Cleaning up some warning messages on linux

Revision 1782 - Directory Listing - [select for diffs]
Modified Wed Aug 22 02:28:28 2012 UTC (12 years, 11 months ago) by gezelter
Copied from: branches/development/src/flucq revision 1781
Diff to previous 1768

MERGE OpenMD development branch 1465:1781 into trunk

Fixed a bug in the FluctuatingChargeLangevin propagator, updated some samples.

Revision 1767 - Directory Listing - [select for diffs]
Modified Fri Jul 6 22:01:58 2012 UTC (13 years ago) by gezelter
Original Path: branches/development/src/flucq
Diff to previous 1766

Various fixes required to compile OpenMD with the MS Visual C++ compiler

Added Fluctuating Charge Langevin propagator, and made it the default
fixed some errors on the one-center slater coulomb integrals, and some
parameters in PhysicalConstants.

Revision 1764 - Directory Listing - [select for diffs]
Modified Tue Jul 3 18:32:27 2012 UTC (13 years ago) by gezelter
Original Path: branches/development/src/flucq
Diff to previous 1761

Refactored Snapshot and Stats to use the Accumulator classes.  Collected
a number of methods into Thermo that belonged there.

fixes for fluctuating charges

Revision 1760 - Directory Listing - [select for diffs]
Modified Thu Jun 21 19:26:46 2012 UTC (13 years, 1 month ago) by gezelter
Original Path: branches/development/src/flucq
Diff to previous 1756

Some bugfixes (CholeskyDecomposition), more work on fluctuating charges,
migrating stats stuff into frameData

bugfixes for self interactions (particularly in parallel)

Revision 1754 - Directory Listing - [select for diffs]
Modified Wed Jun 13 14:45:59 2012 UTC (13 years, 1 month ago) by jmichalk
Original Path: branches/development/src/flucq
Diff to previous 1748

Removed a line in Integrator.cpp where the forceMan_ was being initialized too early. Additionally, added a dummy value for rCut_ in ForceManager.cpp::setupCutoffs. JRM

fixing some bugs, adding Shake

Revision 1740 - Directory Listing - [select for diffs]
Modified Tue Jun 5 18:01:50 2012 UTC (13 years, 1 month ago) by gezelter
Original Path: branches/development/src/flucq
Diff to previous 1739

Adding the Flucq constraints and objective function for minimization

Moved the propagators for flucq

Revision 1735 - Directory Listing - [select for diffs]
Modified Tue Jun 5 17:50:53 2012 UTC (13 years, 1 month ago) by jmichalk
Original Path: branches/development/src/flucq
Diff to previous 1731

Moved FluctuatingChargeNVT to the flucq directory

Reorganized source directories, added RNEMD and flucQ blocks for
options parsing.