Revision
763 -
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Modified
Mon Sep 15 16:52:02 2003 UTC
(20 years, 11 months ago)
by
tim
File length: 16475 byte(s)
Diff to
previous 755
add conserved quantity to statWriter
fix bug of vector wrapping at NPTi
Revision
755 -
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Modified
Tue Sep 9 20:35:25 2003 UTC
(20 years, 11 months ago)
by
mmeineke
File length: 16372 byte(s)
Diff to
previous 746
updated the ChangeLog
added two new NPT integrators, they still need work.
Revision
746 -
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Modified
Thu Sep 4 21:48:35 2003 UTC
(20 years, 11 months ago)
by
mmeineke
File length: 16373 byte(s)
Diff to
previous 733
added resetTime to the Global namespace.
added ability to reset the integrators in the NVT and NPT family.
Revision
733 -
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Modified
Wed Aug 27 19:23:29 2003 UTC
(21 years ago)
by
tim
File length: 16232 byte(s)
Diff to
previous 726
fix bug of MPI_Allreduce in ZConstraint, the MPITYPE is set to MPI_DOUBLE,
however, the corret type is MPI_INT. Therefore, when we turn on the
optimization flag, it causes a seg fault
Revision
677 -
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Modified
Mon Aug 11 19:41:36 2003 UTC
(21 years ago)
by
tim
File length: 15660 byte(s)
Diff to
previous 645
added method of moving zconstraint molecules to specified positions
Revision
643 -
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Modified
Mon Jul 21 21:27:40 2003 UTC
(21 years, 1 month ago)
by
mmeineke
File length: 15208 byte(s)
Diff to
previous 641
some initial changes to Dumpwriter and friends to accomadate random file access
Revision
641 -
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Modified
Mon Jul 21 16:23:10 2003 UTC
(21 years, 1 month ago)
by
mmeineke
File length: 15235 byte(s)
Diff to
previous 637
fixed Initializefrom file to start the simulation from the time specified in the init file.
Revision
614 -
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Modified
Tue Jul 15 17:57:04 2003 UTC
(21 years, 1 month ago)
by
mmeineke
File length: 15168 byte(s)
Diff to
previous 601
fixed some bugs, Changed entry_plug to info where appropriate
Revision
600 -
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Modified
Mon Jul 14 22:38:13 2003 UTC
(21 years, 1 month ago)
by
gezelter
File length: 15099 byte(s)
Diff to
previous 597
Fixes for get and set routines in Atom and DirectionalAtom
Revision
572 -
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Modified
Wed Jul 2 21:26:55 2003 UTC
(21 years, 1 month ago)
by
mmeineke
File length: 14634 byte(s)
Diff to
previous 567
fixed the bugs introduced by switching the periodic box to a matrix
Revision
567 -
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Modified
Wed Jun 25 21:12:14 2003 UTC
(21 years, 2 months ago)
by
mmeineke
File length: 15366 byte(s)
Diff to
previous 563
Changed over the bonds to Harmonic bonds in the DUFF frc file
fixed constraints.
Revision
561 -
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Modified
Fri Jun 20 20:29:36 2003 UTC
(21 years, 2 months ago)
by
mmeineke
File length: 15512 byte(s)
Diff to
previous 559
Most of the integrator and NVT seem to be working now.
Revision
559 -
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Modified
Thu Jun 19 22:02:44 2003 UTC
(21 years, 2 months ago)
by
mmeineke
File length: 15958 byte(s)
Diff to
previous 558
slowly converting to new integrator and forcefield names.
Revision
558 -
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Added
Thu Jun 19 19:21:23 2003 UTC
(21 years, 2 months ago)
by
mmeineke
File length: 15703 byte(s)
finished the basics of the integrator and SimSetup.cpp