mmka.chem.univ.gda.pl Git - unres.git/search

2017-02-27	Cezary Czaplewski	gfortran segmentation fault checkgrad cart src_MD-M	commit \| commitdiff \| tree
2017-02-27	Cezary Czaplewski	gfortran segmentation fault checkgrad cart	commit \| commitdiff \| tree
2017-02-27	Cezary Czaplewski	ctest correction to the last commit	commit \| commitdiff \| tree
2017-02-27	Cezary Czaplewski	ctest gfortran mpi correction	commit \| commitdiff \| tree
2017-02-27	Cezary Czaplewski	ctest - more checkgrad tests added	commit \| commitdiff \| tree
2017-02-27	Cezary Czaplewski	checkgrad added to ctest	commit \| commitdiff \| tree
2017-02-22	Cezary Czaplewski	numerical gradient delta 10e-4	commit \| commitdiff \| tree
2016-06-20	Cezary Czaplewski	cmake multichain wham cluster_wham -mcmodel=medium	commit \| commitdiff \| tree
2016-05-26	Cezary Czaplewski	cmake and ctest corrections for mpi and srun	commit \| commitdiff \| tree
2016-05-17	Cezary Czaplewski	cmake changes for pgf90	commit \| commitdiff \| tree
2016-04-28	Cezary Czaplewski	ctest -DUNRES_MPIRUN=1 for tryton	commit \| commitdiff \| tree
2016-04-28	Cezary Czaplewski	cmake -mcmodel=medium for gfortran wham and cluster_wham	commit \| commitdiff \| tree
2016-04-27	Cezary Czaplewski	ctest for empty stat files	commit \| commitdiff \| tree
2016-04-27	Cezary Czaplewski	ctest relax test criteria	commit \| commitdiff \| tree
2016-04-25	Cezary Czaplewski	AIX xdrfint_	commit \| commitdiff \| tree
2016-04-25	Cezary Czaplewski	ctest correct path for xdrf2* tools	commit \| commitdiff \| tree
2016-04-25	Cezary Czaplewski	ctest on cray with srun all tests	commit \| commitdiff \| tree
2016-04-25	Cezary Czaplewski	ctest on cray with srun	commit \| commitdiff \| tree
2016-04-22	Cezary Czaplewski	ctest csa for E0LL2Y	commit \| commitdiff \| tree
2016-04-18	Cezary Czaplewski	ctest works with lam mpi	commit \| commitdiff \| tree
2016-04-01	Cezary Czaplewski	first and last GLY in seq gives correct energy in unres...	commit \| commitdiff \| tree
2016-04-01	Cezary Czaplewski	1st GLY in seq gives correct energy in unres and wham	commit \| commitdiff \| tree
2016-03-24	Cezary Czaplewski	ctest the first static disulfide test ene/min cart	commit \| commitdiff \| tree
2016-03-24	Cezary Czaplewski	cluster_wham src-M agrees with src for single chain	commit \| commitdiff \| tree
2016-03-24	Cezary Czaplewski	ctest wham and cluster_wham correction	commit \| commitdiff \| tree
2016-03-23	Cezary Czaplewski	wham & cluster_wham energy correction to match unres...	commit \| commitdiff \| tree
2016-03-23	Cezary Czaplewski	wham thermal format $ correction for gfortran	commit \| commitdiff \| tree
2016-03-23	Cezary Czaplewski	ctest microcanoninal energy fluctuations limits adjusted	commit \| commitdiff \| tree
2016-03-22	Cezary Czaplewski	imax0 replaced with max0	commit \| commitdiff \| tree
2016-03-22	Cezary Czaplewski	ctest wham checks energy differs	commit \| commitdiff \| tree
2016-03-22	Cezary Czaplewski	ctest multichain protein-peptide complex	commit \| commitdiff \| tree
2016-03-22	Cezary Czaplewski	Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda...	commit \| commitdiff \| tree
2016-03-22	Cezary Czaplewski	energy_dec for esccor and some other debug printout	commit \| commitdiff \| tree
2016-03-18	Cezary Czaplewski	Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda...	commit \| commitdiff \| tree
