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Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda.pl:unres into prerelease-3.2.1
[unres.git]
/
source
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2016-03-10
Cezary Czaplewski
Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda...
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commitdiff
2016-03-10
Cezary Czaplewski
ctest wham
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commitdiff
2016-03-10
Cezary Czaplewski
revert DIMENSIONS corrected maxterm_sccor=6
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commitdiff
2016-03-10
Cezary Czaplewski
Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda...
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commitdiff
2016-03-10
Cezary Czaplewski
wham cmake ifort options for larger data
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commitdiff
2016-03-10
Cezary Czaplewski
DIMENSIONS corrected maxterm_sccor=20
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commitdiff
2016-03-09
Cezary Czaplewski
ctest update for src_MD-M test to match src_MD
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commitdiff
2016-03-09
Cezary Czaplewski
ctest corrections to mpi script and remd test
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commitdiff
2016-03-09
Cezary Czaplewski
ctest for remd
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commitdiff
2016-03-09
Cezary Czaplewski
minimization in internal coordinates works in src_MD-M
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commitdiff
2016-03-09
Cezary Czaplewski
ctest correction to previous commit
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commitdiff
2016-03-09
Cezary Czaplewski
ctest for Nose-Hoover removed from srcMD-M
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commitdiff
2016-03-08
Cezary Czaplewski
corrections to src_MD-M for the same energy as src_MD
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commitdiff
2016-03-08
Cezary Czaplewski
ctest for src_MD-M copied from src_MD
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commitdiff
2016-03-08
Cezary Czaplewski
ctest local csa added with 4P force field
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commitdiff
2016-03-08
Cezary Czaplewski
ctest for thermostats: Langevin, Nose-Hoover and Berendsen
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commitdiff
2016-03-04
Cezary Czaplewski
Adam's changes to avoid wrong XG.. or ..GX sequence...
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commitdiff
2016-03-02
Cezary Czaplewski
ctest for CSA global with 4P force field
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commitdiff
2016-03-02
Cezary Czaplewski
ctest works with lam and mpich
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commitdiff
2016-03-02
Cezary Czaplewski
ctest for internal coordinates and regular minimization
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commitdiff
2016-02-29
Cezary Czaplewski
ctest for minimization and microcanonical MD
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commitdiff
2016-02-29
Cezary Czaplewski
correction to previous commit CTEST_FULL_OUTPUT
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commitdiff
2016-02-29
Cezary Czaplewski
added echo CTEST_FULL_OUTPUT (Avoid ctest truncation...
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commitdiff
2016-02-29
Cezary Czaplewski
ctest for E0LL2Y with MPI now using FGPROCS=2
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commitdiff
2016-02-29
Cezary Czaplewski
ctest for E0LL2Y with reference energy diff
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commitdiff
2016-02-11
Adam Sieradzan
adding correction in cluster debug
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commitdiff
2015-12-20
Adam Liwo
Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda...
tree
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commitdiff
2015-12-18
Adam Liwo
Fized same buffer issue in gather and gatherv in wham...
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commitdiff
2015-11-26
Adam Liwo
xdrf added to cluster
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commitdiff
2015-10-27
Cezary Czaplewski
ENERGY_DEC printout works for ESTR
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commitdiff
2015-10-26
Cezary Czaplewski
ENERGY_DEC printout works for ebend in E0LL2Y forcefield
tree
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commitdiff
2015-10-14
Cezary Czaplewski
switch off debugging in src_MD-M
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commitdiff
2015-10-08
Cezary Czaplewski
energy_dec works with etors_d
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commitdiff
2015-09-30
Adam Liwo
Changes AL
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commitdiff
2015-07-07
Cezary Czaplewski
restraints from contact prediction for CSA version
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commitdiff
2015-06-05
Adam Liwo
by Adam
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commitdiff
2015-05-10
Adam Liwo
Import fixed makefiles in cluster
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commitdiff
2015-05-10
Adam Liwo
Fixed geomout.F
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commitdiff
2015-05-10
Adam Liwo
Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda...
tree
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commitdiff
2015-05-07
Cezary Czaplewski
adding in cmake UNRES_MD_FF = 4P for wham and cluster
tree
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commitdiff
2015-05-07
Cezary Czaplewski
adding in cmake UNRES_MD_FF = 4P for src_MD and src_MD-M
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commitdiff
2015-05-07
Cezary Czaplewski
fixed binary names for cmake (update)
tree
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commitdiff
2015-05-07
Cezary Czaplewski
fixed binary names for cmake and make
tree
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commitdiff
2015-05-07
Cezary Czaplewski
Merge branch 'prerelease-3.2.1'
tree
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commitdiff
2015-05-07
Cezary Czaplewski
Merge branch 'master' of mmka.chem.univ.gda.pl:unres
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commitdiff
2015-05-06
Dawid Jagiela
fixed install binary paths
tree
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commitdiff
2015-05-06
Adam Liwo
Fixed Makefiles in clust/src_MD-M
tree
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commitdiff
2015-05-06
Adam Sieradzan
correction in readpdb (bugfix)
tree
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commitdiff
2015-05-06
Adam Sieradzan
correction in readpdb (bugfix)
tree
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commitdiff
2015-04-08
Adam Liwo
By Adam
tree
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commitdiff
2015-03-25
Cezary Czaplewski
changes to avoid PMPI_Scatterv: Invalid buffer pointer...
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commitdiff
2015-03-13
Cezary Czaplewski
changes to avoid PMPI_Scatterv: Invalid buffer pointer...
