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Small fixes in dimensions for memory in piasek.
2016-04-28
Cezary Czaplewski
ctest -DUNRES_MPIRUN=1 for tryton
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2016-04-28
Cezary Czaplewski
cmake -mcmodel=medium for gfortran wham and cluster_wham
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2016-04-27
Cezary Czaplewski
ctest for empty stat files
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2016-04-27
Cezary Czaplewski
ctest relax test criteria
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2016-04-25
Cezary Czaplewski
AIX xdrfint_
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2016-04-25
Cezary Czaplewski
ctest correct path for xdrf2* tools
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2016-04-25
Cezary Czaplewski
ctest on cray with srun all tests
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2016-04-25
Cezary Czaplewski
ctest on cray with srun
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2016-04-22
Cezary Czaplewski
ctest csa for E0LL2Y
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2016-04-18
Cezary Czaplewski
ctest works with lam mpi
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2016-04-01
Cezary Czaplewski
first and last GLY in seq gives correct energy in unres...
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2016-04-01
Cezary Czaplewski
1st GLY in seq gives correct energy in unres and wham
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2016-03-24
Cezary Czaplewski
ctest the first static disulfide test ene/min cart
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2016-03-24
Cezary Czaplewski
cluster_wham src-M agrees with src for single chain
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2016-03-24
Cezary Czaplewski
ctest wham and cluster_wham correction
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2016-03-23
Cezary Czaplewski
wham & cluster_wham energy correction to match unres...
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2016-03-23
Cezary Czaplewski
wham thermal format $ correction for gfortran
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2016-03-23
Cezary Czaplewski
ctest microcanoninal energy fluctuations limits adjusted
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2016-03-22
Cezary Czaplewski
imax0 replaced with max0
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2016-03-22
Cezary Czaplewski
ctest wham checks energy differs
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2016-03-22
Cezary Czaplewski
ctest multichain protein-peptide complex
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2016-03-22
Cezary Czaplewski
Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda...
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2016-03-22
Cezary Czaplewski
energy_dec for esccor and some other debug printout
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2016-03-18
Cezary Czaplewski
Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda...
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2016-03-18
Cezary Czaplewski
arcos = 0.5D0*(PI-DSIGN(1.0D0,X)*PI)
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2016-03-17
Cezary Czaplewski
Adam's corrections to wham from homology branch
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2016-03-15
Cezary Czaplewski
src_MIN sum_gradient from src_MD
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2016-03-15
Cezary Czaplewski
nosearchsc in src_MIN as in other versions
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2016-03-15
Cezary Czaplewski
src_MIN eback_sc_corr do intertyp=1,3
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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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2015-03-25
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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