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(New page: In this document, we describe how to compile VASP program on su-ahpcrc.stanford.edu (Linux 64-bit parallel cluster). In general we follow the instructions given in http://cms.mpi.univie.a...) |
Revision as of 14:53, 19 September 2008
In this document, we describe how to compile VASP program on su-ahpcrc.stanford.edu (Linux 64-bit parallel cluster).
In general we follow the instructions given in http://cms.mpi.univie.ac.at/vasp/vasp/node16.html
First, go to vasp.4.lib/ directory copy the following file makefile.su-ahpcrc to makefile and then type
make
Notice that in this makefile, we use the mpif90 compiler.
Next, go to vasp.4.6/ directory copy file makefile.su-ahpcrc to makefile and then type
make
Here is the vasp.4.lib/makefile.su-ahpcrc file.
vasp.4.lib/makefile.su-ahpcrc file.
.SUFFIXES: .inc .f .F #----------------------------------------------------------------------- # Makefile for mpif90 compiler # This makefile has not been tested by the vasp crew. # It is supplied as is. #----------------------------------------------------------------------- # C-preprocessor CPP = gcc -E -P -C $*.F >$*.f FC=mpif90 CFLAGS = -O FFLAGS = -O1 FREE = -ffree-form LINK = -L/usr/lib -lgfortran DOBJ = preclib.o timing_.o derrf_.o dclock_.o diolib.o dlexlib.o drdatab.o #----------------------------------------------------------------------- # general rules #----------------------------------------------------------------------- libdmy.a: $(DOBJ) lapack_double.o linpack_double.o lapack_atlas.o -rm libdmy.a ar vq libdmy.a $(DOBJ) # files which do not require autodouble lapack_double.o: lapack_double.f $(FC) $(FFLAGS) $(NOFREE) -c lapack_double.f lapack_single.o: lapack_single.f $(FC) $(FFLAGS) $(NOFREE) $(LINK) -c lapack_single.f lapack_atlas.o: lapack_atlas.f $(FC) $(FFLAGS) $(NOFREE) $(LINK) -c lapack_atlas.f linpack_double.o: linpack_double.f $(FC) $(FFLAGS) $(NOFREE) $(LINK) -c linpack_double.f linpack_single.o: linpack_single.f $(FC) $(FFLAGS) $(NOFREE) $(LINK) -c linpack_single.f .c.o: $(CC) $(CFLAGS) -c $*.c .F.o: $(CPP) $(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f .F.f: $(CPP) .f.o: $(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f
Here is the vasp.4.6/makefile.su-ahpcrc file.