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Working for checkpointing in the same way as the CVS for md, working with
2009-11-28 Michael ShirtsWorking for checkpointing in the same way as the CVS...
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2009-11-28 Michael ShirtsCheckpoints now work in the single processor case
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2009-11-28 Michael ShirtsMajority of commits for correct checkpointing.
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2009-11-23 Michael ShirtsCommenting cleanup.
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2009-11-23 Michael ShirtsApparently works with all the methods now, both with...
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2009-11-22 Michael ShirtsChecking in code that does all but NPT average Ekin.
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2009-11-21 Michael ShirtsWorking: md (matches all), NVE,NVT,NPT EkinAveVel,...
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2009-11-20 Michael ShirtsWorking with velocity verlet / harmonic bonds with...
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2009-11-20 Michael ShirtsAlmost working now! not vv for average kinetic energy...
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2009-11-19 Michael ShirtsPartway through with rationalization of different integrator...
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2009-11-18 Michael ShirtsFix for kinetic average energy.
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2009-11-18 Michael ShirtsMemory bug fix
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2009-11-17 Michael Shirtsbug fix for leap.
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2009-11-17 Michael ShirtsFix for initial pressure for parallel.
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2009-11-17 Michael ShirtsSome fixes for starting with constraints. Right now...
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2009-11-17 Michael Shirtsfix for correct pressure in parallel.
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2009-11-16 Michael ShirtsBugfixes for reformatting trotter setup.
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2009-11-15 Michael ShirtsChanged the organization of trotter updates to make...
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2009-11-14 Michael ShirtsRemoved old trotter code
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2009-11-14 Michael Shirtschanged setup of trotter decomposition to make it easier...
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2009-11-05 Michael ShirtsFix for temperature not being computed correctly
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2009-11-05 Michael Shirtsnew try at getting the multiprocessor temperature to...
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2009-11-05 Michael ShirtsAttempt to fix the problem with temperature computation...
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2009-11-05 Michael ShirtsFormat changes to fix global_stat temperature bug ...
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2009-11-05 Michael ShirtsCommitting changes to have the arguments to compute_globals...
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2009-11-04 Michael ShirtsMade functions accessed only in their own file static.
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2009-10-25 Michael ShirtsFix for proper MPI pressure control.
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2009-10-25 Michael ShirtsAdded a bug fix for communication of iterated integrator...
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2009-10-25 Michael Shirtsnother bug fix
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2009-10-25 Michael ShirtsAnother quick bug fix.
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2009-10-25 Michael ShirtsBug fix in alpha calculation
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2009-10-25 Michael ShirtsBug fix from last commit -- one change.
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2009-10-25 Michael Shirtsadded changes to take alpha out of the ir->opts. now...
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2009-10-25 Michael ShirtsMade changes suggested by Berk.
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2009-09-30 Michael ShirtsChanges to give correct output when running in parallel...
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2009-09-30 Michael ShirtsMore bug fixed for parallel running.
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2009-09-29 Michael ShirtsFixes for parallel running
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2009-09-28 Michael ShirtsMinor changes for bookeeping -- increased the NH chains...
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2009-09-26 Michael ShirtsMerge branch 'master' of git@git.gromacs.org:gromacs
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2009-09-26 Michael ShirtsNow we are getting energy conservation with NPT, and...
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2009-09-23 Michael Shirtsbefore I make any other mistakes . . .
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2009-09-23 Michael ShirtsMerge branch 'master' of git@git.gromacs.org:gromacs
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2009-09-23 Michael ShirtsCode now almost conserves energy. I should investigate...
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2009-09-19 Michael ShirtsMaking more drastic changes to try to get a conserved...
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2009-09-19 Michael ShirtsAbout to make more drastic changes to try to fix conserved...
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2009-09-18 Michael ShirtsA number of changes to try to rationalize constraints...
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2009-09-09 Michael ShirtsMerge branch 'master' of git://git.gromacs.org/gromacs
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2009-09-07 Michael ShirtsA number of changes to gromacs_mrs. Almost working...
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The ultimate molecular dynamics simulation package