| 1 |
+ |
2004-01-10 04:46 tim |
| 2 |
+ |
|
| 3 |
+ |
* ChangeLog, libmdtools/DumpWriter.cpp: tagub is not a bug. Just |
| 4 |
+ |
roll it back fix a bug of copying string to a pointer Still have |
| 5 |
+ |
Seg fault, it looks like a random MPI seg fault in totalview |
| 6 |
+ |
|
| 7 |
+ |
2004-01-09 21:15 tim |
| 8 |
+ |
|
| 9 |
+ |
* libmdtools/DumpWriter.cpp: Fix a bug of declaration of tagub |
| 10 |
+ |
|
| 11 |
+ |
2004-01-09 15:29 gezelter |
| 12 |
+ |
|
| 13 |
+ |
* libmdtools/DumpWriter.cpp: New DumpWriter (Attempt #4) |
| 14 |
+ |
|
| 15 |
+ |
2004-01-08 17:25 chuckv |
| 16 |
+ |
|
| 17 |
+ |
* libmdtools/DumpWriter.cpp: A work in progress... |
| 18 |
+ |
|
| 19 |
+ |
2004-01-08 13:59 gezelter |
| 20 |
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|
| 21 |
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* libmdtools/DumpWriter.cpp: null terminate some strings just in |
| 22 |
+ |
case |
| 23 |
+ |
|
| 24 |
+ |
2004-01-08 13:13 mmeineke |
| 25 |
+ |
|
| 26 |
+ |
* libmdtools/InitializeFromFile.cpp: refixed the NVT readin XS |
| 27 |
+ |
state bug. |
| 28 |
+ |
|
| 29 |
+ |
2004-01-08 13:05 gezelter |
| 30 |
+ |
|
| 31 |
+ |
* libmdtools/DumpWriter.cpp: added strncpy to DumpWriter |
| 32 |
+ |
|
| 33 |
+ |
2004-01-08 12:57 mmeineke |
| 34 |
+ |
|
| 35 |
+ |
* libmdtools/InitializeFromFile.cpp: fixed the restart from NVT |
| 36 |
+ |
exstended state bug |
| 37 |
+ |
|
| 38 |
+ |
2004-01-08 12:40 gezelter |
| 39 |
+ |
|
| 40 |
+ |
* libmdtools/DumpWriter.cpp: First Stab at fixing DumpWriter |
| 41 |
+ |
|
| 42 |
+ |
2004-01-08 10:44 mmeineke |
| 43 |
+ |
|
| 44 |
+ |
* libmdtools/InitializeFromFile.cpp: added support for the ignore |
| 45 |
+ |
XS state info flag |
| 46 |
+ |
|
| 47 |
+ |
2004-01-07 14:26 tim |
| 48 |
+ |
|
| 49 |
+ |
* libmdtools/DumpWriter.cpp, libmdtools/InitializeFromFile.cpp, |
| 50 |
+ |
samples/argon/argon.bass, samples/water/ssd.bass: Fixed a bug of |
| 51 |
+ |
sending message from master node to itself in DumpWriter.cpp and |
| 52 |
+ |
InitializeFromFile.cpp |
| 53 |
+ |
|
| 54 |
+ |
2004-01-06 14:49 chuckv |
| 55 |
+ |
|
| 56 |
+ |
* libmdtools/: calc_dipole_dipole.F90, calc_reaction_field.F90: |
| 57 |
+ |
performance fixes in the dipole dipole and reaction field code |
| 58 |
+ |
|
| 59 |
+ |
2004-01-06 13:54 chuckv |
| 60 |
+ |
|
| 61 |
+ |
* libmdtools/: calc_LJ_FF.F90, do_Forces.F90: Making do_Forces a |
| 62 |
+ |
little more sane |
| 63 |
+ |
|
| 64 |
+ |
2004-01-05 17:49 chuckv |
| 65 |
+ |
|
| 66 |
+ |
* libmdtools/: calc_LJ_FF.F90, calc_dipole_dipole.F90, |
| 67 |
+ |
calc_eam.F90, calc_gb.F90, calc_reaction_field.F90, |
| 68 |
+ |
calc_sticky_pair.F90, do_Forces.F90: Attempting to increase |
| 69 |
+ |
performance by reducing spurious function calls |
| 70 |
+ |
|
| 71 |
+ |
2004-01-05 17:18 chuckv |
| 72 |
+ |
|
| 73 |
+ |
* libmdtools/do_Forces.F90: mangling forces even further |
| 74 |
+ |
|
| 75 |
+ |
2004-01-05 17:18 chuckv |
| 76 |
+ |
|
| 77 |
+ |
* configure, ac-tools/configure.in: mpich mucking |
| 78 |
+ |
|
| 79 |
+ |
2004-01-05 17:12 chuckv |
| 80 |
+ |
|
| 81 |
+ |
