timlim function ovrtim only on master and MPI_Bcast

diff --git a/source/unres/src_MD-M/MREMD.F b/source/unres/src_MD-M/MREMD.F
index b3db8ab..7a70f1d 100644 (file)
--- a/source/unres/src_MD-M/MREMD.F
+++ b/source/unres/src_MD-M/MREMD.F
@@ -700,7 +700,8 @@ c Update the time safety limiy
             safety=time001-time00+600
             write (iout,*) "****** SAFETY increased to",safety," s"
           endif
-          if (ovrtim()) end_of_run=.true.
+          if (ovrtim() .and. me.eq.king) end_of_run=.true.
+          call MPI_Bcast(end_of_run,1,MPI_LOGICAL,king,CG_COMM,IERR)
         endif
         if(synflag.and..not.end_of_run) then
            time02=MPI_WTIME()

diff --git a/source/unres/src_MD-M/cinfo.f b/source/unres/src_MD-M/cinfo.f
index 00072c6..1dab523 100644 (file)
--- a/source/unres/src_MD-M/cinfo.f
+++ b/source/unres/src_MD-M/cinfo.f
@@ -1,10 +1,10 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 0 40376 2
+C 0 40376 3
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 0.40376 build 2'
-      write(iout,*)'compiled Fri Oct 23 13:49:07 2015'
+      write(iout,*)'Version 0.40376 build 3'
+      write(iout,*)'compiled Sun Nov 22 11:49:56 2015'
       write(iout,*)'compiled by czarek@piasek4'
       write(iout,*)'OS name:    Linux '
       write(iout,*)'OS release: 3.2.0-91-generic '

diff --git a/source/unres/src_MD/MREMD.F b/source/unres/src_MD/MREMD.F
index 4aad494..1951bca 100644 (file)
--- a/source/unres/src_MD/MREMD.F
+++ b/source/unres/src_MD/MREMD.F
@@ -720,7 +720,8 @@ c Update the time safety limiy
              if (me.eq.king .or. .not. out1file)
      &       write (iout,*) "****** SAFETY increased to",safety," s"
           endif
-          if (ovrtim()) end_of_run=.true.
+          if (ovrtim() .and. me.eq.king) end_of_run=.true.
+          call MPI_Bcast(end_of_run,1,MPI_LOGICAL,king,CG_COMM,IERR)
         endif
         if(synflag.and..not.end_of_run) then
            time02=MPI_WTIME()

diff --git a/source/unres/src_MD/Makefile_MPICH_ifort b/source/unres/src_MD/Makefile_MPICH_ifort
index a3de06b..509b0cb 100644 (file)
--- a/source/unres/src_MD/Makefile_MPICH_ifort
+++ b/source/unres/src_MD/Makefile_MPICH_ifort
@@ -1,6 +1,6 @@
 ###################################################################
-INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
-#INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel
+#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel
 
 
 FC= ifort
@@ -15,8 +15,8 @@ FFLAGSE = -c  -O3 -ipo  -opt_report -I$(INSTALL_DIR)/include
 #FFLAGSE = ${FFLAGS1}
 
 # -lmpl necessary in mpich
-#LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -lmpl -CB
-LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -CB
+LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -lmpl 
+#LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -CB
 
 ARCH = LINUX
 PP = /lib/cpp -P