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Add fatal errors for VV and twin-range MTS
2014-05-22
Mark Abraham
Add fatal errors for VV and twin-range MTS
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2014-05-13
Mark Abraham
Prohibit AVX_256 with buggy gcc 4.6.1
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2014-04-07
Mark Abraham
Fix invalid dereference in g_tune_pme
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2014-03-17
Mark Abraham
House-keeping for MTTK
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2014-03-01
Mark Abraham
Add fatal error for Andersen+constraints+DD
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2014-02-24
Mark Abraham
Permit warning-free use of Andersen thermostat
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2014-02-21
Mark Abraham
Reinstate shell code with DD
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2014-02-20
Mark Abraham
avoid mdrun crash when rdtscp is not supported
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2014-02-08
Mark Abraham
Issue fatal errors rather than use broken shell code
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2014-01-29
Mark Abraham
Keep clang Address Sanitizer happy
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2014-01-28
Mark Abraham
Remove unused fplog
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2014-01-28
Mark Abraham
Unify logic for timing counts
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2013-12-19
Mark Abraham
Fix non-critical typo in #ifdef GMX_OMPEN_MP
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2013-12-02
Mark Abraham
Version bump after 4.6.5 release
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2013-12-02
Mark Abraham
Version bumps before release
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2013-11-19
Mark Abraham
Fix incorrect variable name in documentation
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2013-11-13
Mark Abraham
Bump version after 4.6.4 release
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2013-11-13
Mark Abraham
Fix minor things before release
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2013-10-31
Mark Abraham
Rename GMX_IS_* to GMX_TARGET_*
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2013-10-18
Mark Abraham
BlueGene/Q Verlet cut-off scheme kernels
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2013-10-18
Mark Abraham
Call atomics from TestAtomic.c
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2013-10-17
Mark Abraham
Fix typo in g_membed documentation
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2013-10-01
Mark Abraham
Silence clang warnings
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2013-09-20
Mark Abraham
Described another way g_tune_pme might reasonably fail
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2013-09-20
Mark Abraham
Fix total time measurement with separate PME nodes
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2013-09-19
Mark Abraham
Fixed reading history_t from checkpoint
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2013-09-19
Mark Abraham
Fixed g_tune_pme assumption that MPI is available
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2013-08-25
Mark Abraham
Split up Verlet SIMD kernels for faster compilation
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2013-08-25
Mark Abraham
Fix detection and suggestion in gmx_cpuid for IBM QPX
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2013-08-25
Mark Abraham
Fixes for Bluegene/Q
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2013-08-25
Mark Abraham
Consolidated NBNxN SIMD kernel utility routines
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2013-08-25
Mark Abraham
Fix minor wallcycle output issues
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2013-08-25
Mark Abraham
Fixed GMX_DD_DUMP_GRID
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2013-08-09
Mark Abraham
Reordered FFTW fatal error; avoids using unset variables
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2013-08-05
Mark Abraham
Fixed reference SIMD code to work with MSVC
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2013-08-01
Mark Abraham
Refactored preparation of buffer for NBNxN table loads
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2013-07-25
Mark Abraham
Find mkl.h on more icc versions
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2013-07-25
Mark Abraham
Update management of linear algebra libraries
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2013-07-24
Mark Abraham
Removed buggy -seppot output
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2013-07-18
Mark Abraham
Fixed pdb2gmx -vsite hydrogen -o conf.pdb
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2013-07-14
Mark Abraham
Fixed possible dereference of null pointer
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2013-07-11
Mark Abraham
Fixed typos in #include guard #defines
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2013-07-07
Mark Abraham
Fixed minor admin issues
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2013-07-05
Mark Abraham
Bump version after 4.6.3 release
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2013-07-01
Mark Abraham
Corrected definition of EEL_USER
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2013-06-25
Mark Abraham
Fixed #include of header for atomics on K-computer
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2013-06-13
Mark Abraham
Remove unused variables
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2013-05-30
Mark Abraham
New patch release 4.6.2
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2013-05-30
Mark Abraham
Work around for correct treatment of all-vs-all
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2013-05-25
Mark Abraham
Make FFT detection quieter when nothing is changing
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2013-05-22
Mark Abraham
Clarify g_gyrate -h
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2013-05-22
Mark Abraham
Fix g_chi -omega
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2013-05-21
Mark Abraham
Updated grompp cut-off and PME-Switch checks
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2013-05-21
Mark Abraham
Hack compiler flags to silence warnings on gcc 4.8
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2013-05-17
Mark Abraham
Introduce fatal error for GB with FE
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2013-05-10
Mark Abraham
Merge "Fixes "Function type U-B not implemented in...
