Dawid Jagiela [Fri, 23 Nov 2012 19:55:39 +0000 (20:55 +0100)]
gfortran fixes in local_move.f, energy_p_new.F & initialize_p.F
Dawid Jagiela [Fri, 23 Nov 2012 14:03:30 +0000 (15:03 +0100)]
gfortran foxes in src_CSA/energy_p_new_barrier.F, src_CSA_DiL/energy_p_new_barrier.F, src_MD-M/local_move.f
Dawid Jagiela [Fri, 23 Nov 2012 11:58:02 +0000 (12:58 +0100)]
fixed typos in initialize_p.F
Dawid Jagiela [Fri, 23 Nov 2012 11:52:43 +0000 (12:52 +0100)]
gfortran fixes in src_CSA for initialize_p.F
Dawid Jagiela [Fri, 23 Nov 2012 11:42:31 +0000 (12:42 +0100)]
gfortran fixes for src_MD-M
Dawid Jagiela [Fri, 23 Nov 2012 10:55:41 +0000 (11:55 +0100)]
fix 80 column in initialize_p.F
Dawid Jagiela [Fri, 23 Nov 2012 10:47:57 +0000 (11:47 +0100)]
gfortran fixes in initialize_p.F for src_MD-M
Dawid Jagiela [Fri, 23 Nov 2012 10:38:42 +0000 (11:38 +0100)]
alignment fixes in COMMON.CHAIN for src_MD-M
Dawid Jagiela [Fri, 23 Nov 2012 10:30:00 +0000 (11:30 +0100)]
gfortran fixes in initialize_p.F for MPI
Dawid Jagiela [Fri, 23 Nov 2012 10:09:52 +0000 (11:09 +0100)]
some gfortran warning fixes
Dawid Jagiela [Wed, 7 Nov 2012 14:05:22 +0000 (15:05 +0100)]
force legacy standard for gfortran
Dawid Jagiela [Wed, 7 Nov 2012 13:36:53 +0000 (14:36 +0100)]
gfortran legacy standard enforcement
Dawid Jagiela [Mon, 5 Nov 2012 10:23:01 +0000 (11:23 +0100)]
alignment fix in src_MD COMMON.SCCOR
Dawid Jagiela [Mon, 5 Nov 2012 10:07:57 +0000 (11:07 +0100)]
alignment fixes in src_MD COMMONs
Dawid Jagiela [Wed, 31 Oct 2012 16:00:25 +0000 (17:00 +0100)]
fix tcpu function in cluster/wham for gfortran
Dawid Jagiela [Wed, 31 Oct 2012 15:03:18 +0000 (16:03 +0100)]
Merge branch 'devel' of mmka:unres into devel
Dawid Jagiela [Wed, 31 Oct 2012 15:00:55 +0000 (16:00 +0100)]
tcpu function fix for gfortran
Dawid Jagiela [Wed, 31 Oct 2012 14:39:34 +0000 (10:39 -0400)]
CMake makro cinfo.f fix
Dawid Jagiela [Wed, 31 Oct 2012 13:34:34 +0000 (09:34 -0400)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Dawid Jagiela [Tue, 30 Oct 2012 22:33:30 +0000 (23:33 +0100)]
CMake unres/src_MIN missing sources fix
Pawel Krupa [Wed, 24 Oct 2012 06:23:20 +0000 (08:23 +0200)]
New microcanonical examples.
