| 2001-06-22 |
lindahl | Removing the scripts directory - things are moved to...
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commit | commitdiff | tree |
| 2001-06-22 |
lindahl | Moved scripts and admin stuff from contrib to separate...
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commit | commitdiff | tree |
| 2001-06-20 |
lindahl | Converted assembly to use gcc instead of nasm, updated...
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commit | commitdiff | tree |
| 2001-05-19 |
lindahl | Fixed a couple of minor bugs - a missing ifdef, and...
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commit | commitdiff | tree |
| 2001-05-15 |
lindahl | Moved the manual and html pages to the distribution...
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commit | commitdiff | tree |
| 2001-05-15 |
lindahl | Added NOGMX/GMXRC scripts that the user can modify.
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commit | commitdiff | tree |
| 2001-05-15 |
lindahl | Moved the contrib scripts to a separate "scripts" dir.
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commit | commitdiff | tree |
| 2001-05-14 |
lindahl | Fixed the files where the header tagging introduced...
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commit | commitdiff | tree |
| 2001-05-14 |
lindahl | Tagged files with gromacs 3.0 header and added some...
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commit | commitdiff | tree |
| 2001-05-14 |
lindahl | Tagged files with gromacs 3.0 header
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commit | commitdiff | tree |
| 2001-05-14 |
lindahl | Updated copyright
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commit | commitdiff | tree |
| 2001-05-14 |
lindahl | Moved local to contrib and fixed the double prec. bug...
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commit | commitdiff | tree |
| 2001-05-14 |
lindahl | Moving local to contrib
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commit | commitdiff | tree |
| 2001-03-22 |
lindahl | Fixed a compiler error when using IBM+MASS libs+f77
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commit | commitdiff | tree |
| 2001-03-22 |
lindahl | Fixed a "fi" bug and removed src/local/Makefile from...
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commit | commitdiff | tree |
| 2001-03-21 |
lindahl | Added an mpi suffix option
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commit | commitdiff | tree |
| 2001-03-20 |
lindahl | Enabled x86 truncation by default for gcc and x86 in...
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commit | commitdiff | tree |
| 2001-03-19 |
lindahl | Replaced PARALLEL define with USE_MPI
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commit | commitdiff | tree |
| 2001-03-16 |
lindahl | removed an annoying debug msg from configure
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commit | commitdiff | tree |
| 2001-03-16 |
lindahl | Fixed a bug with enabled mpi environment
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commit | commitdiff | tree |
| 2001-03-16 |
lindahl | Added the generated Makefile.in's to facilitate initial...
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commit | commitdiff | tree |
| 2001-03-15 |
lindahl | Grammar fix.
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commit | commitdiff | tree |
| 2001-03-15 |
lindahl | Changed the pme+free energy warning to be clearer.
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commit | commitdiff | tree |
| 2001-03-12 |
lindahl | Fixed a bug in grompp generating bad energy group exclusions.
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commit | commitdiff | tree |
| 2001-03-11 |
lindahl | One more makefile change... It works, but to make dist...
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commit | commitdiff | tree |
| 2001-03-11 |
lindahl | Fixed dummies to work in parallel, even when the dummy...
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commit | commitdiff | tree |
| 2001-03-08 |
lindahl | Changed the gmxlib makefile to explicitly say innerf...
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commit | commitdiff | tree |
| 2001-03-08 |
lindahl | Fixed the makefile of the template analysis program...
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commit | commitdiff | tree |
| 2001-03-08 |
lindahl | Bugfix: the gmx library dir (top) was always set from...
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commit | commitdiff | tree |
| 2001-03-08 |
lindahl | Fixed a bug where the lj and coul table pointers were...
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commit | commitdiff | tree |
| 2001-03-07 |
lindahl | Fixed a bug that I introduced this afternoon - we shouldn...
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commit | commitdiff | tree |
| 2001-03-07 |
lindahl | Removed the warning message about new loops.
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commit | commitdiff | tree |
| 2001-03-07 |
lindahl | Fixed a minor error on ibm with signed/unsigned int and
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commit | commitdiff | tree |
| 2001-03-07 |
lindahl | Removed the separate fortran seeds and included it...
