gfortran segmentation fault checkgrad cart

diff --git a/source/unres/src_MD/Makefile_MPICH_gfortran b/source/unres/src_MD/Makefile_MPICH_gfortran
index dd0ca5a..dfe9bcc 100644 (file)
--- a/source/unres/src_MD/Makefile_MPICH_gfortran
+++ b/source/unres/src_MD/Makefile_MPICH_gfortran
@@ -1,7 +1,9 @@
 ###################################################################
-INSTALL_DIR = /users/software/mpich2-1.0.7
+#INSTALL_DIR = /users/software/mpich2-1.0.7
+INSTALL_DIR = /users/local/mpich2-1.4.1p1_gnu
+
+FC= gfortran -g
 
-FC= gfortran
 
 OPT =  -O
 
@@ -11,7 +13,7 @@ FFLAGS2 = -c -O0 -I$(INSTALL_DIR)/include
 FFLAGS3 = -c -O -I$(INSTALL_DIR)/include
 FFLAGSE = -c -O3 -I$(INSTALL_DIR)/include
 
-LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpthread xdrf/libxdrf.a
+LIBS = -L$(INSTALL_DIR)/lib -lmpich -lmpl  xdrf/libxdrf.a 
 
 ARCH = LINUX
 PP = /lib/cpp -P

diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f
index 429d011..f73e66c 100644 (file)
--- a/source/unres/src_MD/cinfo.f
+++ b/source/unres/src_MD/cinfo.f
@@ -1,15 +1,15 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 3 2 164
+C 3 2 187
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 3.2 build 164'
-      write(iout,*)'compiled Tue Sep 15 14:50:23 2015'
-      write(iout,*)'compiled by adam@piasek4'
+      write(iout,*)'Version 3.2 build 187'
+      write(iout,*)'compiled Mon Feb 27 13:39:47 2017'
+      write(iout,*)'compiled by czarek@piasek4'
       write(iout,*)'OS name:    Linux '
-      write(iout,*)'OS release: 3.2.0-70-generic '
+      write(iout,*)'OS release: 3.2.0-111-generic '
       write(iout,*)'OS version:',
-     & ' #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 '
+     & ' #153-Ubuntu SMP Wed Sep 21 21:23:31 UTC 2016 '
       write(iout,*)'flags:'
       write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
       write(iout,*)'FC= ifort'

diff --git a/source/unres/src_MD/unres.F b/source/unres/src_MD/unres.F
index 722a3aa..b8dd5ec 100644 (file)
--- a/source/unres/src_MD/unres.F
+++ b/source/unres/src_MD/unres.F
@@ -698,7 +698,7 @@ c---------------------------------------------------------------------------
       include 'COMMON.MD'
       include 'COMMON.SBRIDGE'
       common /srutu/ icall
-      double precision energy(0:max_ene)
+      double precision energy(0:n_ene)
 c      do i=2,nres
 c        vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
 c        if (itype(i).ne.10) 
@@ -775,7 +775,7 @@ c---------------------------------------------------------------------------
       include 'DIMENSIONS'
       include 'COMMON.IOUNITS'
       include 'COMMON.CONTROL'
-      double precision energy(0:max_ene)
+      double precision energy(0:n_ene)
       logical debug /.false./
       call chainbuild
       call etotal(energy(0))