1# This Makefile is meant for use after 2# module load gsl/2.2.1+gcc-6.1 3# module load gcc/6.1 4# It also requires LAPACK 5# Module names refer to those on any of RCC's clusters at UChicago. 6 7# This makefile does NOT include GROMACS reading or MKL (sparse matrix) 8# It uses the gcc/g++ compiler (v4.9+) for C++11 support 9 10# 1) Try this first (as it is the easiest) 11NO_GRO_LIBS = -lgsl -lgslcblas 12 13# 2) If it does not find your libraries automatically, you can specify them manually 14# # A) Set the GSL_LIB to the location of your GSL library's lib directory (must be V2+) 15GSL_LIB = /software/gsl-2.2.1-el6-x86_64+gcc-6.1/lib 16# # B) Set the LAPACK_DIR to the location of your LAPACK library base directory 17LAPACK_LIB = $(HOME)/local/lapack-3.7.0 18# # C) Uncomment this next line and then run again (after cleaning up any object files) 19#NO_GRO_LIBS = -L$(GSL_LIB) -L$(LAPACK_LIB) -lgsl -lgslcblas -llapack -lm 20 21OPT = -O2 22NO_GRO_LDFLAGS = $(OPT) 23NO_GRO_CFLAGS = $(OPT) 24DIMENSION = 3 25CC = g++ 26 27COMMON_SOURCE = control_input.h fm_output.h force_computation.h geometry.h interaction_hashing.h interaction_model.h matrix.h splines.h topology.h trajectory_input.h misc.h mscg.h 28NO_GRO_COMMON_OBJECTS = control_input.o fm_output.o force_computation.o geometry.o interaction_hashing.o interaction_model.o matrix.o splines.o topology.o trajectory_input_no_gro.o misc.o 29 30# Target executables 31# The library for LAMMPS is lib_mscg.a 32libmscg.a: mscg.o $(NO_GRO_COMMON_OBJECTS) 33 ar rvs libmscg.a *.o 34 35newfm_no_gro.x: newfm.o $(NO_GRO_COMMON_OBJECTS) 36 $(CC) $(NO_GRO_LDFLAGS) -o $@ newfm.o $(NO_GRO_COMMON_OBJECTS) -D"_exclude_gromacs=1" $(NO_GRO_LIBS) 37 38combinefm_no_gro.x: combinefm.o batch_fm_combination.o $(NO_GRO_COMMON_OBJECTS) 39 $(CC) $(NO_GRO_LDFLAGS) -o $@ combinefm.o batch_fm_combination.o $(NO_GRO_COMMON_OBJECTS) -D"_exclude_gromacs=1" $(NO_GRO_LIBS) 40 41rangefinder_no_gro.x: rangefinder.o range_finding.o $(NO_GRO_COMMON_OBJECTS) 42 $(CC) $(NO_GRO_LDFLAGS) -o $@ rangefinder.o range_finding.o $(NO_GRO_COMMON_OBJECTS) -D"_exclude_gromacs=1" $(NO_GRO_LIBS) 43 44# Target objects 45 46mscg.o: mscg.cpp $(COMMON_SOURCE) range_finding.o 47 $(CC) $(NO_GRO_CFLAGS) -c mscg.cpp -o mscg.o $(NO_GRO_LIBS) 48 49newfm.o: newfm.cpp $(COMMON_SOURCE) 50 $(CC) $(NO_GRO_CFLAGS) -c newfm.cpp 51 52combinefm.o: combinefm.cpp batch_fm_combination.h $(COMMON_SOURCE) 53 $(CC) $(NO_GRO_CFLAGS) -c combinefm.cpp 54 55rangefinder.o: rangefinder.cpp range_finding.h $(COMMON_SOURCE) 56 $(CC) $(NO_GRO_CFLAGS) -c rangefinder.cpp 57 58scalarfm.o: scalarfm.cpp $(COMMON_SOURCE) 59 $(CC) $(NO_GRO_CFLAGS) -c scalarfm.cpp 60 61batch_fm_combination.o: batch_fm_combination.cpp batch_fm_combination.h external_matrix_routines.h misc.h 62 $(CC) $(NO_GRO_CFLAGS) -c batch_fm_combination.cpp 63 64control_input.o: control_input.cpp control_input.h misc.h 65 $(CC) $(NO_GRO_CFLAGS) -c control_input.cpp 66 67geometry.o: geometry.cpp geometry.h 68 $(CC) $(NO_GRO_CFLAGS) -c geometry.cpp -DDIMENSION=$(DIMENSION) 69 70fm_output.o: fm_output.cpp fm_output.h force_computation.h misc.h 71 $(CC) $(NO_GRO_CFLAGS) -c fm_output.cpp 72 73force_computation.o: force_computation.cpp force_computation.h interaction_model.h matrix.h trajectory_input.h misc.h 74 $(CC) $(NO_GRO_CFLAGS) -c force_computation.cpp -DDIMENSION=$(DIMENSION) 75 76interaction_hashing.o: interaction_hashing.cpp interaction_hashing.h 77 $(CC) $(NO_GRO_CFLAGS) -c interaction_hashing.cpp 78 79interaction_model.o: interaction_model.cpp interaction_model.h control_input.h interaction_hashing.h topology.h misc.h 80 $(CC) $(NO_GRO_CFLAGS) -c interaction_model.cpp -DDIMENSION=$(DIMENSION) 81 82matrix.o: matrix.cpp matrix.h control_input.h external_matrix_routines.h interaction_model.h misc.h 83 $(CC) $(NO_GRO_CFLAGS) -c matrix.cpp -DDIMENSION=$(DIMENSION) 84 85misc.o: misc.cpp misc.h 86 $(CC) $(NO_GRO_CFLAGS) -c misc.cpp 87 88range_finding.o: range_finding.cpp range_finding.h force_computation.h interaction_model.h matrix.h misc.h 89 $(CC) $(NO_GRO_CFLAGS) -c range_finding.cpp -DDIMENSION=$(DIMENSION) 90 91splines.o: splines.cpp splines.h interaction_model.h 92 $(CC) $(NO_GRO_CFLAGS) -c splines.cpp -DDIMENSION=$(DIMENSION) 93 94topology.o: topology.cpp topology.h interaction_model.h misc.h 95 $(CC) $(NO_GRO_CFLAGS) -c topology.cpp -DDIMENSION=$(DIMENSION) 96 97trajectory_input_no_gro.o: trajectory_input.cpp trajectory_input.h control_input.h misc.h 98 $(CC) $(NO_GRO_CFLAGS) -c trajectory_input.cpp -D"_exclude_gromacs=1" -o trajectory_input_no_gro.o 99 100# Other convenient commands 101clean: 102 rm *.[o] 103 104all: libmscg.a newfm_no_gro.x rangefinder_no_gro.x combinefm_no_gro.x 105