Adam Kazimierz Sieradzan [Wed, 17 Oct 2012 09:39:26 +0000 (05:39 -0400)]
Poprawka w Cmakelist
Adam Liwo [Wed, 17 Oct 2012 05:36:46 +0000 (01:36 -0400)]
10/17/2012 by Adam: Implemented sideadd correction in Bartek's DiL source (readrtns_CSA.F and readpdb.F)
Adam Liwo [Wed, 17 Oct 2012 05:05:58 +0000 (01:05 -0400)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Adam Liwo [Wed, 17 Oct 2012 04:52:06 +0000 (00:52 -0400)]
Merge branch 'adam' into devel
Conflicts:
bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe
Adam Liwo [Wed, 17 Oct 2012 04:33:56 +0000 (00:33 -0400)]
Commit 10/17/12 Adam
Dawid Jagiela [Sun, 7 Oct 2012 16:32:13 +0000 (18:32 +0200)]
removed CMake cache files from source - breaks CDash build & testing
Bartlomiej Zaborowski [Sat, 6 Oct 2012 07:27:48 +0000 (09:27 +0200)]
CMakeFiles
Bartlomiej Zaborowski [Sat, 6 Oct 2012 07:19:32 +0000 (09:19 +0200)]
Small changes in source src_CSA_DiL. Compilation works now
Bartlomiej Zaborowski [Wed, 3 Oct 2012 15:47:14 +0000 (17:47 +0200)]
Fixed Cmake variable
Bartlomiej Zaborowski [Wed, 3 Oct 2012 14:06:54 +0000 (16:06 +0200)]
1. Fixed merge conflicts
2. Fixed CMake files
Bartlomiej Zaborowski [Tue, 2 Oct 2012 15:57:22 +0000 (17:57 +0200)]
Merge branch 'bartek' into devel
Bartlomiej Zaborowski [Tue, 2 Oct 2012 15:51:07 +0000 (17:51 +0200)]
Merge branch 'bartek2' into bartek
Conflicts:
source/unres/src_CSA_DiL/energy_p_new_barrier.F
source/unres/src_CSA_DiL/parmread.F
Bartlomiej Zaborowski [Tue, 2 Oct 2012 15:44:12 +0000 (17:44 +0200)]
zmiana do DiL
Bartlomiej Zaborowski [Tue, 2 Oct 2012 14:02:44 +0000 (16:02 +0200)]
Rozgrzebany DIL
Bartlomiej Zaborowski [Wed, 26 Sep 2012 22:19:26 +0000 (00:19 +0200)]
Merge branch 'bartek' of mmka:unres into bartek
Bartlomiej Zaborowski [Tue, 2 Oct 2012 12:07:24 +0000 (14:07 +0200)]
D i L aminokwasy dzialajace dla src_CSA
Adam Liwo [Mon, 1 Oct 2012 08:37:49 +0000 (04:37 -0400)]
Commit 10/1/12
Bartlomiej Zaborowski [Wed, 26 Sep 2012 22:19:26 +0000 (00:19 +0200)]
Merge branch 'bartek' of mmka:unres into bartek
Bartlomiej Zaborowski [Wed, 26 Sep 2012 15:29:14 +0000 (17:29 +0200)]
"DiL zmiana w param read i tuz przed testami"
Bartlomiej Zaborowski [Wed, 26 Sep 2012 13:43:23 +0000 (15:43 +0200)]
"Przygotowanie CSA do D i L aminokwasow"
Pawel Krupa [Wed, 26 Sep 2012 09:48:27 +0000 (11:48 +0200)]
New microcanonical examples.
Adam Liwo [Thu, 20 Sep 2012 12:55:41 +0000 (08:55 -0400)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Conflicts:
bin/wham/wham_ifort_MPICH_GAB.exe
Adam Liwo [Thu, 20 Sep 2012 12:50:23 +0000 (08:50 -0400)]
Update
Adam Liwo [Thu, 20 Sep 2012 12:37:45 +0000 (08:37 -0400)]
Sept 20/2012 by Adam: commit changes mostly in the MINIM version
Dawid Jagieła [Thu, 20 Sep 2012 12:16:33 +0000 (14:16 +0200)]
deleted: test.txt
Dawid Jagiela [Thu, 20 Sep 2012 09:41:43 +0000 (11:41 +0200)]
Merge branch 'devel' of mmka:unres into devel
Dawid Jagiela [Thu, 20 Sep 2012 09:41:01 +0000 (11:41 +0200)]
fix broken gitweb
Cezary Czaplewski [Thu, 20 Sep 2012 07:28:38 +0000 (09:28 +0200)]
Merge branch 'master' of mmka:unres into devel
Pawel Krupa [Fri, 24 Aug 2012 09:11:06 +0000 (11:11 +0200)]
Dodanie przykladow do MD, REMD, MREMD i mikrokanonicznego
Dawid Jagiela [Mon, 20 Aug 2012 10:56:05 +0000 (12:56 +0200)]
added CMake build file for source/maxlik/src_CSA/
Dawid Jagiela [Mon, 20 Aug 2012 08:39:57 +0000 (10:39 +0200)]
1. cmake cinfo.f generation for all sources 2. deleted old cinfo.f
Bartlomiej Zaborowski [Wed, 8 Aug 2012 12:11:06 +0000 (14:11 +0200)]
Maximum likelihood parameters optimization program for CSA added without examples.
Bartlomiej Zaborowski [Wed, 8 Aug 2012 11:22:22 +0000 (13:22 +0200)]
New examples for GAB force fields (restrained, unrestrained, CLUSTER,
energy minimization, energy reminimization, local CSA)
Bartlomiej Zaborowski [Wed, 8 Aug 2012 10:25:53 +0000 (12:25 +0200)]
CASP3 force field deleted. Fixed merge conflicts.
