From: Adam Liwo Date: Mon, 18 Jun 2012 13:58:32 +0000 (-0400) Subject: Merge branch 'adam' into devel X-Git-Tag: v.3.2~80^2~11 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=951f0fe4ce7a66542c398754524d8ae3d9b5dc5a;hp=75b3ea58d504a01718b1cf658c0bbf81bbd36445;p=unres.git Merge branch 'adam' into devel Merging adam with devel Conflicts: source/unres/src_CSA/readrtns_csa.F --- diff --git a/CMakeLists.txt b/CMakeLists.txt new file mode 100644 index 0000000..631ddb6 --- /dev/null +++ b/CMakeLists.txt @@ -0,0 +1,30 @@ +# +# CMake project file for UNRES +# +cmake_minimum_required(VERSION 2.8) + +project(unrespack C Fortran) +set(UNRES_MAJOR 3) +set(UNRES_MINOR 1) +set(UNRES_PATCH 0) +set(UNRES_VERSION ${SIMPLE_MAJOR}.${SIMPLE_MINOR}.${SIMPLE_PATCH}) + +enable_language (Fortran) + +# make sure that the default is a RELEASE +if (NOT CMAKE_BUILD_TYPE) + set (CMAKE_BUILD_TYPE RELEASE CACHE STRING + "Choose the type of build, options are: None Debug Release." + FORCE) +endif (NOT CMAKE_BUILD_TYPE) + + +# Set the force field +if (NOT UNRES_FF) + set(UNRES_FF "GAB" "E0LL2Y" CACHE STRING "Choose the force field, options are: GAB E0LL2Y " ) + #message ( "Please set the Force field (UNRES_FF) to : GAB, 0ELE" ) +endif (NOT UNRES_FF) + +add_subdirectory(source) + + diff --git a/Changelog b/Changelog new file mode 100644 index 0000000..190290a --- /dev/null +++ b/Changelog @@ -0,0 +1,3 @@ +3/4/2012: hotfixes and examples added + +4/4/2012: unres_MD source code tidied and uniform Makefiles for the 1GAB/4P and 1E0L_1L2Y force field created for gfortran (single-processor version) and ifort (single-processor and MPICH version) compilers. diff --git a/bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe b/bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe index 59d3545..50cc426 100755 Binary files a/bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe and b/bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe differ diff --git a/bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe~adam b/bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe~adam new file mode 100755 index 0000000..59d3545 Binary files /dev/null and b/bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.exe~adam differ diff --git a/bin/unres/CSA/unres_ifort_csa_mpich-1.2.7p1.exe b/bin/unres/CSA/unres_ifort_csa_mpich-1.2.7p1.exe deleted file mode 100755 index abdc61b..0000000 Binary files a/bin/unres/CSA/unres_ifort_csa_mpich-1.2.7p1.exe and /dev/null differ diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt new file mode 100644 index 0000000..63e5054 --- /dev/null +++ b/source/CMakeLists.txt @@ -0,0 +1,5 @@ +# +# CMake project file for UNRES +# + +add_subdirectory(unres) diff --git a/source/unres/CMakeLists.txt b/source/unres/CMakeLists.txt new file mode 100644 index 0000000..41e1c5a --- /dev/null +++ b/source/unres/CMakeLists.txt @@ -0,0 +1,5 @@ +# +# CMake project file for UNRES +# + +add_subdirectory(src_MD) diff --git a/source/unres/src_CSA/readrtns_csa.F b/source/unres/src_CSA/readrtns_csa.F index a070596..6e222d4 100644 --- a/source/unres/src_CSA/readrtns_csa.F +++ b/source/unres/src_CSA/readrtns_csa.F @@ -577,8 +577,13 @@ C Juyong:READ read_info C READ fragment information!! C both routines should be in dfa.F file!! +<<<<<<< HEAD + if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0 .and. + & wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then +======= if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0 & .and. wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then +>>>>>>> adam call init_dfa_vars print*, 'init_dfa_vars finished!' call read_dfa_info diff --git a/source/unres/src_CSA/unres_csa.F b/source/unres/src_CSA/unres_csa.F index 00f9e19..ce55133 100644 --- a/source/unres/src_CSA/unres_csa.F +++ b/source/unres/src_CSA/unres_csa.F @@ -443,7 +443,8 @@ c print *,'result received from worker ',man,' sending now' iconf=ind(2) write (iout,*) write (iout,*) - write (iout,*) 'Conformation #',iconf,ind(5) + write (iout,*) 'Conformation #',iconf," sumsl return code ", + & ind(5) etot=energy(0) call enerprint(energy(0)) @@ -461,14 +462,14 @@ c print *,'result received from worker ',man,' sending now' imm=imm-1 if (read_cart) then - read (intin,'(e15.10,e15.5)',end=1101,err=1101) time,ene + read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene call read_x(intin,*11) c Broadcast the order to compute internal coordinates to the slaves. if (nfgtasks.gt.1) & call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR) call int_from_cart1(.false.) else - read (intin,'(i5)',end=1101,err=1101) iconf + read (intin,'(i5)',end=11,err=11) iconf call read_angles(intin,*11) call geom_to_var(nvar,varia) call chainbuild @@ -512,7 +513,8 @@ c Broadcast the order to compute internal coordinates to the slaves. iconf=ind(2) write (iout,*) write (iout,*) - write (iout,*) 'Conformation #',iconf,ind(5) + write (iout,*) 'Conformation #',iconf," sumsl return code ", + & ind(5) etot=energy(0) call enerprint(energy(0)) diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt new file mode 100644 index 0000000..147ca4c --- /dev/null +++ b/source/unres/src_MD/CMakeLists.txt @@ -0,0 +1,49 @@ +# +# CMake project file for UNRES +# + +enable_language (Fortran) + +# Set sources +set(UNRES_MD_SRC0 unres.F arcos.f cartprint.f chainbuild.F convert.f + initialize_p.F matmult.f readrtns.F parmread.F gen_rand_conf.F + printmat.f map.f pinorm.f randgens.f rescode.f intcor.f timing.F + misc.f intlocal.f cartder.F checkder_p.F econstr_local.F + minimize_p.F sumsld.f cored.f rmdd.f geomout.F readpdb.F regularize.F + thread.F fitsq.f mcm.F mc.F bond_move.f refsys.f check_sc_distr.f + check_bond.f contact.f djacob.f eigen.f blas.f add.f entmcm.F + minim_mcmf.F MP.F compare_s1.F prng_32.F banach.f rmsd.F elecont.f dihed_cons.F sc_move.F + local_move.f intcartderiv.F lagrangian_lesyng.F stochfric.F kinetic_lesyng.f MD_A-MTS.F moments.f + int_to_cart.f surfatom.f sort.f muca_md.f MREMD.F rattle.F gauss.f energy_split-sep.F + q_measure.F gnmr1.f test.F ) + + +set(UNRES_MD_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F ) + + +# Set compiler flags for different sourcefiles +set(FFLAGS0 -c -O3 -ip -w ) +set(FFLAGS1 -c -w -g -d2 -CA -CB ) +set(FFLAGS2 -c -w -g -00 ) +set(FFLAGS3 -c -w -O3 -ipo -ipo_obj -opt_report ) + +set_property(SOURCE ${UNRES_MD_SRC0} PROPERTY CMAKE_Fortran_FLAGS ${FFLAGS0} ) +set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} ) +set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} ) +set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY CMAKE_Fortran_FLAGS ${FFLAGS3} ) + +# Compile code + +if(UNRES_FF STREQUAL "GAB") + + set(CPPFLAGS -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANGO -DCRYST_BOND + -DCRYST_THETA -DCRYST_SC ) + +else(UNRES_FF strequal "E0LL2Y") + + set(CPPFLAGS -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DSPLITELE -DLANG0 ) + +endif() + + +add_executable(unres ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} )