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commit | commitdiff | tree |
| 2001-03-07 |
lindahl | Fixed a very subtle bug in prec2ndec - we must say...
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commit | commitdiff | tree |
| 2001-03-06 |
lindahl | Changed grompp to always include the default top when...
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commit | commitdiff | tree |
| 2001-03-02 |
lindahl | Fixed a definiting causing problems with fortran functions
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commit | commitdiff | tree |
| 2001-03-02 |
lindahl | Fixed a problem with including fortran seeds and VPATH...
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commit | commitdiff | tree |
| 2001-03-02 |
lindahl | src/Makefile is generated automatically by autoconf...
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commit | commitdiff | tree |
| 2001-03-02 |
lindahl | Added the configure script, so you don't have to run...
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commit | commitdiff | tree |
| 2001-03-02 |
lindahl | Obsolete file, autoconf generates it now.
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commit | commitdiff | tree |
| 2001-03-02 |
lindahl | Removed the makef files, autoconf is doing the job...
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commit | commitdiff | tree |
| 2001-03-02 |
lindahl | Files with local macros to configure
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commit | commitdiff | tree |
| 2001-03-02 |
lindahl | Forgot a file in the big autoconf commit...
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commit | commitdiff | tree |
| 2001-03-02 |
lindahl | Removal of fftw files - you should install it outside...
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commit | commitdiff | tree |
| 2001-03-02 |
lindahl | Transfer of the entire build system to autoconf/automake.
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commit | commitdiff | tree |
| 2001-02-26 |
lindahl | Modified softcore loops to avoid NaNs when rA or rB==0.
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commit | commitdiff | tree |
| 2001-02-05 |
lindahl | Changed the f77 wrapper functions to use call-by-reference
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commit | commitdiff | tree |
| 2000-12-14 |
lindahl | Added c-flags variable to the innerloop compilation...
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commit | commitdiff | tree |
| 2000-12-13 |
lindahl | Added nsb to the argument list of init_md
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commit | commitdiff | tree |
| 2000-12-13 |
lindahl | Embarrassing... spaces instead of tab in the makefile...
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commit | commitdiff | tree |
| 2000-12-13 |
lindahl | Fixed a compile-time error by adding nsb to the arglist...
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commit | commitdiff | tree |
| 2000-12-13 |
lindahl | Clarified comments on nasm versions.
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commit | commitdiff | tree |
| 2000-11-10 |
lindahl | Fixed a mpi compile-time error due to the backrevision...
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commit | commitdiff | tree |
| 2000-11-09 |
lindahl | Triclinic pme works and is debugged/checked now.
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commit | commitdiff | tree |
| 2000-11-08 |
lindahl | Added the RF constant to the innerloops, and implemented...
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commit | commitdiff | tree |
| 2000-11-08 |
lindahl | Added the c_rf reaction-field constant to the inner...
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commit | commitdiff | tree |
| 2000-11-07 |
lindahl | Implemented some SSE rf loops
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commit | commitdiff | tree |
| 2000-11-07 |
lindahl | Implemented rf SSE loops for non-solvent, water and...
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commit | commitdiff | tree |
| 2000-10-24 |
lindahl | Reversed the inlining option - now the gmxcode is inlined...
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commit | commitdiff | tree |
| 2000-10-24 |
lindahl | Included AXP assembly also for linux/alpha when defined...
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commit | commitdiff | tree |
| 2000-10-20 |
lindahl | Fixed a misprint
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commit | commitdiff | tree |
| 2000-10-20 |
lindahl | Echoing a comment about where to find a version of...
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commit | commitdiff | tree |
| 2000-10-20 |
lindahl | Changed innerloop optimization options, and made SSE...
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commit | commitdiff | tree |
| 2000-10-20 |
lindahl | Added code to remove temp files on make clean
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commit | commitdiff | tree |
| 2000-10-20 |
lindahl | Added code to remove more temporary files on make clean
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commit | commitdiff | tree |
| 2000-10-20 |
lindahl | Added SSE x86 innerloops.