2016-03-18	Cezary Czaplewski	arcos = 0.5D0(PI-DSIGN(1.0D0,X)PI)	commit \| commitdiff \| tree
2016-03-17	Cezary Czaplewski	Adam's corrections to wham from homology branch	commit \| commitdiff \| tree
2016-03-15	Cezary Czaplewski	src_MIN sum_gradient from src_MD	commit \| commitdiff \| tree
2016-03-15	Cezary Czaplewski	nosearchsc in src_MIN as in other versions	commit \| commitdiff \| tree
2016-03-15	Cezary Czaplewski	src_MIN eback_sc_corr do intertyp=1,3	commit \| commitdiff \| tree
2016-03-15	Cezary Czaplewski	ctest added ene tests with FGPROCS=1	commit \| commitdiff \| tree
2016-03-15	Cezary Czaplewski	ctest update of ref energy with correct sccor values	commit \| commitdiff \| tree
2016-03-14	Cezary Czaplewski	last corrections copied to src_MD-M	commit \| commitdiff \| tree
2016-03-14	Cezary Czaplewski	corretion .ge.-pi instead of .gt.-pi in intcartderiv	commit \| commitdiff \| tree
2016-03-14	Cezary Czaplewski	eback_sc_corr do intertyp=1,3	commit \| commitdiff \| tree
2016-03-14	Cezary Czaplewski	ctest wsccor 0.25 wtor 1.34316 in all tests	commit \| commitdiff \| tree
2016-03-12	Cezary Czaplewski	ctest ENE changed to minimize unres_pdb structure	commit \| commitdiff \| tree
2016-03-11	Cezary Czaplewski	ctest cluster int for csa output	commit \| commitdiff \| tree
2016-03-11	Cezary Czaplewski	cmake corrections to unres/src_MIN	commit \| commitdiff \| tree
2016-03-10	Cezary Czaplewski	corrections to unres src_MIN	commit \| commitdiff \| tree
2016-03-10	Cezary Czaplewski	ctest unres src_MIN and changes for the same energy...	commit \| commitdiff \| tree
2016-03-10	Cezary Czaplewski	ctest cluster_wham src-M	commit \| commitdiff \| tree
2016-03-10	Cezary Czaplewski	ctest correction to previous commit	commit \| commitdiff \| tree
2016-03-10	Cezary Czaplewski	ctest cluster_wham	commit \| commitdiff \| tree
2016-03-10	Cezary Czaplewski	cleaning of cluster_wham	commit \| commitdiff \| tree
2016-03-10	Cezary Czaplewski	correction after cherry-pick and merge in last commit	commit \| commitdiff \| tree
2016-03-10	Cezary Czaplewski	Adam's changes to wham and cluster following previous...	commit \| commitdiff \| tree
2016-03-10	Cezary Czaplewski	corrections to cluster_wham	commit \| commitdiff \| tree
2016-03-10	Cezary Czaplewski	wham src-M correction to make it working	commit \| commitdiff \| tree
2016-03-10	Cezary Czaplewski	correction to previous commit again	commit \| commitdiff \| tree
2016-03-10	Cezary Czaplewski	correction to previous commit	commit \| commitdiff \| tree
2016-03-10	Cezary Czaplewski	ctest wham in src-M	commit \| commitdiff \| tree
2016-03-10	Cezary Czaplewski	Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda...	commit \| commitdiff \| tree
2016-03-10	Cezary Czaplewski	ctest wham	commit \| commitdiff \| tree
2016-03-10	Cezary Czaplewski	revert DIMENSIONS corrected maxterm_sccor=6	commit \| commitdiff \| tree
2016-03-10	Cezary Czaplewski	Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda...	commit \| commitdiff \| tree
2016-03-10	Cezary Czaplewski	wham cmake ifort options for larger data	commit \| commitdiff \| tree
2016-03-10	Cezary Czaplewski	DIMENSIONS corrected maxterm_sccor=20	commit \| commitdiff \| tree
2016-03-09	Cezary Czaplewski	ctest update for src_MD-M test to match src_MD	commit \| commitdiff \| tree
