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ctest added ene tests with FGPROCS=1
2016-03-15
Cezary Czaplewski
ctest added ene tests with FGPROCS=1
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2016-03-15
Cezary Czaplewski
ctest update of ref energy with correct sccor values
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2016-03-14
Cezary Czaplewski
last corrections copied to src_MD-M
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2016-03-14
Cezary Czaplewski
corretion .ge.-pi instead of .gt.-pi in intcartderiv
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2016-03-14
Cezary Czaplewski
eback_sc_corr do intertyp=1,3
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2016-03-14
Cezary Czaplewski
ctest wsccor 0.25 wtor 1.34316 in all tests
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2016-03-12
Cezary Czaplewski
ctest ENE changed to minimize unres_pdb structure
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2016-03-11
Cezary Czaplewski
ctest cluster int for csa output
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2016-03-11
Cezary Czaplewski
cmake corrections to unres/src_MIN
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2016-03-10
Cezary Czaplewski
corrections to unres src_MIN
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2016-03-10
Cezary Czaplewski
ctest unres src_MIN and changes for the same energy...
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2016-03-10
Cezary Czaplewski
ctest cluster_wham src-M
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2016-03-10
Cezary Czaplewski
ctest correction to previous commit
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2016-03-10
Cezary Czaplewski
ctest cluster_wham
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2016-03-10
Cezary Czaplewski
cleaning of cluster_wham
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2016-03-10
Cezary Czaplewski
correction after cherry-pick and merge in last commit
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2016-03-10
Cezary Czaplewski
Adam's changes to wham and cluster following previous...
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2016-03-10
Cezary Czaplewski
corrections to cluster_wham
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2016-03-10
Cezary Czaplewski
wham src-M correction to make it working
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2016-03-10
Cezary Czaplewski
correction to previous commit again
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2016-03-10
Cezary Czaplewski
correction to previous commit
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2016-03-10
Cezary Czaplewski
ctest wham in src-M
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2016-03-10
Cezary Czaplewski
Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda...
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2016-03-10
Cezary Czaplewski
ctest wham
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2016-03-10
Cezary Czaplewski
revert DIMENSIONS corrected maxterm_sccor=6
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2016-03-10
Cezary Czaplewski
Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda...
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2016-03-10
Cezary Czaplewski
wham cmake ifort options for larger data
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2016-03-10
Cezary Czaplewski
DIMENSIONS corrected maxterm_sccor=20
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2016-03-09
Cezary Czaplewski
ctest update for src_MD-M test to match src_MD
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2016-03-09
Cezary Czaplewski
ctest corrections to mpi script and remd test
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2016-03-09
Cezary Czaplewski
ctest for remd
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2016-03-09
Cezary Czaplewski
minimization in internal coordinates works in src_MD-M
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2016-03-09
Cezary Czaplewski
ctest correction to previous commit
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2016-03-09
Cezary Czaplewski
ctest for Nose-Hoover removed from srcMD-M
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2016-03-08
Cezary Czaplewski
corrections to src_MD-M for the same energy as src_MD
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2016-03-08
Cezary Czaplewski
ctest for src_MD-M copied from src_MD
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2016-03-08
Cezary Czaplewski
ctest local csa added with 4P force field
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2016-03-08
Cezary Czaplewski
ctest correction to previous commit
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2016-03-08
Cezary Czaplewski
ctest for thermostats: Langevin, Nose-Hoover and Berendsen
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2016-03-04
Cezary Czaplewski
Adam's changes to avoid wrong XG.. or ..GX sequence...
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2016-03-04
Cezary Czaplewski
ctest tolerance for csa emin inreased to 5.0
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2016-03-02
Cezary Czaplewski
ctest for CSA global with 4P force field
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2016-03-02
Cezary Czaplewski
ctest works with lam and mpich
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2016-03-02
Cezary Czaplewski
ctest for internal coordinates and regular minimization
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2016-02-29
Cezary Czaplewski
ctest for minimization and microcanonical MD
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2016-02-29
Cezary Czaplewski
correction to previous commit CTEST_FULL_OUTPUT
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2016-02-29
Cezary Czaplewski
added echo CTEST_FULL_OUTPUT (Avoid ctest truncation...