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commitdiff
2015-02-25
Adam Sieradzan
Finding undefined tua...
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commitdiff
2015-02-24
Adam Sieradzan
zmiany przywracajace TURN dla dummy i rozszerzajace...
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commitdiff
2015-02-23
Adam Sieradzan
poprawka turn3 i turn4 uwaga moga byc wlaczone diagnostki
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commitdiff
2015-02-19
Adam Sieradzan
EBE change in prerealese-3.2.1 make dummy atom idependent
tree
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commitdiff
2015-02-16
Adam Sieradzan
poprawka w src_MD
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commitdiff
2015-02-16
Adam Sieradzan
Poprawiony src_MD-M gradient
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commitdiff
2015-02-11
Adam Sieradzan
Merge branch 'prerelease-3.2.1' of mmka:unres into...
tree
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commitdiff
2015-02-11
Adam Sieradzan
rozgrzebana minimalizacja
tree
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commitdiff
2015-02-11
Adam Sieradzan
intro of SCCOR into src_MIN
tree
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commitdiff
2015-01-24
Adam Liwo
Corrected refsys.f in src_MD-M
tree
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commitdiff
2015-01-23
Adam Liwo
refsys
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commitdiff
2015-01-23
Adam Liwo
Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda...
tree
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commitdiff
2015-01-23
Adam Liwo
Corrected refsys.f in src_MD-M
tree
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commitdiff
2015-01-22
Adam Sieradzan
Merge branch 'prerelease-3.2.1' of mmka:unres into...
tree
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commitdiff
2015-01-19
Adam Sieradzan
dzialajacy wham+poprawka w funckji energi+ poprawka...
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commitdiff
2015-01-08
Cezary Czaplewski
Makefiles for mpich2 and some corrections to Makefiles
tree
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commitdiff
2015-01-05
Adam Liwo
Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda...
tree
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commitdiff
2015-01-05
Adam Liwo
Added cinfo
tree
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commitdiff
2015-01-05
Adam Liwo
MREMD corrected; Langevin mode (bcast instead of scatte...
tree
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commitdiff
2015-01-04
Adam Sieradzan
poprawka gradientu w CSA
tree
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commitdiff
2015-01-04
Adam Sieradzan
Naprawienie wham'a oraz wprowadzenie SCcorr do CSA
tree
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commitdiff
2014-12-30
Adam Sieradzan
wprowadzenie do multichaina SCcorr
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commitdiff
2014-12-19
Adam Sieradzan
debug w poszukiwaniu bledu w ostatniej reszcie
tree
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commitdiff
2014-12-18
Adam Kazimierz Sie...
dodanie czytania wagi wsccor do clustrowania-M
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commitdiff
2014-12-18
Adam Kazimierz Sie...
Wstawnieni SCCOR dla clustrowania. Nie wiadomo czy...
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commitdiff
2014-12-18
Adam Kazimierz Sie...
Wprowadzenie SCCOR dla wham-M
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commitdiff
2014-12-18
Adam Kazimierz Sie...
Rozgrzebany SCCOR dla wham-M
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commitdiff
2014-12-17
Adam Kazimierz Sie...
Poprawiony SCR_MD-M i dzialajacy
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commitdiff
2014-12-17
Adam Kazimierz Sie...
Wprowadznie potencjalow SC-COR do multichain oraz ich...
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commitdiff
2014-12-11
Adam Liwo
Updated changelog, added minimization-only version...
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commitdiff
2014-12-11
Adam Liwo
Created binaries and fixed bugs when compiling single...
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commitdiff
2014-12-05
Cezary Czaplewski
new options for mpich2 with gfortran Makefile
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commitdiff
2014-12-05
Cezary Czaplewski
src_CSA_DiL removed from prerelease, current version...
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commitdiff
2014-11-28
Dawid Jagiela
changed FF preprocesor flags in src_CSA_DiL/CMakeLists.txt
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commitdiff
2014-11-28
Dawid Jagiela
fixed FF preprocesor flags for src_CSA/CMakeLists.txt
tree
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commitdiff
2014-11-28
Dawid Jagiela
changed csa.f to csa.F in src_CSA/CMakeLists.txt sources
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commitdiff
2014-11-28
Adam Liwo
Trying to bring files - continued
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commitdiff
2014-11-27
Adam Liwo
Fixed Makefiles, handle all force fields thru appropria...
tree
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commitdiff
2014-11-05
Dawid Jagiela
ctest ala10 binary location fix
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commitdiff
2014-10-27
Dawid Jagiela
1) binaries are compiled into /bin subdirectory of...
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commitdiff
2014-10-26
Dawid Jagiela
1) Threading cleanup in src_CSA & src_CSA_DiL
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commitdiff
2014-10-26
Dawid Jagiela
switched to CMake FindMPI module in all source files...
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commitdiff
2014-10-26
Dawid Jagiela
added missing preprocessor flags for prng_32.F
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commitdiff
2014-10-25
Dawid Jagiela
prng.f unification
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commitdiff
2014-10-16
Dawid Jagiela
64-bit fix for unres/CSA and unres/CSA_DiL code
tree
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commitdiff
2014-10-14
Dawid Jagieła
Merge branch 'prerelease-3.2.1' of mmka:unres into...
tree
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commitdiff
2014-10-14
Dawid Jagieła
fixed CMake variable typo
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commitdiff
2014-10-08
Cezary Czaplewski
correct default option for compilers in cluster CmakeLi...
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