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cleaning of cluster_wham
[unres.git]
/
source
/
unres
/
src_MD
/
2016-03-10
Cezary Czaplewski
revert DIMENSIONS corrected maxterm_sccor=6
tree
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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 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
2016-03-08
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...
tree
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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...
tree
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commitdiff
2016-02-29
Cezary Czaplewski
ctest for E0LL2Y with MPI now using FGPROCS=2
tree
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commitdiff
2016-02-29
Cezary Czaplewski
ctest for E0LL2Y with reference energy diff
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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
2015-10-27
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
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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
tree
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commitdiff
2015-06-05
Adam Liwo
by Adam
tree
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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 src_MD and src_MD-M
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commitdiff
2015-05-07
Cezary Czaplewski
fixed binary names for cmake and make
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commitdiff
2015-05-07
Cezary Czaplewski
Merge branch 'prerelease-3.2.1'
tree
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commitdiff
2015-05-06
Dawid Jagiela
fixed install binary paths
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commitdiff
2015-04-08
Adam Liwo
By Adam
tree
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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...
tree
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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
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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
intro of SCCOR into src_MIN
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
MREMD corrected; Langevin mode (bcast instead of scatte...
tree
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commitdiff
2014-12-30
Adam Sieradzan
wprowadzenie do multichaina SCcorr
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commitdiff
2014-12-18
Adam Kazimierz Sie...
Wprowadzenie SCCOR dla wham-M
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commitdiff
2014-12-17
Adam Kazimierz Sie...
Wprowadznie potencjalow SC-COR do multichain oraz ich...
tree
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commitdiff
2014-12-11
Adam Liwo
Created binaries and fixed bugs when compiling single...
tree
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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...
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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...
tree
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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
2013-11-05
Adam Sieradzan
Debug part 1
tree
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commitdiff
2013-08-31
Adam Kazimierz Sie...
wylaczenie diagnostyki
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commitdiff
2013-08-31
Adam Kazimierz Sie...
zmiany w prereleasie drobne
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commitdiff
2013-05-07
Cezary Czaplewski
some corrections in xdrf2pdb-m for dyn_ss
tree
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commitdiff
2013-04-08
Cezary Czaplewski
correct writing of dyn_ss for cx and x
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commitdiff
2013-02-19
Cezary Czaplewski
dyn_ss and other finegrain printout cleaning
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commitdiff
2013-02-18
Cezary Czaplewski
dynamic dissulfides with finegrain parallelization...
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commitdiff
2013-02-18
Cezary Czaplewski
dynamic dissulfides with finegrain parallelization
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commitdiff
2013-02-18
Adam Liwo
8/11/12 by Adam: fixed disulfide bridge problems
tree
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commitdiff
2013-02-18
Cezary Czaplewski
compilation only
tree
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commitdiff
2013-02-17
Adam Liwo
Fixed the addition of dummy chain ends to structures...
tree
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commitdiff
2013-02-17
Cezary Czaplewski
dyn_ss writing pdb and ihpb cleaning
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commitdiff
2013-02-16
Cezary Czaplewski
no type declaration in common
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commitdiff
2013-02-16
Cezary Czaplewski
classical Makefile cleaning
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commitdiff
2013-02-16
Cezary Czaplewski
prng and not prng_32 for gfortran
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commitdiff
2013-02-16
Cezary Czaplewski
prng and not prng_32 for f95
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commitdiff
2013-02-16
Cezary Czaplewski
new SCCORPAR for ctest
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commitdiff
2013-02-16
Cezary Czaplewski
common reorder to avoid padding in gfortran
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commitdiff
2013-02-15
Cezary Czaplewski
dynamic disulfides are working again in md
tree
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commitdiff
2013-02-15
Cezary Czaplewski
adding ename to statout with PRINT_COMPON
tree
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commitdiff
2013-02-15
Cezary Czaplewski
MULTCONF is working now
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commitdiff
2013-02-15
Cezary Czaplewski
error message when reading SCCOR corrected
tree
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commitdiff
2013-02-15
Cezary Czaplewski
ss_dyn compiles with make and with cmake
tree
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commitdiff
2013-02-15
Cezary Czaplewski
dynamic SS from old Maurizio's code
tree
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commitdiff
2012-11-23
Dawid Jagiela
gfortran fixes in initialize_p.F for MPI
tree
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commitdiff
2012-11-23
Dawid Jagiela
some gfortran warning fixes
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commitdiff
2012-11-23
Dawid Jagiela
gfortran legacy standard enforcement
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commitdiff
2012-11-05
Dawid Jagiela
alignment fix in src_MD COMMON.SCCOR
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commitdiff
2012-11-05
Dawid Jagiela
alignment fixes in src_MD COMMONs
tree
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commitdiff
2012-10-31
Dawid Jagiela
CMake makro cinfo.f fix
tree
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commitdiff
2012-10-17
Adam Kazimierz Sie...
Poprawka w Cmakelist
tree
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commitdiff
2012-10-17
Adam Liwo
Merge branch 'adam' into devel
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commitdiff
2012-10-17
Adam Liwo
Commit 10/17/12 Adam
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commitdiff
2012-09-20
Adam Liwo
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres...
tree
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commitdiff
2012-09-20
Adam Liwo
Update
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commitdiff
2012-07-19
Dawid Jagiela
cinfo.f generation and macro for unres MD
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commitdiff
2012-07-18
Adam Liwo
Merge branch 'devel' into adam
tree
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commitdiff
2012-07-18
Adam Liwo
Implement minor changes on branch adam
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commitdiff
2012-07-18
Adam Kazimierz Sie...
Revert "Merge branch 'adasko' into devel"
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commitdiff
2012-07-17
Adam Kazimierz Sie...
Merge branch 'adasko' into devel
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commitdiff
2012-07-17
Adam Kazimierz Sie...
D i L aminokwasy dzialajace dla src_MD
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commitdiff
2012-07-09
Adam Kazimierz Sie...
D i L aminokwasy tuz przed testami
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commitdiff
2012-07-06
Adam Kazimierz Sie...
zmiana do DiL
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commitdiff
2012-07-05
Adam Liwo
Merge branch 'adam' into devel
tree
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commitdiff
2012-07-05
Adam Liwo
Minor change
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commitdiff
2012-07-05
Adam Liwo
Minor change
tree
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commitdiff
2012-07-05
Adam Kazimierz Sie...
zmiana binarki...
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commitdiff
2012-07-05
Adam Liwo
Merge branch 'adam' into devel
tree
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commitdiff
2012-07-05
Adam Liwo
5/7/2012 by Adam
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commitdiff
2012-07-05
Adam Kazimierz Sie...
DIL zmiana w param read
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commitdiff
2012-07-05
Adam Kazimierz Sie...
hotfix of SCCOR potentials
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commitdiff
2012-07-05
Adam Kazimierz Sie...
hotfix do potencjalow AM1
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commitdiff
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