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Sophie

distrib > Fedora > 18 > i386 > by-pkgid > c31f0e50272e9f75d9621476549592dc > files > 6

cp2k-2.3-5.20130310svn12754.fc18.src.rpm

diff -up cp2k-2.3/arch/Linux-x86-64-gfortran.sopt.r cp2k-2.3/arch/Linux-x86-64-gfortran.sopt
--- cp2k-2.3/arch/Linux-x86-64-gfortran.sopt.r	2010-12-22 17:46:11.000000000 +0100
+++ cp2k-2.3/arch/Linux-x86-64-gfortran.sopt	2013-02-20 23:48:26.058052003 +0100
@@ -11,9 +11,10 @@ LD       = gfortran
 AR       = ar -r
 
 CPPFLAGS = 
-DFLAGS   = -D__GFORTRAN -D__FFTSG -D__FFTW3 
-FCFLAGS  = -O2 -ffast-math -funroll-loops -ftree-vectorize -march=native -ffree-form $(DFLAGS)
+DFLAGS   = -D__GFORTRAN -D__FFTSG -D__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=8 -D__LIBDERIV_MAX_AM1=6
+OPTFLAGS = -O2 -ffast-math -funroll-loops -ftree-vectorize -march=native
+FCFLAGS  = $(OPTFLAGS) -ffree-form -ffree-line-length-none $(DFLAGS)
 LDFLAGS  = $(FCFLAGS) 
-LIBS     = -llapack -lblas -lfftw3
+LIBS     = -llapack -lf77blas -latlas -lfftw3 -lint -lderiv
 
 OBJECTS_ARCHITECTURE = machine_gfortran.o
diff -up cp2k-2.3/makefiles/Makefile.r cp2k-2.3/makefiles/Makefile
--- cp2k-2.3/makefiles/Makefile.r	2012-08-21 13:35:17.000000000 +0200
+++ cp2k-2.3/makefiles/Makefile	2013-02-20 23:50:10.898183206 +0100
@@ -90,11 +90,11 @@ CLEAN_TARGETS = $(addsuffix /clean ,$(VE
 # lists the targets that are not files
 #
 .PHONY : _all libs _progr _lib build clean realclean distclean $(CLEAN_TARGETS)\
-         $(ALL_TARGETS) $(LIB_TARGETS) $(VERSION_TARGETS) fes dirs deptool\
+         $(ALL_TARGETS) $(LIB_TARGETS) $(VERSION_TARGETS) fes dirs\
          dbcsr_test dbcsr_perf mrproper
 
 ### Master rules ###
-build: dirs deptool
+build: dirs
 	+$(MAKE) -C $(SRCDIR) -f $(MAKEFILE) all.dep
 	+$(MAKE) -C $(SRCDIR)/lib -f $(MAKEFILE) lib.dep
 	+$(MAKE) -C $(SRCDIR)/dbcsr_lib -f $(MAKEFILE) dbcsr.dep
@@ -104,7 +104,7 @@ build: dirs deptool
 	+cp $(LIBMA_DEPENDENCIES) $(OBJDIR)/$(VERSION)/libc_ma.dep
 	+$(MAKE) -C $(OBJDIR)/$(VERSION) -f $(MAKEFILE) $(WHAT)
 
-fes: dirs deptool
+fes: dirs
 	+$(MAKE) -C $(TOOLSRC)/metadyn/  -f $(MAKEFILE) fes.dep
 	+$(MAKE) -C $(OBJDIR)/$(VERSION) -f $(MAKEFILE) HACKLIBDEP=yes VERSION=$(VERSION) $(FES) 
 
@@ -124,9 +124,6 @@ pretty: dirs
 	+$(MAKE) -C $(SRCDIR)/dbcsr_lib -f $(MAKEFILE) _pretty_lib3
 	+$(MAKE) -C $(SRCDIR)/arch_lib  -f $(MAKEFILE) _pretty_lib4
 
-deptool: dirs
-	+$(MAKE) LDFLAGS=$(MAKDEPF90_LDFLAGS) -C $(TOOLDIR) -f $(MAKEFILE) makedepf90
-
 libs:
 	+$(MAKE) -f $(MAKEFILE) VERSION=$(VERSION) WHAT=_lib build
 all:
@@ -145,7 +142,7 @@ dbcsr_perf:
 #
 # on a parallel build only one task should go a build the deptool
 #
-$(VERSION_TARGETS): dirs deptool
+$(VERSION_TARGETS): dirs
 	+$(MAKE) -f $(MAKEFILE) VERSION=$@ build
 
 $(CLEAN_TARGETS):
@@ -245,24 +242,24 @@ all.dep: $(OBJECTS:.o=.F) $(LIB1_OBJECTS
 ifeq ($(HACKDEP),yes)
 	echo $^ | awk '{for (i=1;i<=NF;i++) {obj=$$(i) ; sub(".F",".o",obj); if ($$(i)!=obj) print obj,":",$$(i) }}' > $(OBJDIR)/$(VERSION)/all.dep
 else
-	$(TOOLDIR)/makedepf90 $(MODSTRING)  -free $^ > $(OBJDIR)/$(VERSION)/all.dep || ( rm -f $(OBJDIR)/$(VERSION)/all.dep  ; exit 1 )
+	makedepf90 $(MODSTRING)  -free $^ > $(OBJDIR)/$(VERSION)/all.dep || ( rm -f $(OBJDIR)/$(VERSION)/all.dep  ; exit 1 )
 endif
 
 lib.dep: $(LIB1_OBJECTS:.o=.F)
-	$(TOOLDIR)/makedepf90 $(MODSTRING)  -free $^ > $(OBJDIR)/$(VERSION)/lib.dep || ( rm -f $(OBJDIR)/$(VERSION)/lib.dep ; exit 1 )
+	makedepf90 $(MODSTRING)  -free $^ > $(OBJDIR)/$(VERSION)/lib.dep || ( rm -f $(OBJDIR)/$(VERSION)/lib.dep ; exit 1 )
 
