How to compile VASP

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.