2016-03-09	Cezary Czaplewski	ctest corrections to mpi script and remd test	commit \| commitdiff \| tree
2016-03-09	Cezary Czaplewski	ctest for remd	commit \| commitdiff \| tree
2016-03-09	Cezary Czaplewski	minimization in internal coordinates works in src_MD-M	commit \| commitdiff \| tree
2016-03-09	Cezary Czaplewski	ctest correction to previous commit	commit \| commitdiff \| tree
2016-03-09	Cezary Czaplewski	ctest for Nose-Hoover removed from srcMD-M	commit \| commitdiff \| tree
2016-03-08	Cezary Czaplewski	corrections to src_MD-M for the same energy as src_MD	commit \| commitdiff \| tree
2016-03-08	Cezary Czaplewski	ctest for src_MD-M copied from src_MD	commit \| commitdiff \| tree
2016-03-08	Cezary Czaplewski	ctest local csa added with 4P force field	commit \| commitdiff \| tree
2016-03-08	Cezary Czaplewski	ctest correction to previous commit	commit \| commitdiff \| tree
2016-03-08	Cezary Czaplewski	ctest for thermostats: Langevin, Nose-Hoover and Berendsen	commit \| commitdiff \| tree
2016-03-04	Cezary Czaplewski	Adam's changes to avoid wrong XG.. or ..GX sequence...	commit \| commitdiff \| tree
2016-03-04	Cezary Czaplewski	ctest tolerance for csa emin inreased to 5.0	commit \| commitdiff \| tree
2016-03-02	Cezary Czaplewski	ctest for CSA global with 4P force field	commit \| commitdiff \| tree
2016-03-02	Cezary Czaplewski	ctest works with lam and mpich	commit \| commitdiff \| tree
2016-03-02	Cezary Czaplewski	ctest for internal coordinates and regular minimization	commit \| commitdiff \| tree
2016-02-29	Cezary Czaplewski	ctest for minimization and microcanonical MD	commit \| commitdiff \| tree
2016-02-29	Cezary Czaplewski	correction to previous commit CTEST_FULL_OUTPUT	commit \| commitdiff \| tree
2016-02-29	Cezary Czaplewski	added echo CTEST_FULL_OUTPUT (Avoid ctest truncation...	commit \| commitdiff \| tree
2016-02-29	Cezary Czaplewski	ctest for E0LL2Y with MPI now using FGPROCS=2	commit \| commitdiff \| tree
2016-02-29	Cezary Czaplewski	ctest for E0LL2Y with reference energy diff	commit \| commitdiff \| tree
2015-10-27	Cezary Czaplewski	ENERGY_DEC printout works for ESTR	commit \| commitdiff \| tree
2015-10-26	Cezary Czaplewski	ENERGY_DEC printout works for ebend in E0LL2Y forcefield	commit \| commitdiff \| tree
2015-10-14	Cezary Czaplewski	switch off debugging in src_MD-M	commit \| commitdiff \| tree
2015-10-08	Cezary Czaplewski	energy_dec works with etors_d	commit \| commitdiff \| tree
2015-07-07	Cezary Czaplewski	restraints from contact prediction for CSA version	commit \| commitdiff \| tree
2015-05-07	Cezary Czaplewski	adding in cmake UNRES_MD_FF = 4P for wham and cluster	commit \| commitdiff \| tree
2015-05-07	Cezary Czaplewski	adding in cmake UNRES_MD_FF = 4P for src_MD and src_MD-M	commit \| commitdiff \| tree
2015-05-07	Cezary Czaplewski	fixed binary names for cmake (update)	commit \| commitdiff \| tree
2015-05-07	Cezary Czaplewski	fixed binary names for cmake and make	commit \| commitdiff \| tree
2015-05-07	Cezary Czaplewski	Merge branch 'prerelease-3.2.1'	commit \| commitdiff \| tree
2015-05-07	Cezary Czaplewski	Merge branch 'master' of mmka.chem.univ.gda.pl:unres	commit \| commitdiff \| tree
2015-03-25	Cezary Czaplewski	changes to avoid PMPI_Scatterv: Invalid buffer pointer...	commit \| commitdiff \| tree
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