From: Cezary Czaplewski Date: Mon, 25 Sep 2017 08:34:06 +0000 (+0200) Subject: Merge branch 'prerelease-3.2.1' X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=9453fc761eb545fcb727824c94d012dbf3931951 Merge branch 'prerelease-3.2.1' Conflicts: bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe bin/wham/wham-mult_ifort_MPICH-GAB.exe source/cluster/unres/src/arcos.f source/cluster/wham/src-M/arcos.f source/cluster/wham/src/arcos.f source/wham/src-M/arcos.f source/wham/src/arcos.f source/xdrfpdb/src-M/arcos.f source/xdrfpdb/src/arcos.f --- 9453fc761eb545fcb727824c94d012dbf3931951 diff --cc CMakeLists.txt index 699a92a,2ee17e3..ce545e5 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@@ -7,7 -7,7 +7,7 @@@ project(UNRESPACK Fortran C set(UNRES_MAJOR 3) set(UNRES_MINOR 2) --set(UNRES_PATCH 1) ++set(UNRES_PATCH 2) set(UNRES_VERSION ${UNRES_MAJOR}.${UNRES_MINOR}.${UNRES_PATCH}) #====================================== @@@ -116,7 -116,7 +116,7 @@@ set(CMAKE_INSTALL_PREFIX "${CMAKE_SOURC # Set force field if (NOT UNRES_FF) -- set(UNRES_MD_FF "GAB" CACHE STRING "Choose the force field, options are: GAB E0LL2Y" ) ++ set(UNRES_MD_FF "E0LL2Y" CACHE STRING "Choose the force field, options are: GAB E0LL2Y" ) set_property(CACHE UNRES_MD_FF PROPERTY STRINGS "GAB" "E0LL2Y") endif (NOT UNRES_FF) diff --cc bin/cluster/cluster_unres_ifort.exe index 0000000,0000000..084b1cb new file mode 100755 Binary files differ diff --cc bin/cluster/cluster_wham-mult_ifort_MPI_4P.exe index 0000000,0000000..e562a7c new file mode 100755 Binary files differ diff --cc bin/cluster/cluster_wham-mult_ifort_MPI_E0LL2Y.exe index 0000000,0000000..5b03fc6 new file mode 100755 Binary files differ diff --cc bin/cluster/cluster_wham-mult_ifort_MPI_GAB.exe index 0000000,0000000..c689c2d new file mode 100755 Binary files differ diff --cc bin/cluster/cluster_wham_ifort_MPI_4P.exe index 0000000,0000000..ce2e038 new file mode 100755 Binary files differ diff --cc bin/cluster/cluster_wham_ifort_MPI_E0LL2Y.exe index 0000000,0000000..56879dc new file mode 100755 Binary files differ diff --cc bin/cluster/cluster_wham_ifort_MPI_GAB.exe index 0000000,0000000..353b354 new file mode 100755 Binary files differ diff --cc bin/unres/CSA/unresCSA_ifort_MPI_4P.exe index 0000000,0000000..bcf87b5 new file mode 100755 Binary files differ diff --cc bin/unres/CSA/unresCSA_ifort_MPI_E0LL2Y.exe index 0000000,0000000..671aa3c new file mode 100755 Binary files differ diff --cc bin/unres/CSA/unresCSA_ifort_MPI_GAB.exe index 0000000,0000000..dc845ac new file mode 100755 Binary files differ diff --cc bin/unres/MD/unresMD-mult_ifort_MPI_4P.exe index 0000000,0000000..818b31d new file mode 100755 Binary files differ diff --cc bin/unres/MD/unresMD-mult_ifort_MPI_E0LL2Y.exe index 0000000,0000000..08a0058 new file mode 100755 Binary files differ diff --cc bin/unres/MD/unresMD-mult_ifort_MPI_GAB.exe index 0000000,0000000..6743f73 new file mode 100755 Binary files differ diff --cc bin/unres/MD/unresMD_ifort_MPI_4P.exe index 0000000,0000000..abce46e new file mode 100755 Binary files differ diff --cc bin/unres/MD/unresMD_ifort_MPI_E0LL2Y.exe index 0000000,0000000..893050c new file mode 100755 Binary files differ diff --cc bin/unres/MD/unresMD_ifort_MPI_GAB.exe index 0000000,0000000..ed65c45 new file mode 100755 Binary files differ diff --cc bin/unres/MD/unres_E0LL2Y.csh index 386c7bc,386c7bc..e61924f --- a/bin/unres/MD/unres_E0LL2Y.csh +++ b/bin/unres/MD/unres_E0LL2Y.csh @@@ -4,7 -4,7 +4,7 @@@ setenv POT G setenv PREFIX 1DKZ-ber-MREMD setenv OUT1FILE NO #----------------------------------------------------------------------------- --setenv UNRES_BIN unres_ifort_MPICH_E0LL2Y.exe ++setenv UNRES_BIN unresMD_ifort_MPI_E0LL2Y.exe #----------------------------------------------------------------------------- setenv DD /users/adam/UNRES/PARAM setenv BONDPAR $DD/bond.parm diff --cc bin/unres/MINIM/unres_ifort_MIN_single_4P.exe index 0000000,5ddcc5d..abc8270 mode 000000,100755..100755 Binary files differ diff --cc bin/unres/MINIM/unres_ifort_MIN_single_E0LL2Y.exe index 0000000,0c0f61c..c06b2c8 mode 000000,100755..100755 Binary files differ diff --cc bin/unres/MINIM/unres_ifort_MIN_single_GAB.exe index 0000000,8fbedcf..e855661 mode 000000,100755..100755 Binary files differ diff --cc bin/wham/wham-mult_ifort_MPI_4P.exe index 0000000,0000000..3d34981 new file mode 100755 Binary files differ diff --cc bin/wham/wham-mult_ifort_MPI_E0LL2Y.exe index 0000000,0000000..beb6703 new file mode 100755 Binary files differ diff --cc bin/wham/wham-mult_ifort_MPI_GAB.exe index 0000000,0000000..07ef3f7 new file mode 100755 Binary files differ diff --cc bin/wham/wham_ifort_MPI_4P.exe index 0000000,0000000..afe88c3 new file mode 100755 Binary files differ diff --cc bin/wham/wham_ifort_MPI_E0LL2Y.exe index 0000000,0000000..591cae2 new file mode 100755 Binary files differ diff --cc bin/wham/wham_ifort_MPI_GAB.exe index 0000000,0000000..63be42c new file mode 100755 Binary files differ diff --cc bin/xdrfpdb/xdrf2ang index 58ac491,0000000..0c29174 mode 100755,000000..100755 Binary files differ diff --cc bin/xdrfpdb/xdrf2pdb index 3940a7a,8b2f50a..677aacd Binary files differ diff --cc bin/xdrfpdb/xdrf2pdb-m index 8b5ee23,cc1b0db..1311651 Binary files differ diff --cc bin/xdrfpdb/xdrf2pdb-m-mult index 034e970,e437918..7264403 Binary files differ diff --cc bin/xdrfpdb/xdrf2pdb-mult index b107eb2,3f1f130..5959882 Binary files differ diff --cc bin/xdrfpdb/xdrf2x index 083ffcb,0000000..d92eb34 mode 100755,000000..100755 Binary files differ