* libmdtools/do_Forces.F90: mangled do_forces... |
| 82 |
+ |
|
| 83 |
+ |
2004-01-05 16:00 chuckv |
| 84 |
+ |
|
| 85 |
+ |
* ChangeLog, ac-tools/configure.in, libmdtools/atype_module.F90, |
| 86 |
+ |
libmdtools/do_Forces.F90: Added bitmask to do_forces property |
| 87 |
+ |
lookup |
| 88 |
+ |
|
| 89 |
|
2003-12-29 14:56 chuckv |
| 90 |
|
|
| 91 |
|
* samples/metals/Au.bass, third-party/mt19937ar.c: Added |
| 535 |
|
|
| 536 |
|
2003-10-10 12:10 mmeineke |
| 537 |
|
|
| 538 |
< |
* staticProps/: AllCorr.cpp, AllCorr.hpp, CorrWrap.cpp, |
| 539 |
< |
CorrWrap.hpp, GofR.cpp, Makefile.in, PairCorrList.cpp, |
| 540 |
< |
PairCorrList.hpp, PairCorrType.cpp, PairCorrType.hpp, |
| 541 |
< |
staticProps.cpp: removed the props directory, and moved everything |
| 542 |
< |
over to staticProps |
| 538 |
> |
* props/AllCorr.cpp, props/AllCorr.hpp, props/CorrWrap.cpp, |
| 539 |
> |
props/CorrWrap.hpp, props/GofR.cpp, props/PairCorrList.cpp, |
| 540 |
> |
props/PairCorrList.hpp, props/PairCorrType.cpp, |
| 541 |
> |
props/PairCorrType.hpp, props/staticProps.cpp, |
| 542 |
> |
staticProps/AllCorr.cpp, staticProps/AllCorr.hpp, |
| 543 |
> |
staticProps/CorrWrap.cpp, staticProps/CorrWrap.hpp, |
| 544 |
> |
staticProps/GofR.cpp, staticProps/Makefile.in, |
| 545 |
> |
staticProps/PairCorrList.cpp, staticProps/PairCorrList.hpp, |
| 546 |
> |
staticProps/PairCorrType.cpp, staticProps/PairCorrType.hpp, |
| 547 |
> |
staticProps/staticProps.cpp: removed the props directory, and moved |
| 548 |
> |
everything over to staticProps |
| 549 |
|
|
| 550 |
|
2003-10-09 17:09 mmeineke |
| 551 |
|
|
| 552 |
< |
* libmdtools/Atom.hpp: Contiuned work on staticProps. should be in |
| 552 |
> |
* libmdtools/Atom.hpp, props/AllCorr.cpp, props/AllCorr.hpp, |
| 553 |
> |
props/CorrWrap.cpp, props/CorrWrap.hpp, props/GofR.cpp, |
| 554 |
> |
props/PairCorrType.cpp, props/PairCorrType.hpp, |
| 555 |
> |
props/staticProps.cpp: Contiuned work on staticProps. should be in |
| 556 |
|
a position where it will compile and run first runs. |
| 557 |
|
|
| 558 |
|
2003-10-04 13:46 chuckv |
| 571 |
|
|
| 572 |
|
2003-10-03 17:02 mmeineke |
| 573 |
|
|
| 574 |
+ |
* props/: AllCorr.cpp, AllCorr.hpp, PairCorrList.cpp, |
| 575 |
+ |
PairCorrList.hpp, PairCorrType.cpp, PairCorrType.hpp, |
| 576 |
+ |
staticProps.cpp: changed the formating ogf the error statements in |
| 577 |
+ |
simError |
| 578 |
+ |
|
| 579 |
+ |
added a function to get the maxCutoff |
| 580 |
+ |
|
| 581 |
+ |
near completion of the staticProps code. still needs the pair loop, |
| 582 |
+ |
and the loop to allocate and read each frame. |
| 583 |
+ |
|
| 584 |
+ |
2003-10-03 17:02 mmeineke |
| 585 |
+ |
|
| 586 |
|
* libmdtools/SimInfo.hpp: changed the formating ogf the error |
| 587 |
|
statements in simError |
| 588 |
|
|
| 593 |
|
* libBASS/simError.c: changed the formating ogf the error |
| 594 |
|
statements in simError |
| 595 |
|
|
| 596 |
+ |
2003-10-02 17:06 mmeineke |
| 597 |
+ |
|
| 598 |
+ |
* props/: AllCorr.cpp, AllCorr.hpp, PairCorrList.cpp, |
| 599 |
+ |
PairCorrList.hpp, PairCorrType.cpp, PairCorrType.hpp, |
| 600 |
+ |
