ss_dyn compiles with make and with cmake

diff --git a/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe b/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
deleted file mode 100755 (executable)
index 2a360a6..0000000
Binary files a/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe and /dev/null differ

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index b041904..94d735a 100644 (file)
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -78,6 +78,7 @@ set(UNRES_MD_SRC0
        timing.F
        thread.F 
        unres.F
+       ssMD.F
 )
 
 if(Fortran_COMPILER_NAME STREQUAL "ifort")

diff --git a/source/unres/src_MD/Makefile_MPICH_ifort b/source/unres/src_MD/Makefile_MPICH_ifort
index faf164c..53b787e 100644 (file)
--- a/source/unres/src_MD/Makefile_MPICH_ifort
+++ b/source/unres/src_MD/Makefile_MPICH_ifort
@@ -18,7 +18,8 @@ ARCH = LINUX
 PP = /lib/cpp -P
 
 
-all: unres
+all: no_option
+       @echo "give optin GAB or E0LL2Y"
 
 .SUFFIXES: .F
 .F.o:
@@ -41,6 +42,8 @@ object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
         surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \
         q_measure.o gnmr1.o test.o ssMD.o
 
+no_option:
+
 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
        -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
 GAB: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_GAB.exe

diff --git a/source/unres/src_MD/build.txt b/source/unres/src_MD/build.txt
new file mode 100644 (file)
index 0000000..a5eba7c
--- /dev/null
+++ b/source/unres/src_MD/build.txt
@@ -0,0 +1 @@
+cmake /users/czarek/UNRES/GIT/unres/ -DMPIF_LOCAL_DIR=/users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
\ No newline at end of file

diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f
index 809ac00..dbf6b85 100644 (file)
--- a/source/unres/src_MD/cinfo.f
+++ b/source/unres/src_MD/cinfo.f
@@ -1,10 +1,10 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 2 5 26
+C 3 1 2
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 2.5 build 26'
-      write(iout,*)'compiled Thu Sep 20 10:30:29 2012'
+      write(iout,*)'Version 3.1 build 2'
+      write(iout,*)'compiled Fri Sep 21 10:36:52 2012'
       write(iout,*)'compiled by czarek@piasek3'
       write(iout,*)'OS name:    Linux '
       write(iout,*)'OS release: 2.6.32-42-generic '