Adam Kazimierz Sieradzan [Mon, 30 Jul 2012 06:06:57 +0000 (02:06 -0400)]
poprawka w cluster dla potencjalow shelleya
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 23:49:02 +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
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 10:34:03 +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 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 09:56:32 +0000 (05:56 -0400)]
modified Makefile
Adam Kazimierz Sieradzan [Wed, 18 Jul 2012 09:55:48 +0000 (05:55 -0400)]
hotfix parmread
Adam 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 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 09:23:47 +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 [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 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 07:03:58 +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 [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
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 09:52:30 +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 09:51:03 +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 09:14:55 +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
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 08:25:58 +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 08:20:04 +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 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 07:59:29 +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 07:42:07 +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 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 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 10:19:09 +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 10:17:09 +0000 (06:17 -0400)]
Minor change
Adam Liwo [Thu, 5 Jul 2012 10:15:57 +0000 (06:15 -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 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 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 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 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 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 07:54:52 +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 07:54:04 +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 07:51:28 +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
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 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
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 11:53:41 +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 11:40:02 +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
Adam Kazimierz Sieradzan [Wed, 27 Jun 2012 11:37:49 +0000 (07:37 -0400)]
glupia zmiana
Adam Kazimierz Sieradzan [Wed, 27 Jun 2012 11:32:25 +0000 (07:32 -0400)]
Wprowadzenie SCCOR do WHAMa i CLUSTROWNIA
Dawid Jagiela [Wed, 20 Jun 2012 20:53:36 +0000 (22:53 +0200)]
LAM/MPI boot ctest modification
Dawid Jagiela [Wed, 20 Jun 2012 20:53:36 +0000 (22:53 +0200)]
LAM/MPI boot ctest modification
Dawid Jagiela [Tue, 19 Jun 2012 13:22:11 +0000 (15:22 +0200)]
added -cpp flag to force preprocesing for all files in gfortran
Dawid Jagiela [Tue, 19 Jun 2012 13:22:11 +0000 (15:22 +0200)]
added -cpp flag to force preprocesing for all files in gfortran
Dawid Jagiela [Tue, 19 Jun 2012 13:04:51 +0000 (15:04 +0200)]
Moved ifdef MOMENT part from COMMON.CONTACTS to COMMON.CONTACTS.MOMENT and aplied preprocesor directives
Dawid Jagiela [Tue, 19 Jun 2012 13:04:51 +0000 (15:04 +0200)]
Moved ifdef MOMENT part from COMMON.CONTACTS to COMMON.CONTACTS.MOMENT and aplied preprocesor directives
Dawid Jagiela [Mon, 18 Jun 2012 20:13:38 +0000 (22:13 +0200)]
enable compiler preprocesor flags for non-standard files (COMMON.*) in gfortran for cmake
Dawid Jagiela [Mon, 18 Jun 2012 20:13:38 +0000 (22:13 +0200)]
enable compiler preprocesor flags for non-standard files (COMMON.*) in gfortran for cmake
Dawid Jagiela [Mon, 18 Jun 2012 19:55:36 +0000 (21:55 +0200)]
added source/cluster/wham/src/gnmr1.f to cmake build
Dawid Jagiela [Mon, 18 Jun 2012 19:55:36 +0000 (21:55 +0200)]
added source/cluster/wham/src/gnmr1.f to cmake build
Dawid Jagiela [Mon, 18 Jun 2012 19:42:57 +0000 (21:42 +0200)]
added gnmr1.f to sources in cmake builds
Dawid Jagiela [Mon, 18 Jun 2012 19:42:57 +0000 (21:42 +0200)]
added gnmr1.f to sources in cmake builds
Dawid Jagiela [Mon, 18 Jun 2012 19:31:24 +0000 (21:31 +0200)]
fixed merge conflict in readrtns_csa.F
Dawid Jagiela [Mon, 18 Jun 2012 19:31:24 +0000 (21:31 +0200)]
fixed merge conflict in readrtns_csa.F
Dawid Jagiela [Mon, 18 Jun 2012 19:16:05 +0000 (21:16 +0200)]
fixed source/xdrfpdb/src-M/xdrf2pdb-m.F
projects / unres.git / log