How to compile VASP: Difference between revisions
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In general we follow the instructions given in http://cms.mpi.univie.ac.at/vasp/vasp/node16.html |
In general we follow the instructions given in http://cms.mpi.univie.ac.at/vasp/vasp/node16.html |
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First, go to vasp.4.lib/ directory copy the |
First, go to vasp.4.lib/ directory, copy the [[media:vasp.4.lib_makefile.su-ahpcrc.txt | vasp.4.lib/makefile.su-ahpcrc]] file to <tt>makefile</tt> and then type |
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make |
make |
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make |
make |
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Here is the [[media:vasp.4.lib_makefile.su-ahpcrc.txt | vasp.4.lib/makefile.su-ahpcrc]] file. |
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<tt>vasp.4.lib/makefile.su-ahpcrc</tt> file. |
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<pre> |
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.SUFFIXES: .inc .f .F |
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#----------------------------------------------------------------------- |
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# Makefile for mpif90 compiler |
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# This makefile has not been tested by the vasp crew. |
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# It is supplied as is. |
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#----------------------------------------------------------------------- |
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# C-preprocessor |
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CPP = gcc -E -P -C $*.F >$*.f |
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FC=mpif90 |
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CFLAGS = -O |
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FFLAGS = -O1 |
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FREE = -ffree-form |
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LINK = -L/usr/lib -lgfortran |
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DOBJ = preclib.o timing_.o derrf_.o dclock_.o diolib.o dlexlib.o drdatab.o |
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#----------------------------------------------------------------------- |
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# general rules |
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#----------------------------------------------------------------------- |
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libdmy.a: $(DOBJ) lapack_double.o linpack_double.o lapack_atlas.o |
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-rm libdmy.a |
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ar vq libdmy.a $(DOBJ) |
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# files which do not require autodouble |
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lapack_double.o: lapack_double.f |
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$(FC) $(FFLAGS) $(NOFREE) -c lapack_double.f |
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lapack_single.o: lapack_single.f |
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$(FC) $(FFLAGS) $(NOFREE) $(LINK) -c lapack_single.f |
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lapack_atlas.o: lapack_atlas.f |
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$(FC) $(FFLAGS) $(NOFREE) $(LINK) -c lapack_atlas.f |
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linpack_double.o: linpack_double.f |
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$(FC) $(FFLAGS) $(NOFREE) $(LINK) -c linpack_double.f |
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linpack_single.o: linpack_single.f |
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$(FC) $(FFLAGS) $(NOFREE) $(LINK) -c linpack_single.f |
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.c.o: |
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$(CC) $(CFLAGS) -c $*.c |
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.F.o: |
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$(CPP) |
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$(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f |
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.F.f: |
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$(CPP) |
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.f.o: |
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$(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f |
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</pre> |
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Here is the <tt>vasp.4.6/makefile.su-ahpcrc</tt> file. |
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<pre> |
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</pre> |
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Revision as of 21:58, 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 vasp.4.lib/makefile.su-ahpcrc file to makefile and then type
make
Next, go to vasp.4.6/ directory, copy the vasp.4.6/makefile.su-ahpcrc file to makefile and then type
make
Notice that in both cases, we use the mpif90 compiler.