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################### Makefile for Path ############ |
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# (C) PFL 2008 |
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################################################# |
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# Change the value of Machine before compiling |
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# You might also have to edit the location of |
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# some libraries (like mkl for ifort) |
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|
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Machine=arqg |
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|
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########################################### |
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# # |
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########### Main supported compilers ## |
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# # |
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########################################### |
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ifeq ($(Machine),ifort) |
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# Flags for arq Ifort |
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COMP=ifort |
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#F90=${COMP} -g -check bounds -check format -check uninit -traceback
|
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F90=${COMP} -g -traceback
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F77=${F90}
|
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#F90=${COMP}
|
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LIBMATH= -L/opt/intel/Compiler/11.1/064/mkl/lib/64 \ |
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-Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential \ |
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-lmkl_core -Wl,--end-group |
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LINK=${COMP} -lguide -lpthread -L/usr/lib/
|
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FreeF=-FR |
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endif |
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|
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|
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ifeq ($(Machine),g95) |
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# Flags for g95 |
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COMP=g95 -g -Wall -fbounds-check |
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#COMP=g95 -fbounds-check -g -ftrace=full -ftrace=frame -save-temps |
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F90=${COMP}
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F77=${COMP}
|
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LIBMATH= -llapack -lblas |
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LINK=${COMP} -L/usr/lib/
|
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FreeF=-ffree-form |
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endif |
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|
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ifeq ($(Machine),gfortran) |
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# Flags for gfortran |
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COMP=gfortran -pedantic -std=gnu |
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#COMP=g95 -fbounds-check -g -ftrace=full -ftrace=frame -save-temps |
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F90=${COMP}
|
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F77=${COMP}
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LIBMATH= -llapack -lblas |
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LINK=${COMP} -L/usr/lib/
|
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FreeF=-ffree-form |
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endif |
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|
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|
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ifeq ($(Machine),pgf) |
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# Flags for PGF |
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COMP=pgf90 |
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FLAGS= -mp -fast -Kieee -fastsse -tpp7 -Mipa=fast |
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F90=$(COMP) -c $(FLAGS) |
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LIBMATH= -llapack -lblas |
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LINK=${COMP} $(FLAGS) -L/usr/local/pgi/linux86/6.2/lib -lpthread
|
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FreeF=-Mfree |
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endif |
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|
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ifeq ($(Machine),pathscale) |
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# Flags for PathScale |
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COMP=/softs/pathscale/bin/pathf90 |
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F90=${COMP}
|
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LIBMATH= -llapack -lblas |
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LINK=${COMP} -L/usr/lib/
|
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FreeF=-FR |
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endif |
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|
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ifeq ($(Machine),xlf) |
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# Flags for Xlf |
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COMP=xlf |
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F90=${COMP}
|
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LIBMATH= -llapack -lblas |
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LINK=${COMP} -L/usr/lib/
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FreeF=-qfree |
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endif |
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|
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############################################ |
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# |
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# national center |
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# |
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############################################ |
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# |
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#### IDRIS |
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# |
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ifeq ($(Machine),vargas) |
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# Flags for Xlf |
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COMP=xlf |
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F90=${COMP}
|
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F77=${COMP}
|
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LINK=${COMP} -L/usr/lib/
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FreeF=-qfree |
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endif |
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|
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ifeq ($(Machine),idris) |
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# Flags for Xlf |
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COMP=xlf |
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F90=${COMP}
|
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F77=${COMP}
|
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LINK=${COMP} -L/usr/lib/
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FreeF=-qfree |
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endif |
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# |
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#### CINES |
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# |
