Fixes for compilation with PGI compilers

Revision 1979 - Directory Listing - [select for diffs]
Modified Sat Apr 5 20:56:01 2014 UTC (11 years, 1 month ago) by gezelter
Diff to previous 1971

* Changed the stdDev printouts in RNEMD stats to the 95% confidence intervals
* Added the ability to specify non-bonded constraints in a molecule
* Added the ability to do selection offsets in the pAngle staticProps module

Fixed a few MPI issues that were triggered in mpich.

Revision 1969 - Directory Listing - [select for diffs]
Modified Wed Feb 26 14:14:50 2014 UTC (11 years, 2 months ago) by gezelter
Diff to previous 1946

Fixes to deal with deprecation of MPI C++ bindings.  We've reverted back to the
C calls.

fixed a bug in the temperature profile calculation

Revision 1941 - Directory Listing - [select for diffs]
Modified Tue Nov 5 16:49:04 2013 UTC (11 years, 6 months ago) by gezelter
Diff to previous 1940

Fixing the angular momentum printout bug

Angular velocity fix in RNEMD

Revision 1938 - Directory Listing - [select for diffs]
Modified Thu Oct 31 15:32:17 2013 UTC (11 years, 6 months ago) by gezelter
Diff to previous 1903

Some MPI include re-ordering to work with the Intel MPI implementation.

Test to see if we can eliminate a bug in MPI runs involving RNEMD.

Revision 1879 - Directory Listing - [select for diffs]
Modified Sun Jun 16 15:15:42 2013 UTC (11 years, 11 months ago) by gezelter
Diff to previous 1804

MERGE OpenMD development 1783:1878 into trunk

Fixed a bug when the bins have no objects in them.

Revision 1801 - Directory Listing - [select for diffs]
Modified Mon Oct 1 18:21:15 2012 UTC (12 years, 7 months ago) by gezelter
Diff to previous 1793

Some parallel fixes for "select all" selection scripts.  The distance finder
selection, e.g. "select within(4.0, Au)", still needs work, however.

Cleaning up some warning messages on linux

Revision 1791 - Directory Listing - [select for diffs]
Modified Fri Aug 31 16:48:50 2012 UTC (12 years, 8 months ago) by gezelter
Diff to previous 1789

switched to a base accumulator to make the hidden function warnings
from the intel compiler go away.

Fixing a compilation issue on Windows

Revision 1782 - Directory Listing - [select for diffs]
Modified Wed Aug 22 02:28:28 2012 UTC (12 years, 8 months ago) by gezelter
Copied from: branches/development/src/rnemd revision 1781
Diff to previous 1777

MERGE OpenMD development branch 1465:1781 into trunk

Various fixes for the RNEMD output.

Revision 1776 - Directory Listing - [select for diffs]
Modified Thu Aug 9 15:52:59 2012 UTC (12 years, 9 months ago) by gezelter
Original Path: branches/development/src/rnemd
Diff to previous 1775

Fixes to mdParser to handle vector assignments, fixes for VelocityVerletIntegrator deleting rnemd_ when it doesn't exist yet.

Tracking down a strange bug report.   Fixing some output. Fixing some samples.

Revision 1774 - Directory Listing - [select for diffs]
Modified Wed Aug 8 16:03:02 2012 UTC (12 years, 9 months ago) by gezelter
Original Path: branches/development/src/rnemd
Diff to previous 1773

Cleaning up RNEMD log, adding XY area to Snapshot

Adding new RNEMD options and output file format

Revision 1769 - Directory Listing - [select for diffs]
Modified Mon Jul 9 14:15:52 2012 UTC (12 years, 10 months ago) by gezelter
Original Path: branches/development/src/rnemd
Diff to previous 1764

Code readability updates.

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

Revision 1731 - Directory Listing - [select for diffs]
Added Thu May 31 12:25:30 2012 UTC (12 years, 11 months ago) by gezelter
Original Path: branches/development/src/rnemd

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