Merge branch 'devel' of mmka:unres into devel
Conflicts:
.gitignore
examples/unres/CSA/CASP3/ENERGY/unres_casp3.csh
source/unres/src_CSA/Makefile
Bartlomiej Zaborowski [Wed, 8 Aug 2012 10:07:04 +0000 (12:07 +0200)]
Old force fields removed, new ones (GAB, E0LL2Y) added.
Adam Kazimierz Sieradzan [Tue, 31 Jul 2012 11:12:37 +0000 (07:12 -0400)]
poprawka clustrowania z potencjalami wsccor (zle czytanie wagi)
Adam Kazimierz Sieradzan [Mon, 30 Jul 2012 06:07:50 +0000 (02:07 -0400)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Adam Kazimierz Sieradzan [Mon, 30 Jul 2012 06:06:57 +0000 (02:06 -0400)]
poprawka w cluster dla potencjalow shelleya
Dawid Jagiela [Thu, 19 Jul 2012 23:49:02 +0000 (01:49 +0200)]
Merge branch 'devel' of mmka:unres into devel
Dawid Jagiela [Thu, 19 Jul 2012 23:47:47 +0000 (01:47 +0200)]
cinfo.f generation and macro for unres MD
Adam Liwo [Wed, 18 Jul 2012 10:34:03 +0000 (06:34 -0400)]
Merge branch 'devel' into adam
Conflicts:
bin/wham/wham_ifort_MPICH_GAB.exe
source/cluster/wham/src/Makefile
source/unres/src_MD/cinfo.f
source/wham/src/cinfo.f
Adam Liwo [Wed, 18 Jul 2012 10:31:10 +0000 (06:31 -0400)]
cinfo
Adam Kazimierz Sieradzan [Wed, 18 Jul 2012 09:56:32 +0000 (05:56 -0400)]
modified Makefile
Adam Kazimierz Sieradzan [Wed, 18 Jul 2012 09:55:48 +0000 (05:55 -0400)]
hotfix parmread
Adam Liwo [Wed, 18 Jul 2012 09:34:44 +0000 (05:34 -0400)]
Implement minor changes on branch adam
Adam Kazimierz Sieradzan [Wed, 18 Jul 2012 09:23:47 +0000 (05:23 -0400)]
Revert "Merge branch 'adasko' into devel"
This reverts commit
a20d7ba73b9caa74140350c4c97fa62d83711703, reversing
changes made to
d39961a524eb1bf7968c3d46f34cef44774ad491.
Adam Kazimierz Sieradzan [Wed, 18 Jul 2012 09:20:17 +0000 (05:20 -0400)]
Revert "poprawka przy liczeniu tau w clustrze"
This reverts commit
ffcc28c7645550e2a62c0d066271fa1ee8323310.
Adam Kazimierz Sieradzan [Tue, 17 Jul 2012 08:40:16 +0000 (04:40 -0400)]
Merge branch 'adasko' into devel
Dzialajacy D i L aminokwasy dla src_MD
Conflicts:
bin/unres/MD/unres_ifort_MPICH_GAB.exe
bin/wham/wham_multparm-ham_rep-oldparm
source/unres/src_MD/Makefile
source/unres/src_MD/Makefile_MPICH_ifort
source/unres/src_MD/cinfo.f
source/wham/src/Makefile
source/wham/src/cinfo.f
Adam Kazimierz Sieradzan [Tue, 17 Jul 2012 07:03:58 +0000 (03:03 -0400)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Adam Kazimierz Sieradzan [Tue, 17 Jul 2012 07:01:49 +0000 (03:01 -0400)]
D i L aminokwasy dzialajace dla src_MD
Adam Kazimierz Sieradzan [Mon, 9 Jul 2012 07:46:21 +0000 (03:46 -0400)]
D i L aminokwasy tuz przed testami
Dawid Jagiela [Fri, 6 Jul 2012 09:52:30 +0000 (11:52 +0200)]
Merge branch 'devel' of mmka:unres into devel
Dawid Jagiela [Fri, 6 Jul 2012 09:51:03 +0000 (11:51 +0200)]
added CMake install documentation
Dawid Jagiela [Fri, 6 Jul 2012 09:14:55 +0000 (05:14 -0400)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Dawid Jagiela [Fri, 6 Jul 2012 09:13:49 +0000 (05:13 -0400)]
aditional MPI search lib path added
Adam Kazimierz Sieradzan [Fri, 6 Jul 2012 08:25:58 +0000 (04:25 -0400)]
poprawki makefile ktore i tak zostan zmienione
Adam Kazimierz Sieradzan [Fri, 6 Jul 2012 08:20:04 +0000 (04:20 -0400)]
wyrowanie COMMON>SCCOR
Adam Kazimierz Sieradzan [Fri, 6 Jul 2012 08:18:36 +0000 (04:18 -0400)]
Wyrowanie w COmmonie...