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2013-05-10
Mark Abraham
Merge "improve build with OpenMM, still not 100% fixed...
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2013-05-10
Mark Abraham
Merge "fixing rerun with free energy + .xtc or .gro...
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2013-05-07
Mark Abraham
Fix extant references to former GPL licensing
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2013-04-29
Mark Abraham
Merge "Update linking to MKL and document same" into...
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2013-04-29
Mark Abraham
Merge "general SIMD acceleration for angles+dihedrals...
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2013-04-29
Mark Abraham
Merge "PME load balancing now checks for PME grid restrictio...
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2013-04-29
Mark Abraham
Merge "Fixing a problem with dh/dl 1-4 interactions...
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2013-04-26
Mark Abraham
Merge "CUDA PME kernels with analytical Ewald correction...
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2013-04-26
Mark Abraham
Merge "improved load balancing with Verlet cut-off...
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2013-04-26
Mark Abraham
Update linking to MKL and document same
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2013-04-25
Mark Abraham
Merge "Merge branch 'release-4-5-patches'" into release-4-6
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2013-04-22
Mark Abraham
Merge "Use git snapshots of the tests if are on git...
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2013-04-19
Mark Abraham
v-rescale works with tau-t >= 0
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2013-04-12
Mark Abraham
Merge "removed x86 specifics from nbnxn SIMD kernels...
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2013-04-12
Mark Abraham
Merge "corrected log file wall time breakdown" into...
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2013-04-12
Mark Abraham
Merge "made PME work with a mix of 1 and more threads...
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2013-03-12
Mark Abraham
Merge "fix broken things in mkhtml" into release-4-6
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2013-03-11
Mark Abraham
Added install guide section for BLAS/LAPACK
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2013-03-11
Mark Abraham
Merge "Fixes linkage with FFTW + MKL for BLAS/LAPACK...
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2013-03-05
Mark Abraham
New patch release 4.6.1
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2013-03-05
Mark Abraham
Fix automated regression testing GMXLIB value
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2013-03-05
Mark Abraham
Fix regressiontests automated download
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2013-03-05
Mark Abraham
Update shell completions
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2013-03-05
Mark Abraham
Update outdated admin things
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2013-03-05
Mark Abraham
Updated install guide
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2013-03-05
Mark Abraham
Warn if X11 was not found and the user wanted it
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2013-03-05
Mark Abraham
fix broken things in mkhtml
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2013-02-26
Mark Abraham
Uncrustified code changes since 4.6
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2013-02-20
Mark Abraham
Merge release-4-5-patches into release-4-6
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2013-02-18
Mark Abraham
Fix CMake namespace pollution
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2013-02-15
Mark Abraham
Use explicit kernel pointer typecasts
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2013-02-15
Mark Abraham
Merge "Minor fixes to Verlet kernels" into release-4-6
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2013-02-15
Mark Abraham
Bump shared object version to 7
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2013-02-15
Mark Abraham
Merge "improved PME load balancing reporting" into...
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2013-02-15
Mark Abraham
Merge "Re-generated group kernels" into release-4-6
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2013-02-15
Mark Abraham
Merge "Unwinds flag dependencies in g_order." into...
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2013-02-15
Mark Abraham
Merge "use legacy CUDA non-bonded kernels only on Fermi...
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2013-02-15
Mark Abraham
Merge "More descriptive Verlet kernel macro parameter...
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2013-02-15
Mark Abraham
Minor fixes to Verlet kernels
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2013-02-15
Mark Abraham
Merge "Fix and add Verlet kernel error messages" into...
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2013-02-13
Mark Abraham
Fix code bug with thread-MPI on PowerPC with xlc
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2013-02-13
Mark Abraham
More descriptive Verlet kernel macro parameter names
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2013-02-13
Mark Abraham
Fix and add Verlet kernel error messages
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2013-02-13
Mark Abraham
Re-generated group kernels
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