staticProps.cpp: finishing up the constructs needed to get this |
| 601 |
+ |
program up and running |
| 602 |
+ |
|
| 603 |
|
2003-09-30 11:00 mmeineke |
| 604 |
|
|
| 605 |
|
* configure, ac-tools/aclocal.m4, ac-tools/configure.in: changed |
| 755 |
|
libmdtools/Thermo.hpp, libmdtools/ZConstraint.cpp, |
| 756 |
|
utils/sysbuilder/bilayerSys.cpp: add conserved quantity to |
| 757 |
|
statWriter fix bug of vector wrapping at NPTi |
| 758 |
+ |
|
| 759 |
+ |
2003-09-12 15:51 mmeineke |
| 760 |
+ |
|
| 761 |
+ |
* props/: AllCorr.cpp, AllCorr.hpp, GofR.cpp, PairCorrType.cpp, |
| 762 |
+ |
PairCorrType.hpp: added AllCorr. It eill still need some work |
| 763 |
|
|
| 764 |
|
2003-09-12 11:20 gezelter |
| 765 |
|
|
| 770 |
|
|
| 771 |
|
* ChangeLog: Entered changes for configure into ChangeLog |
| 772 |
|
|
| 773 |
+ |
2003-09-10 16:28 mmeineke |
| 774 |
+ |
|
| 775 |
+ |
* props/: GofR.cpp, PairCorrType.cpp, PairCorrType.hpp: added more |
| 776 |
+ |
work on getting gofR working. |
| 777 |
+ |
|
| 778 |
+ |
2003-09-09 16:50 mmeineke |
| 779 |
+ |
|
| 780 |
+ |
* props/: GofR.cpp, PairCorrType.cpp, PairCorrType.hpp: added the |
| 781 |
+ |
beginings of the GofR pair correlation. |
| 782 |
+ |
|
| 783 |
+ |
added identification of identI in matchI. |
| 784 |
+ |
|
| 785 |
|
2003-09-09 15:35 mmeineke |
| 786 |
|
|
| 787 |
|
* libmdtools/: Integrator.cpp, Integrator.hpp, NPTxym.cpp, |
| 856 |
|
libmdtools/GenericData.hpp, libmdtools/SimSetup.cpp, |
| 857 |
|
libmdtools/ZConstraint.cpp: Added: check uniqueness of molIndex |
| 858 |
|
|
| 859 |
+ |
2003-08-28 11:59 mmeineke |
| 860 |
+ |
|
| 861 |
+ |
* props/: PairCorrType.cpp, PairCorrType.hpp, staticProps.cpp: |
| 862 |
+ |
added the first functional parts of the PairCorrType Abstract |
| 863 |
+ |
classes. |
| 864 |
+ |
|
| 865 |
|
2003-08-27 14:23 tim |
| 866 |
|
|
| 867 |
|
* libmdtools/: Integrator.cpp, SimSetup.cpp, ZConstraint.cpp: fix |
| 1132 |
|
libmdtools/do_Forces.F90, libmdtools/neighborLists.F90, |
| 1133 |
|
samples/metals/Au.bass: EAM works...... Neighbor list also |
| 1134 |
|
works..... |
| 1135 |
+ |
|
| 1136 |
+ |
2003-08-08 13:32 mmeineke |
| 1137 |
+ |
|
| 1138 |
+ |
* props/: frameCount.c, frameCount.h, props.cpp, staticProps.cpp: |
| 1139 |
+ |
moved frameCount's functionality into DumpReader. also split props |
| 1140 |
+ |
into staticProps and dynamicProps. (currently only have |
| 1141 |
+ |
staticProps) |
| 1142 |
|
|
| 1143 |
|
2003-08-08 12:48 mmeineke |
| 1144 |
|
|
| 1196 |
|
2003-07-29 11:32 mmeineke |
| 1197 |
|
|
| 1198 |
|
* libmdtools/DumpReader.cpp, libmdtools/ReadWrite.hpp, |
| 1199 |
< |
libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp, src/Makefile: |
| 1200 |
< |
working on the props code |
| 1199 |
> |
libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp, |
| 1200 |
> |
props/frameCount.c, props/frameCount.h, props/props.cpp, |
| 1201 |
> |
src/Makefile: working on the props code |
| 1202 |
|
|
| 1203 |
|
2003-07-29 11:32 mmeineke |
| 1204 |
|
|
| 2335 |
|
|
| 2336 |
|
2003-03-24 20:07 gezelter |
| 2337 |
|
|
| 2338 |
< |
* samples/Makefile: moving tests to samples |
| 2338 |
> |