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|
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ifeq ($(Machine),jade) |
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# Flags for Ifort |
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COMP=ifort |
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F90=${COMP}
|
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F77=${COMP}
|
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LIBMATH= -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential \ |
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-lmkl_core -Wl,--end-group |
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LINK=${COMP} -lguide -lpthread
|
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FreeF=-FR |
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endif |
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|
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ifeq ($(Machine),zeus) |
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# Flags for Xlf |
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COMP=xlf |
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F90=${COMP}
|
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F77=${COMP}
|
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LINK=${COMP} -L/usr/lib/
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FreeF=-qfree |
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endif |
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|
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|
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############################################ |
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# |
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# local machines at the ENS Lyon |
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# |
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############################################ |
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|
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ifeq ($(Machine),arq) |
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# Flags for arq Ifort |
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COMP=ifort |
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F90=${COMP} -g -check all -traceback
|
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F77=${F90}
|
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#F90=${COMP}
|
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LINK=${COMP} -lguide -lpthread
|
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FreeF=-FR |
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endif |
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|
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|
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|
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ifeq ($(Machine),arqP) |
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# Flags for arq Ifort |
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COMP=ifort |
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#F90=${COMP} -g -check bounds -check format -check uninit -traceback
|
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F90=${COMP} -g -check all -traceback
|
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F77=${F90}
|
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#F90=${COMP}
|
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LIBMATH= -L/opt/intel/Compiler/11.1/064/mkl/lib/64 \ |
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-Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential \ |
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-lmkl_core -Wl,--end-group |
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LINK=${COMP} -lguide -lpthread -L/usr/lib/
|
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FreeF=-FR |
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endif |
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|
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ifeq ($(Machine),arqg) |
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# Flags for arq GFortran |
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COMP=gfortran -g -fbacktrace -fbounds-check -Wall -Wextra |
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F90=${COMP}
|
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F77=${F90}
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#F90=${COMP}
|
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F90=${COMP}
|
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LIBMATH= -llapack -lblas |
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LINK=${COMP} -L/usr/lib/
|
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FreeF=-ffree-form |
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endif |
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|
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ifeq ($(Machine),psmn) |
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# Flags for PSMN PathScale |
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COMP=/softs/pathscale/bin/pathf90 |
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F90=${COMP}
|
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LINK=${COMP} -L/usr/lib/
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FreeF=-FR |
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endif |
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|
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ifeq ($(Machine),psmnI) |
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# Flags for PSMN Ifort v12 |
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COMP=ifort |
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F90=${COMP} -g -check all -traceback
|
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F77=${F90}
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#F90=${COMP}
|
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LIBMATH= -L/softs/intel/v12.0.084/mkl/lib/intel64 \ |
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-L/softs/intel/v12.0.084/lib/intel64 -L/usr/lib \ |
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-Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential \ |
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-lmkl_core -Wl,--end-group |
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LINK=${COMP}
|
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FreeF=-FR |
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endif |
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|
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|
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ifeq ($(Machine),psmnI11) |
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# Flags for PSMN Ifort v11 |
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COMP=ifort |
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F90=${COMP} -g -check all -traceback
|
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F77=${F90}
|
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#F90=${COMP}
|
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LIBMATH= -L/softs/intel/v11.1.069/mkl/lib/em64t \ |
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-Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential \ |
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-lmkl_core -Wl,--end-group |
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LINK=${COMP} -lguide -lpthread -L/usr/lib/
|
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FreeF=-FR |
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endif |
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|
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############################################################### |
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# |
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# Help Makefile |
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# voir: http://gl.developpez.com/tutoriel/outil/makefile/ |
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# |