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commit | commitdiff | tree |
| 2000-10-20 |
lindahl | Added x86 SSE innerloops.
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commit | commitdiff | tree |
| 2000-10-09 |
lindahl | comment changes.
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commit | commitdiff | tree |
| 2000-10-09 |
lindahl | Changed the optimizations to use SSE/3dnow per default...
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commit | commitdiff | tree |
| 2000-10-09 |
lindahl | Changed some logging comments.
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commit | commitdiff | tree |
| 2000-10-09 |
lindahl | Added AMD 3Dnow assembly innerloops.
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commit | commitdiff | tree |
| 2000-10-09 |
lindahl | Headers for AMD 3dnow assembly innerloops.
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commit | commitdiff | tree |
| 2000-09-29 |
lindahl | Added a simple loop over normal 1/x and 1/sqrt(x) so...
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commit | commitdiff | tree |
| 2000-09-29 |
lindahl | Added software vectorized fortran routines for invsqrt...
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commit | commitdiff | tree |
| 2000-09-29 |
lindahl | Changed to finvsqrtdata.inc and frecipdata.inc
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commit | commitdiff | tree |
| 2000-09-29 |
lindahl | Seed data for fortran software invsqrt and reciprocal.
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commit | commitdiff | tree |
| 2000-09-27 |
lindahl | Removed the empty block data when not using any software...
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commit | commitdiff | tree |
| 2000-09-27 |
lindahl | Fixed an array reference that was hardcoded in c, giving...
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commit | commitdiff | tree |
| 2000-09-27 |
lindahl | Added software reciprocal seed.
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commit | commitdiff | tree |
| 2000-09-27 |
lindahl | Changed the name & data in the invsqrt seed.
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commit | commitdiff | tree |
| 2000-09-27 |
lindahl | Fixed a bug - the reciprocal routine was referencing...
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commit | commitdiff | tree |
| 2000-09-26 |
lindahl | Added vectorized invsqrt and reciprocal using 3dnow...
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commit | commitdiff | tree |
| 2000-09-26 |
lindahl | Changed some of the new innerloop optimization options...
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commit | commitdiff | tree |
| 2000-09-26 |
lindahl | Changed some innerloop timing optimizations, added...
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commit | commitdiff | tree |
| 2000-09-26 |
lindahl | Added 3dnow and sse vectoried reciprocal and invsqrt...
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commit | commitdiff | tree |
| 2000-09-01 |
lindahl | Added nose-hoover and parinello-rahman parameters.
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commit | commitdiff | tree |
| 2000-08-29 |
lindahl | Changed filename to remove conflict with pthreads.
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commit | commitdiff | tree |
| 2000-08-29 |
lindahl | Changed the name of the fftw include file sched.h to...
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commit | commitdiff | tree |
| 2000-08-24 |
lindahl | Changed epc to epctype (there were two epc before)
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commit | commitdiff | tree |
| 2000-08-24 |
lindahl | Removed an idum which has been superfluous in the tpx...
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commit | commitdiff | tree |
| 2000-08-23 |
lindahl | Added an alias to use berendsen temperature and pressure...
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commit | commitdiff | tree |
| 2000-08-22 |
lindahl | Sched.h doesn't seem to be used at all?
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commit | commitdiff | tree |
| 2000-08-22 |
lindahl | Fixed gcc compiler warnings
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commit | commitdiff | tree |
| 2000-08-22 |
lindahl | Introduced Nose-Hoover and Parinello-Rahman extended...
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commit | commitdiff | tree |
| 2000-08-22 |
lindahl | Changed sign of dipole correction and introduced an...
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commit | commitdiff | tree |
| 2000-08-22 |
lindahl | Changed sign of surface dipole correction and enabled...
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commit | commitdiff | tree |
| 2000-08-11 |
lindahl | Fixed increasing nerror pointer instead of pointed...
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commit | commitdiff | tree |
| 2000-08-11 |
lindahl | Changed fatal_error to normal error messages for pressure...
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commit | commitdiff | tree |
| 2000-08-11 |
lindahl | Changed the check to give a fatal error when wrong...
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commit | commitdiff | tree |
