fixes to NARES MREMD + traceback flag for debug

diff --git a/source/cluster/CMakeLists.txt b/source/cluster/CMakeLists.txt
index 2c701e2..5241d56 100644 (file)
--- 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 (file)
--- 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 (file)
--- 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 (file)
--- 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 (file)
--- 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)