 fft.dep: $(LIB2_OBJECTS:.o=.F)
-	$(TOOLDIR)/makedepf90 $(MODSTRING)  -free $^ > $(OBJDIR)/$(VERSION)/fft.dep || ( rm -f $(OBJDIR)/$(VERSION)/fft.dep ; exit 1 )
+	makedepf90 $(MODSTRING)  -free $^ > $(OBJDIR)/$(VERSION)/fft.dep || ( rm -f $(OBJDIR)/$(VERSION)/fft.dep ; exit 1 )
 
 dbcsr.dep: $(LIB3_OBJECTS:.o=.F) $(LIB4_OBJECTS:.o=.F)
-	$(TOOLDIR)/makedepf90 $(MODSTRING)  -free $^ > $(OBJDIR)/$(VERSION)/dbcsr.dep || ( rm -f $(OBJDIR)/$(VERSION)/dbcsr.dep ; exit 1 )
+	makedepf90 $(MODSTRING)  -free $^ > $(OBJDIR)/$(VERSION)/dbcsr.dep || ( rm -f $(OBJDIR)/$(VERSION)/dbcsr.dep ; exit 1 )
 
 ma.dep: $(LIB4_OBJECTS:.o=.F) machine.F message_passing.F mathlib.F
-	$(TOOLDIR)/makedepf90 $(MODSTRING)  -free $^ > $(OBJDIR)/$(VERSION)/ma.dep || ( rm -f $(OBJDIR)/$(VERSION)/ma.dep ; exit 1 )
+	makedepf90 $(MODSTRING)  -free $^ > $(OBJDIR)/$(VERSION)/ma.dep || ( rm -f $(OBJDIR)/$(VERSION)/ma.dep ; exit 1 )
 
 # this is kind of a hack, fes depends on files in other directories, hence the -I and the -b.
 fes.dep: $(FESOBJS:.o=.F) 
-	$(TOOLDIR)/makedepf90 -I$(SRCDIR) -b. $(MODSTRING)  -free $^ > $(OBJDIR)/$(VERSION)/fes.dep || ( rm -f $(OBJDIR)/$(VERSION)/fes.dep  ; exit 1 )
+	makedepf90 -I$(SRCDIR) -b. $(MODSTRING)  -free $^ > $(OBJDIR)/$(VERSION)/fes.dep || ( rm -f $(OBJDIR)/$(VERSION)/fes.dep  ; exit 1 )
 
 #
 # and the rules doing the actual work
@@ -370,9 +367,6 @@ dbcsr_performance_driver.o: $(LIB3_ARCHI
 #
 # these are tools, but their integration in the build is ugly at least (e.g. see dependencies).
 #
-makedepf90:
-	-test -d $(TOOLDIR)/makedepf90-build || ( mkdir makedepf90-build ; cp $(TOOLSRC)/makedepf90/* makedepf90-build )
-	{ cd makedepf90-build ; ./configure --prefix=$(TOOLDIR) --bindir=$(TOOLDIR) ; $(MAKE) VERSION="2.8.8cp2k" ; $(MAKE) install ; }
 
 #
 # the rule how to generate the .o from the .F
diff -up cp2k-2.3/tools/do_regtest.r cp2k-2.3/tools/do_regtest
--- cp2k-2.3/tools/do_regtest.r	2012-08-21 10:25:41.000000000 +0200
+++ cp2k-2.3/tools/do_regtest	2013-02-20 23:48:26.059052004 +0100
@@ -103,8 +103,8 @@ leakcheck="NO"
 
 # *** how to execute an input file [ cp2k_prefix input cp2k_postfix ]
 # Leave empty for serial, uncomment for parallel
-cp2k_run_prefix="mpiexec -np 2"
-#cp2k_run_prefix=""
+#cp2k_run_prefix="mpiexec -np 2"
+cp2k_run_prefix=""
 cp2k_run_postfix=
 #cp2k_prefix="( ulimit -t 300; ${dir_base}/${cp2k_dir}/exe/${dir_triplet}/cp2k.${cp2k_version}"
 #cp2k_postfix=" )"
@@ -353,9 +353,6 @@ if [[ ${quick} != "quick" ]]; then
    else
       echo "make realclean VERSION=${cp2k_version} went fine"
    fi
-else
-  echo "quick testing, no realclean"
-fi 
 
 # *** from here failures are likely to be bugs in cp2k
 echo "-------------------------compiling cp2k-----------------------------------"
@@ -372,6 +369,10 @@ else
 compile_warnings=`grep "Warning:" out | wc | tail -1 |  ${awk} '{print $1}'`
 echo "make VERSION=${cp2k_version} went fine (${compile_warnings} warnings)"
 fi
+
+else
+  echo "quick testing, no realclean"
+fi 
 echo "-------------------------regtesting cp2k----------------------------------"
 
 ###################################################################################
@@ -519,6 +520,7 @@ do
      input_file=`grep -v "#" TEST_FILES | ${awk} -v itest=$itest '{c=c+1;if (c==itest) print $1}'`
      # just one test right now, but this should generalize
      test_types=`grep -v "#" TEST_FILES | ${awk} -v itest=$itest '{c=c+1;if (c==itest) print $2}'`
+     echo "Running ${input_file}"
      output_file=${dir_out}/${dir}/${input_file}.out
      output_last=${dir_last}/${dir}/${input_file}.out
      ( ulimit -t ${job_max_time} -v 2000000 ; ${cp2k_prefix} ${input_file} ${cp2k_postfix} &> ${output_file} )

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