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2016-02-29
Cezary Czaplewski
ctest for E0LL2Y with MPI now using FGPROCS=2
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2016-02-29
Cezary Czaplewski
ctest for E0LL2Y with reference energy diff
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2015-10-27
Cezary Czaplewski
ENERGY_DEC printout works for ESTR
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2015-10-26
Cezary Czaplewski
ENERGY_DEC printout works for ebend in E0LL2Y forcefield
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2015-10-14
Cezary Czaplewski
switch off debugging in src_MD-M
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2015-10-08
Cezary Czaplewski
energy_dec works with etors_d
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2015-07-07
Cezary Czaplewski
restraints from contact prediction for CSA version
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2015-05-07
Cezary Czaplewski
adding in cmake UNRES_MD_FF = 4P for wham and cluster
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2015-05-07
Cezary Czaplewski
adding in cmake UNRES_MD_FF = 4P for src_MD and src_MD-M
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2015-05-07
Cezary Czaplewski
fixed binary names for cmake (update)
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2015-05-07
Cezary Czaplewski
fixed binary names for cmake and make
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2015-05-07
Cezary Czaplewski
Merge branch 'prerelease-3.2.1'
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2015-05-07
Cezary Czaplewski
Merge branch 'master' of mmka.chem.univ.gda.pl:unres
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2015-05-06
Adam Sieradzan
correction in readpdb (bugfix)
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2015-05-06
Adam Sieradzan
correction in readpdb (bugfix)
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2015-03-25
Cezary Czaplewski
changes to avoid PMPI_Scatterv: Invalid buffer pointer...
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2015-03-13
Cezary Czaplewski
changes to avoid PMPI_Scatterv: Invalid buffer pointer...
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2015-02-20
Cezary Czaplewski
Merge branch 'prerelease-3.2.1'
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2015-01-08
Cezary Czaplewski
Makefiles for mpich2 and some corrections to Makefiles
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2014-12-05
Cezary Czaplewski
correction to 4P energy and csa examples
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2014-12-05
Cezary Czaplewski
corrected example CSA run with 4P
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2014-12-05
Cezary Czaplewski
new options for mpich2 with gfortran Makefile
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2014-12-05
Cezary Czaplewski
src_CSA_DiL removed from prerelease, current version...
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2014-10-08
Cezary Czaplewski
correct default option for compilers in cluster CmakeList.txt
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2014-10-08
Cezary Czaplewski
correct default option for compilers in wham CmakeList.txt
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2013-09-02
Cezary Czaplewski
Merge branch 'prerelease-3.2.1' of mmka:unres into...
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2013-09-02
Cezary Czaplewski
dynamic disulfides in multichain
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2013-08-07
Cezary Czaplewski
decrease of Max_Parm to 32 necessary for 4GB machine
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2013-08-05
Cezary Czaplewski
Merge branch 'prerelease-3.2.1' of mmka:unres into...
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2013-08-05
Cezary Czaplewski
only new xdrf2pdb binary
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2013-05-07
Cezary Czaplewski
some corrections in xdrf2pdb-m for dyn_ss
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2013-04-30
Cezary Czaplewski
Merge branch 'prerelease-3.2.1' of mmka:unres into...
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2013-04-30
Cezary Czaplewski
testing ssbond in cx
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2013-04-08
Cezary Czaplewski
correct writing of dyn_ss for cx and x
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2013-02-19
Cezary Czaplewski
dyn_ss and other finegrain printout cleaning
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2013-02-18
Cezary Czaplewski
dynamic dissulfides with finegrain parallelization...
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2013-02-18
Cezary Czaplewski
Merge branch 'prerelease-3.2.1' of mmka:unres into...
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2013-02-18
Cezary Czaplewski
dynamic dissulfides with finegrain parallelization
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2013-02-18
Adam Liwo
8/11/12 by Adam: fixed disulfide bridge problems
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2013-02-18
Cezary Czaplewski
compilation only
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2013-02-17
Cezary Czaplewski
dyn_ss writing pdb and ihpb cleaning
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2013-02-16
Cezary Czaplewski
more type cleaning in DFA
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2013-02-16
Cezary Czaplewski
type declaration in COMMON.DFA
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2013-02-16
Cezary Czaplewski
no type declaration in common
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2013-02-16
Cezary Czaplewski
no type declaration in common
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2013-02-16
Cezary Czaplewski
common sccor rename to avoid conflict with torsion
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2013-02-16
Cezary Czaplewski
classical Makefile cleaning
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2013-02-16
Cezary Czaplewski
rename common sccorin src_CSA
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2013-02-16
Cezary Czaplewski
src_MD-M compiles with old Makefile and common sccor...
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2013-02-16
Cezary Czaplewski
common name correction
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2013-02-16
Cezary Czaplewski
prng and not prng_32 for gfortran
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2013-02-16
Cezary Czaplewski
prng and not prng_32 for f95
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2013-02-16
Cezary Czaplewski
new SCCORPAR for ctest
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