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############################################################### |
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# $@ Le nom de la cible |
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# $< Le nom de la première dépendance |
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# $^ La liste des dépendances |
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# $? La liste des dépendances plus récentes que la cible |
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# $* Le nom du fichier sans suffixe |
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|
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SRC= Path.f90 \ |
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PathCreate.f90 \ |
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Read_geom.f90 \ |
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ReadGeom_cart.f90 \ |
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ReadGeom_vasp.f90 \ |
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ReadGeom_turbomole.f90 \ |
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ReadGeom_siesta.f90 \ |
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ReadInput.f90 \ |
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ReadInput_gaussian.f90 \ |
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ReadInput_vasp.f90 \ |
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ReadInput_mopac.f90 \ |
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ReadInput_siesta.f90 \ |
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ReadAnaList.f90 \ |
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PrintAnaList.f90 \ |
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AnaPath.f90 \ |
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AnalyzeGeom.f90 \ |
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Calc_zmat.f90 \ |
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Calc_zmat_frag.f90 \ |
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Calc_zmat_constr_frag.f90 \ |
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Decomp_frag.f90 \ |
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Calc_mixed_frag.f90 \ |
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Calc_baker.f90 \ |
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Calc_Xprim.f90 \ |
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Calc_baker_allGeomF.f90 \ |
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ConvertZmat_cart.f90 \ |
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ConvertBakerInternal_cart.f90 \ |
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ConvertZmat_cart_3.f90 \ |
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Die.f90 \ |
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Warning.f90 \ |
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WriteList.f90 \ |
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SearchInput.f90 \ |
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CleanString.f90 \ |
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InString.f90 \ |
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NoComment.f90 \ |
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NoString.f90 \ |
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Egrad.f90 \ |
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EgradPath.f90 \ |
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egrad_gaussian.f90 \ |
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egrad_mopac.f90 \ |
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egrad_siesta.f90 \ |
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egrad_ext.f90 \ |
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egrad_test.f90 \ |
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egrad_test_2D.f90 \ |
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egrad_vasp.f90 \ |
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egrad_turbomole.f90 \ |
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egrad_chamfre.f90 \ |
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egrad_LEPS.f90 \ |
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CalcHess.f90 \ |
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Hupdate_all.f90 \ |
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Hupdate_MS.f90 \ |
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Hupdate_Bofill.f90 \ |
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Hinvup_BFGS.f90 \ |
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Hinvup_DFP.f90 \ |
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CalcTangent.f90 \ |
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Step_RFO_all.f90 \ |
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Step_GEDIIS.f90 \ |
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Step_GEDIIS_All.f90 \ |
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Energy_GEDIIS.f90 \ |
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Step_DIIS_all.f90 \ |
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Extrapol_int.f90 \ |
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Extrapol_baker.f90 \ |
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Extrapol_mixed.f90 \ |
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Extrapol_cart.f90 \ |
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IntCoord_der.f90 \ |
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Step_DIIS.f90 \ |
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Step_GDIIS_Simple_Err.f90 \ |
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minv.f90 \ |
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Space.f90 \ |
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Space_GEDIIS.f90 \ |
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Space_GEDIIS_all.f90 \ |
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Space_all.f90 \ |
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freemv.f90 \ |
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Mat_util.f90 \ |
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refsor.f90 \ |
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Ginvse.f90 |
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|
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SRC0= ConvertNumAt.f90 \ |
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CheckPeriodicBound.f90 \ |
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Check_step.f90 \ |
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TestCart.f90 \ |
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Opt_Geom.f90 \ |
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PrintGeom.f90 \ |
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PrintGeomVasp.f90 \ |
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test_zmat.f90 \ |
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Annul.f90 \ |
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addligne.f90 \ |
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Splin1D.f90 \ |
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bib_oper.f90 \ |
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VectorPer.f90 \ |
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ZmatBuild.f90 \ |
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CalcCnct.f90 \ |
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ConvXyzZmat.f90 \ |
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ConvXyzMixed.f90 \ |
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Add2indzmat.f90 \ |
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CalcRmsd.f90\ |
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AlignPartial.f90 \ |
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Rotation_matrix.f90 \ |
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valid.f90 \ |
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upcase.f90\ |
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CalcBMat_int.f90 \ |
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CalcBMat_mixed.f90 \ |
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ConvGrad_Cart2Int.f90 \ |
