From 59ee3097c79b95b440ec246ae84b08555f75a832 Mon Sep 17 00:00:00 2001 From: =?utf8?q?=C5=81ukasz=20Golon?= Date: Wed, 30 Oct 2019 20:44:30 +0100 Subject: [PATCH] fixes to NARES MREMD + traceback flag for debug --- source/cluster/CMakeLists.txt | 2 +- source/unres/CMakeLists.txt | 2 +- source/unres/geometry.F90 | 5 +++++ source/wham/CMakeLists.txt | 2 +- source/wham/wham.F90 | 5 +---- 5 files changed, 9 insertions(+), 7 deletions(-) diff --git a/source/cluster/CMakeLists.txt b/source/cluster/CMakeLists.txt index 2c701e2..5241d56 100644 --- a/source/cluster/CMakeLists.txt +++ b/source/cluster/CMakeLists.txt @@ -46,7 +46,7 @@ set(UNRES_CLUSTER_WHAM_SRC0 #================================================ if (Fortran_COMPILER_NAME STREQUAL "ifort") set (CMAKE_Fortran_FLAGS_RELEASE " ") - set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g ") + set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g -traceback") set(FFLAGS0 "-CB -g -fpp -mcmodel=medium -shared-intel -ip " ) elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") set(FFLAGS0 "-std=legacy -mcmodel=medium " ) diff --git a/source/unres/CMakeLists.txt b/source/unres/CMakeLists.txt index 032dd7d..7006816 100644 --- a/source/unres/CMakeLists.txt +++ b/source/unres/CMakeLists.txt @@ -70,7 +70,7 @@ set(UNRES_MD_SRC3 #================================================ if (Fortran_COMPILER_NAME STREQUAL "ifort") set (CMAKE_Fortran_FLAGS_RELEASE " ") - set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g ") + set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g -traceback") # set(FFLAGS0 "-fpp -c -O3 -ip " ) set(FFLAGS0 "-O3 -ip -fpp -heap-arrays" ) # set(FFLAGS0 "-O0 -CB -CA -g" ) diff --git a/source/unres/geometry.F90 b/source/unres/geometry.F90 index 27b2d7d..1529119 100644 --- a/source/unres/geometry.F90 +++ b/source/unres/geometry.F90 @@ -1136,6 +1136,11 @@ fail=.true. return endif + if (nlobit.eq.0) then + al=ran_number(0.05d0,pi/6) + om=ran_number(-pi,pi) + return + endif tant=dtan(the-pipol) nlobit=nlob(it) allocate(z(3,nlobit)) diff --git a/source/wham/CMakeLists.txt b/source/wham/CMakeLists.txt index a8c8b50..803755a 100644 --- a/source/wham/CMakeLists.txt +++ b/source/wham/CMakeLists.txt @@ -51,7 +51,7 @@ set(UNRES_WHAM_SRC0 #================================================ if (Fortran_COMPILER_NAME STREQUAL "ifort") set (CMAKE_Fortran_FLAGS_RELEASE " -CB -g") - set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g ") + set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g -traceback") set(FFLAGS0 "-fpp -mcmodel=medium -shared-intel " ) elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") set(FFLAGS0 "-fpp -std=legacy -mcmodel=medium -g ") diff --git a/source/wham/wham.F90 b/source/wham/wham.F90 index def4ee1..2ad82cb 100644 --- a/source/wham/wham.F90 +++ b/source/wham/wham.F90 @@ -54,9 +54,6 @@ !#define WHAM_RUN ! call alloc_wham_arrays !write(iout,*) "after alloc wham" - write (*,"(A,/,A,/,A,/,A)") "Last Christmas", & - "I gave you my heart","But the very next day", & - "You gave it away" #ifdef MPI call MPI_Init( IERROR ) call MPI_Comm_rank( MPI_COMM_WORLD, me, IERROR ) @@ -132,8 +129,8 @@ !write(iout,*)"before proc_cont, define frag" call proc_cont call fragment_list - if (constr_dist.gt.0) call read_dist_constr endif + if (constr_dist.gt.0) call read_dist_constr write (iout,*) "Begin read_database" call flush(iout) call read_database(*10) -- 1.7.9.5