* samples/Makefile, tests/Makefile: moving tests to samples |
| 2339 |
|
|
| 2340 |
|
2003-03-24 20:06 gezelter |
| 2341 |
|
|
| 2342 |
< |
* samples/: alkane/Makefile, alkane/alkanes.mdl, |
| 2343 |
< |
alkane/butane.bass, alkane/init_butane.eor, argon/Makefile, |
| 2344 |
< |
argon/argon.bass, argon/init_argon.eor, argon/lj.mdl, |
| 2345 |
< |
lipid/5x5.bass, lipid/Makefile, lipid/init_5x5.eor, |
| 2346 |
< |
lipid/lipid.mdl, lipid/water.mdl, water/Makefile, |
| 2347 |
< |
water/init_ssd.eor, water/ssd.bass, water/water.mdl: moved tests to |
| 2348 |
< |
samples |
| 2342 |
> |
* samples/alkane/Makefile, samples/alkane/alkanes.mdl, |
| 2343 |
> |
samples/alkane/butane.bass, samples/alkane/init_butane.eor, |
| 2344 |
> |
samples/argon/Makefile, samples/argon/argon.bass, |
| 2345 |
> |
samples/argon/init_argon.eor, samples/argon/lj.mdl, |
| 2346 |
> |
samples/lipid/5x5.bass, samples/lipid/Makefile, |
| 2347 |
> |
samples/lipid/init_5x5.eor, samples/lipid/lipid.mdl, |
| 2348 |
> |
samples/lipid/water.mdl, samples/water/Makefile, |
| 2349 |
> |
samples/water/init_ssd.eor, samples/water/ssd.bass, |
| 2350 |
> |
samples/water/water.mdl, tests/alkane/Makefile, |
| 2351 |
> |
tests/alkane/alkanes.mdl, tests/alkane/butane.bass, |
| 2352 |
> |
tests/alkane/init_butane.eor, tests/argon/Makefile, |
| 2353 |
> |
tests/argon/argon.bass, tests/argon/init_argon.eor, |
| 2354 |
> |
tests/argon/lj.mdl, tests/lipid/5x5.bass, tests/lipid/Makefile, |
| 2355 |
> |
tests/lipid/init_5x5.eor, tests/lipid/lipid.mdl, |
| 2356 |
> |
tests/lipid/water.mdl, tests/water/Makefile, |
| 2357 |
> |
tests/water/init_ssd.eor, tests/water/ssd.bass, |
| 2358 |
> |
tests/water/water.mdl: moved tests to samples |
| 2359 |
|
|
| 2360 |
|
2003-03-24 19:51 gezelter |
| 2361 |
|
|
| 2363 |
|
|
| 2364 |
|
2003-03-24 19:46 gezelter |
| 2365 |
|
|
| 2366 |
< |
* ac-tools/Make.conf.in: Added makefiles in tests directories |
| 2366 |
> |
* ac-tools/Make.conf.in, tests/Makefile, tests/alkane/Makefile, |
| 2367 |
> |
tests/argon/Makefile, tests/lipid/Makefile, tests/water/Makefile: |
| 2368 |
> |
Added makefiles in tests directories |
| 2369 |
|
|
| 2370 |
|
2003-03-24 16:55 gezelter |
| 2371 |
|
|
| 2382 |
|
* libmdtools/: Atom.hpp, ForceFields.cpp, SimInfo.cpp, |
| 2383 |
|
do_Forces.F90: little bug fixes here and there |
| 2384 |
|
|
| 2385 |
+ |
2003-03-24 11:04 mmeineke |
| 2386 |
+ |
|
| 2387 |
+ |
* tests/argon/: argon.bass, init_argon.eor, lj.mdl: added an argon |
| 2388 |
+ |
test simulation |
| 2389 |
+ |
|
| 2390 |
+ |
2003-03-24 11:02 mmeineke |
| 2391 |
+ |
|
| 2392 |
+ |
* tests/: lipid/5x5.bass, lipid/init_5x5.eor, lipid/lipid.mdl, |
| 2393 |
+ |
lipid/water.mdl, water/init_ssd.eor, water/ssd.bass, |
| 2394 |
+ |
water/water.mdl: [no log message] |
| 2395 |
+ |
|
| 2396 |
+ |
2003-03-24 11:02 mmeineke |
| 2397 |
+ |
|
| 2398 |
+ |
* tests/alkane/: alkanes.mdl, butane.bass, init_butane.eor: added |
| 2399 |
+ |
some test bass files for experimenting with |
| 2400 |
+ |
|
| 2401 |
|
2003-03-24 10:26 mmeineke |
| 2402 |
|
|
| 2403 |
|
* libmdtools/: ForceFields.cpp, f_verlet_constrained.F90: fixed bug |