Adam Kazimierz Sieradzan [Fri, 6 Jul 2012 07:59:29 +0000 (03:59 -0400)]
poprawka przy liczeniu tau w clustrze
Adam Kazimierz Sieradzan [Fri, 6 Jul 2012 07:42:07 +0000 (03:42 -0400)]
proba pullowania
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Conflicts:
bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
source/unres/src_MD/cinfo.f
source/wham/src/cinfo.f
Adam Kazimierz Sieradzan [Fri, 6 Jul 2012 07:34:57 +0000 (03:34 -0400)]
Zabijanie robakow znalezionych przez Pawla w WHAMie
dodanie licznie katow tau w int_from_cart oraz diagonostyki w przypadku
gdy liczona energia jest odmienna od energii czytanej
Adam Kazimierz Sieradzan [Fri, 6 Jul 2012 06:08:43 +0000 (02:08 -0400)]
zmiana do DiL
Adam Liwo [Thu, 5 Jul 2012 10:19:09 +0000 (06:19 -0400)]
Merge branch 'adam' into devel
Conflicts:
source/unres/src_MD/Makefile_MPICH_ifort
Adam Liwo [Thu, 5 Jul 2012 10:17:09 +0000 (06:17 -0400)]
Minor change
Adam Liwo [Thu, 5 Jul 2012 10:15:57 +0000 (06:15 -0400)]
Minor change
Adam Kazimierz Sieradzan [Thu, 5 Jul 2012 10:13:29 +0000 (06:13 -0400)]
zmiana binarki...
Adam Liwo [Thu, 5 Jul 2012 10:02:39 +0000 (06:02 -0400)]
Merge branch 'adam' into devel
Minor fixed in cxread diagnostics in wham
Conflicts:
source/unres/src_MD/Makefile
source/unres/src_MD/cinfo.f
source/wham/src/Makefile
source/wham/src/cinfo.f
Adam Liwo [Thu, 5 Jul 2012 09:55:42 +0000 (05:55 -0400)]
5/7/2012 by Adam
Minor optional diagnostics in wham
Adam Kazimierz Sieradzan [Thu, 5 Jul 2012 09:51:00 +0000 (05:51 -0400)]
DIL zmiana w param read
Adam Kazimierz Sieradzan [Thu, 5 Jul 2012 08:06:02 +0000 (04:06 -0400)]
hotfix of SCCOR potentials
Adam Kazimierz Sieradzan [Thu, 5 Jul 2012 07:54:52 +0000 (03:54 -0400)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Adam Kazimierz Sieradzan [Thu, 5 Jul 2012 07:54:04 +0000 (03:54 -0400)]
hotfix do potencjalow AM1
Adam Kazimierz Sieradzan [Thu, 5 Jul 2012 07:51:28 +0000 (03:51 -0400)]
dodanie do gitignor kolejnych moich poligonowy plikow
Adam Kazimierz Sieradzan [Thu, 5 Jul 2012 07:50:05 +0000 (03:50 -0400)]
Rozgrzebany DIL
Dawid Jagiela [Wed, 27 Jun 2012 13:57:01 +0000 (15:57 +0200)]
1) added ctests for xdrf2pdb-m 2) cleanup
Dawid Jagiela [Wed, 27 Jun 2012 12:23:49 +0000 (14:23 +0200)]
fixed broken (by adasko) alignment in COMMON.SCCOR
Adam Kazimierz Sieradzan [Wed, 27 Jun 2012 11:53:41 +0000 (07:53 -0400)]
Merge branch 'adasko' into devel
Conflicts:
.gitignore
bin/unres/MD/unres_ifort_MPICH_GAB.exe
source/cluster/wham/src/DIMENSIONS.COMPAR
source/cluster/wham/src/Makefile
source/wham/src/Makefile
source/wham/src/cinfo.f
source/wham/src/tmptmp
Adam Kazimierz Sieradzan [Wed, 27 Jun 2012 11:40:02 +0000 (07:40 -0400)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Adam Kazimierz Sieradzan [Wed, 27 Jun 2012 11:39:16 +0000 (07:39 -0400)]
git ignore
projects / unres.git / log