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Int2cart.f90 \ |
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Mixed2cart.f90 \ |
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Write_path.f90 \ |
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Write_vasp.f90 \ |
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Std_ori.f90 \ |
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Tensor.f90 \ |
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cmshft.f90 \ |
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sinangle.f90 \ |
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Header.f90 \ |
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gaussj.f90 \ |
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Expand.f90 |
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|
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MAIN= $(SRC:.f90=.o) |
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TOOLS= $(SRC0:.f90=.o) |
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|
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MOD = VarTypes.mod \ |
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Path_module.mod \ |
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Io_module.mod \ |
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m_mrgrnk.mod |
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|
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MODo = $(MOD:.mod=.o) |
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MODSRC = $(MOD:.mod=.f90) |
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|
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OBJ = ${MAIN} ${TOOLS}
|
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|
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EXAMPLES = Path.valid parameter.dat |
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|
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|
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############################################################### |
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# |
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# For now, we also give Lapack and Blas source files in case |
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# the libraries are not found by the user |
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# |
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############################################################### |
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SRCLAPACKD=$(wildcard ./lapack/double/*.f ) |
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SRCLAPACKU=$(wildcard ./lapack/util/*.f ) |
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SRCBLAS=$(wildcard ./blas/*.f ) |
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|
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OBJLAPACK=$(SRCLAPACKD:.f=.o) \ |
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$(SRCLAPACKU:.f=.o) |
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|
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OBJBLAS=$(SRCBLAS:.f=.o) |
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|
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all: path utils |
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|
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install: |
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mkdir -p ${PWD}/../exe
|
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ln -s ${PWD}/Path.exe ../exe/.
|
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ln -s ${PWD}/../utils/xyz2scan ../exe/.
|
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ln -s ${PWD}/../utils/xyz2path ../exe/.
|
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|
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path: ${MODo} ${OBJ}
|
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${LINK} -o Path.exe ${OBJ} ${MODo} ${LIBMATH}
|
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@echo "" |
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@echo "Path.exe has been created." |
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|
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path_noL: ${MODo} ${OBJ} lapack blas
|
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${LINK} -o Path.exe ${OBJ} ${MODo} ./lapack/lapack.a ./blas/blas.a
|
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@echo "" |
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@echo "Path.exe has been created." |
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|
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util: utils |
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utils: xyz2scan xyz2path |
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@echo "" |
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@echo "Utilities have been created." |
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@echo "Make sure that they are in your PATH environment" |
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|
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xyz2scan: ../utils/Xyz2Scan.f90 |
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${F90} -o ../utils/xyz2scan ../utils/Xyz2Scan.f90
|
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|
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xyz2path: ../utils/Xyz2Path.f90 ../utils/Xyz2Path.param |
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${F90} -o ../utils/xyz2path ../utils/Xyz2Path.f90
|
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|
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tgz: ${SRC0} ${SRC} Makefile ${EXAMPLES} ${MODSRC} ${SRCLAPACKD} ${SRCLAPACKU} ${SRCBLAS}
|
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tar -cvf OpenPath_${Version}.tar ${SRC0} ${SRC} Makefile ${EXAMPLES} ${MODSRC}
|
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gzip OpenPath_${Version}.tar
|
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mv OpenPath_${Version}.tar.gz OpenPath_${Version}.tgz
|
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@echo "OpenPath_${Version}.tgz has been created."
|
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|
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lapack: ${OBJLAPACK}
|
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ar rcs ./lapack/lapack.a ${OBJLAPACK}
|
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|
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blas: ${OBJBLAS}
|
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ar rcs ./blas/blas.a ${OBJBLAS}
|
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|
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clean: |
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rm -f *~ "#"* *.s ${OBJ} *.mod ${MODo} ${OBJLAPACK} ${OBJBLAS}
|
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|
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veryclean: clean |
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rm -f Path.exe ./lapack/lapack.a ./blas/blas.a ../utils/xyz2scan ../utils/xyz2path |
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|
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%.o : %.mod |
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|
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%.o: %.f90 ${MOD}
|
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${F90} -c $*.f90
|
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|
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%.o: %.f |
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${F90} -o $@ -c $<
|
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|
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%.exe: %.f90 |
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${F90} -o $*.exe $*.f90
|
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chmod u+x $*.exe |
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|
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%.mod: %.f90 |
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${F90} -c $*.f90
|