) - [select for diffs]
Modified Thu Jul 19 19:49:38 2007 UTC (17 years, 9 months ago) by chuckv
Original Path: trunk/src/UseTheForce/DarkSide/MetalNonMetal.F90
File length: 29450 byte(s)
Diff to previous 1174

More bug fixes to Metalnonmetal.

adding MetalNonMetal interactions

Revision 1173 - (view) (annotate) - [select for diffs]
Modified Tue Jul 17 18:54:47 2007 UTC (17 years, 9 months ago) by chuckv
Original Path: trunk/src/UseTheForce/DarkSide/MetalNonMetal.F90
File length: 19342 byte(s)
Diff to previous 1168

Added more Morse and Lennard-Jones part of metal-nonmetal.

One more to add.