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2003-08-27 14:23 tim |
| 2 |
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|
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* libmdtools/: Integrator.cpp, SimSetup.cpp, ZConstraint.cpp: fix |
| 4 |
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bug of MPI_Allreduce in ZConstraint, the MPITYPE is set to |
| 5 |
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MPI_DOUBLE, however, the corret type is MPI_INT. Therefore, when we |
| 6 |
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turn on the optimization flag, it causes a seg fault |
| 7 |
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|
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2003-08-27 11:25 gezelter |
| 9 |
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|
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* libmdtools/: calc_dipole_dipole.F90, calc_eam.F90, calc_gb.F90, |
| 11 |
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calc_reaction_field.F90, calc_sticky_pair.F90: More fixes for |
| 12 |
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stress tensor parallel bug. |
| 13 |
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|
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2003-08-27 11:16 tim |
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|
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* ChangeLog, libmdtools/DUFF.cpp, |
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libmdtools/calc_dipole_dipole.F90, libmdtools/calc_sticky_pair.F90: |
| 18 |
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fix bug in calc_dipole_dipole.F90 and calc_stikcy_pair.F90 |
| 19 |
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molMembershipList use global index instead of local index |
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|
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2003-08-26 15:37 tim |
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|
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* libmdtools/: Integrator.cpp, ZConstraint.cpp, do_Forces.F90, |
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mpiSimulation.cpp: set default force substraction policy to |
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PolicyByMass |
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|
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2003-08-26 15:29 tim |
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|
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* libmdtools/Integrator.cpp: [no log message] |
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|
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2003-08-26 15:13 mmeineke |
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|
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* utils/sysbuilder/bilayerSys.cpp: added define statemewnt to |
| 34 |
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Statwriter and Dumpwriter to handle files larger than 2 gb. |
| 35 |
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|
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commented out some print statements in Zconstraint |
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|
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hard coding some system init into bilayer.sys |
| 39 |
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|
| 40 |
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2003-08-26 15:12 mmeineke |
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|
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* libmdtools/: DumpWriter.cpp, StatWriter.cpp, ZConstraint.cpp: |
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added define statemewnt to Statwriter and Dumpwriter to handle |
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files larger than 2 gb. |
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|
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commented out some print statements in Zconstraint |
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|
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2003-08-26 15:02 tim |
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|
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* libmdtools/SimSetup.cpp: Use make_sprng_seed() to generate seed |
| 51 |
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and check the seed which is specified by user at least contains 9 |
| 52 |
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digits |
| 53 |
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|
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2003-08-26 13:32 mmeineke |
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|
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* libmdtools/DUFF.cpp: changed the Makefiel a litle. |
| 57 |
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|
| 58 |
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Fixed a bug in MPI_DUFF. The atom block type was not being properly |
| 59 |
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constucted in MPI. (The MPI struct had 6 doubles declared versus |
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the actual 11) |
| 61 |
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|
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2003-08-26 13:30 mmeineke |
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|
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* Makefile: changed the Makefiel a litle. |
| 65 |
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|
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2003-08-25 17:17 gezelter |
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|
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* utils/sysbuilder/Makefile: More FreeBSD fixes |
| 69 |
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|
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2003-08-25 16:51 gezelter |
| 71 |
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|
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* libBASS/BASSlex.l, libBASS/Makefile, libmdtools/Integrator.hpp, |
| 73 |
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libmdtools/Makefile, src/Makefile: [no log message] |
| 74 |
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|
| 75 |
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2003-08-22 15:04 mmeineke |
| 76 |
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|
| 77 |
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* libmdtools/: Integrator.cpp, ZConstraint.cpp: small bug fix on |
| 78 |
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frequency of output dumps. |
| 79 |
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|
| 80 |
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2003-08-20 17:23 tim |
| 81 |
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|
| 82 |
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* libBASS/Globals.hpp, libmdtools/SimInfo.hpp, |
| 83 |
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libmdtools/SimSetup.cpp, libmdtools/Thermo.cpp, |
| 84 |
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libmdtools/mpiSimulation.cpp: user can setup seed in bass file now, |
| 85 |
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if he does not specify any value for seed, oopse will take the |
| 86 |
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value of seconds of system time as seed |
| 87 |
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|
| 88 |
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2003-08-20 14:42 mmeineke |
| 89 |
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|
| 90 |
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* libmdtools/Atom.cpp, libmdtools/DUFF.cpp, |
| 91 |
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libmdtools/GhostBend.cpp, libmdtools/SRI.hpp, |
| 92 |
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libmdtools/SimSetup.cpp, libmdtools/SimState.cpp, |
| 93 |
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utils/sysbuilder/bilayerSys.cpp: updated the Changelog. |
| 94 |
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|
| 95 |
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added some bug fixes for setting the random number generator seed |
| 96 |
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value. |
| 97 |
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|
| 98 |
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fixed a bug where ghostbend atom b was not being set. ( recent bug |
| 99 |
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from SimState conversion) |
| 100 |
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|
| 101 |
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2003-08-20 14:41 mmeineke |
| 102 |
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|
| 103 |
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* libBASS/Globals.hpp: updated the Changelog. |
| 104 |
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|
| 105 |
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added some bug fixes for setting the random number generator seed |
| 106 |
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value. |
| 107 |
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|
| 108 |
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2003-08-20 14:41 mmeineke |
| 109 |
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|
| 110 |
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* ChangeLog: updated the Changelog. |
| 111 |
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|
| 112 |
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2003-08-20 14:11 tim |
| 113 |
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|
| 114 |
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* libBASS/Globals.cpp, libmdtools/DUFF.cpp, |
| 115 |
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libmdtools/GhostBend.cpp, libmdtools/SRI.hpp: bug fixed in ghost |
| 116 |
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bend class |
| 117 |
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|
| 118 |
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2003-08-20 10:13 mmeineke |
| 119 |
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|
| 120 |
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* utils/: Makefile, sysbuilder/Makefile: quick makefile fix, in |
| 121 |
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make links. added -f to ln -s. |
| 122 |
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|
| 123 |
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2003-08-20 09:50 tim |
| 124 |
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|
| 125 |
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* libmdtools/: ZConsWriter.cpp, ZConstraint.cpp: [no log message] |
| 126 |
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|
| 127 |
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2003-08-20 09:34 tim |
| 128 |
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|
| 129 |
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* libmdtools/: Integrator.hpp, SimSetup.cpp, ZConsWriter.cpp, |
| 130 |
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ZConstraint.cpp: reformmating ZConstraint and fixe bug of error msg |
| 131 |
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printing |
| 132 |
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|
| 133 |
|
2003-08-18 15:59 chuckv |
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|
| 135 |
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* utils/sysbuilder/: MoLocator.cpp, MoLocator.hpp, bilayerSys.cpp, |
