ifort+vasp编译安装

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ifort+vasp编译安装

2014年08月19日 ⁄ 滴水穿石 ⁄ 共 12621字 ⁄ 字号小中大 ⁄ 评论 7 条 ⁄ 阅读 20,129 views 次

vasp的编译安装可以说是千奇百怪，我采用的是ivf的编译器和mpich2进行最简单的编译，系统是ubuntu14.04，不得不说，就是因为这个系统，当时浪费了我一个星期的时间进行编译。

首先，安装ifort，选择ifort的一大原因是因为ifort有免费适用版，可以申请到一年的适用权。先用邮箱申请一个lic，Intel会把ID和下载地址通过邮箱告诉你，下载下来正常安装即可（教育网速度尚可，能有10M/s的速度，业界良心啊。）

其次，安装mpich2，ubuntu源里自带

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1 sudo apt-get install mpich2

对于vasp的源代码，分两步编译，一步是编译vasp.5.lib，这个只需要把makefile_ivf复制成makefile文件，把gcc和ivf换成icc和ifort即可。这部分没什么难得。

编译并行vasp程序的makefile文件首先用makefile_linux_ivf复制成makefile文件。做如下修改：

53~55行注视掉；70行（CPP_开头）把“-C”参数删掉，否则无法正常编译，这个问题纠结我一个多星期的关键所在，而且网上也没有说明；注释点BALS行，添加自己intel编译器mkl库的位置；LAPACK行留空；从mpi开始，打开相应的编译项。

最终的vasp并行编译的makefile模版如下：

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001 .SUFFIXES: .inc .f .f90 .F
002 #-----------------------------------------------------------------------
003 # Makefile for Intel Fortran compiler for Pentium/Athlon/Opteron 
004 # bases systems
005 # we recommend this makefile for both Intel as well as AMD systems
006 # for AMD based systems appropriate BLAS and fftw libraries are
007 # however mandatory (whereas they are optional for Intel platforms)
008 #
009 # The makefile was tested only under Linux on Intel and AMD platforms
010 # the following compiler versions have been tested:
011 #  - ifc.7.1  works stable somewhat slow but reliably
012 #  - ifc.8.1  fails to compile the code properly
013 #  - ifc.9.1  recommended (both for 32 and 64 bit)
014 #  - ifc.10.1 partially recommended (both for 32 and 64 bit)
015 #             tested build 20080312 Package ID: l_fc_p_10.1.015
016 #             the gamma only mpi version can not be compiles
017 #             using ifc.10.1
018 #
019 # it might be required to change some of library pathes, since
020 # LINUX installation vary a lot
021 # Hence check ***ALL*** options in this makefile very carefully
022 #-----------------------------------------------------------------------
023 #
024 # BLAS must be installed on the machine
025 # there are several options:
026 # 1) very slow but works:
027 #   retrieve the lapackage from ftp.netlib.org
028 #   and compile the blas routines (BLAS/SRC directory)
029 #   please use g77 or f77 for the compilation. When I tried to
030 #   use pgf77 or pgf90 for BLAS, VASP hang up when calling
031 #   ZHEEV  (however this was with lapack 1.1 now I use lapack 2.0)
032 # 2) more desirable: get an optimized BLAS 
033 #
034 # the two most reliable packages around are presently:
035 # 2a) Intels own optimised BLAS (PIII, P4, PD, PC2, Itanium)
036 #     http://developer.intel.com/software/products/mkl/
037 #   this is really excellent, if you use Intel CPU's
038 #
039 # 2b) probably fastest SSE2 (4 GFlops on P4, 2.53 GHz, 16 GFlops PD, 
040 #     around 30 GFlops on Quad core)
041 #   Kazushige Goto's BLAS
042 #   http://www.cs.utexas.edu/users/kgoto/signup_first.html
043 #   http://www.tacc.utexas.edu/resources/software/
044 #
045 #-----------------------------------------------------------------------
046  
047 # all CPP processed fortran files have the extension .f90
048 SUFFIX=.f90
049  
050 #-----------------------------------------------------------------------
051 # fortran compiler and linker
052 #-----------------------------------------------------------------------
053 #FC=ifort 
054 # fortran linker
055 #FCL=$(FC)
056  
057  
058 #-----------------------------------------------------------------------
059 # whereis CPP -- (I need CPP, can't use gcc with proper options)
060 # that's the location of gcc for SUSE 5.3
061 #
062 #  CPP_   =  /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C 
063 #
064 # that's probably the right line for some Red Hat distribution:
065 #
066 #  CPP_   =  /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C
067 #
068 #  SUSE X.X, maybe some Red Hat distributions:
069  
070 CPP_ =  ./preprocess <$*.F | /usr/bin/cpp -P -traditional >$*$(SUFFIX)
071  
072 #-----------------------------------------------------------------------
073 # possible options for CPP:
074 # NGXhalf             charge density   reduced in X direction
075 # wNGXhalf            gamma point only reduced in X direction
076 # avoidalloc          avoid ALLOCATE if possible
077 # PGF89               work around some for some PGF90 / IFC bugs
078 # CACHE_SIZE          1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD
079 # RPROMU_DGEMV        use DGEMV instead of DGEMM in RPRO (depends on used BLAS)
080 # RACCMU_DGEMV        use DGEMV instead of DGEMM in RACC (depends on used BLAS)
081 # tbdyn                 MD package of Tomas  Bucko
082 #-----------------------------------------------------------------------
083  
084 #CPP     = $(CPP_)  -DHOST=\"LinuxIFC\" \
085 #          -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \
086 #          -DRPROMU_DGEMV  -DRACCMU_DGEMV
087  
088 #-----------------------------------------------------------------------
089 # general fortran flags  (there must a trailing blank on this line)
090 # byterecl is strictly required for ifc, since otherwise
091 # the WAVECAR file becomes huge
092 #-----------------------------------------------------------------------
093  
094 FFLAGS =  -FR -lowercase -assume byterecl 
095  
096 #-----------------------------------------------------------------------
097 # optimization
098 # we have tested whether higher optimisation improves performance
099 # -axK  SSE1 optimization,  but also generate code executable on all mach.
100 #       xK improves performance somewhat on XP, and a is required in order
101 #       to run the code on older Athlons as well
102 # -xW   SSE2 optimization
103 # -axW  SSE2 optimization,  but also generate code executable on all mach.
104 # -tpp6 P3 optimization
105 # -tpp7 P4 optimization
106 #-----------------------------------------------------------------------
107  
108 # ifc.9.1, ifc.10.1 recommended
109 OFLAG=-O2 -ip -ftz 
110  
111 OFLAG_HIGH = $(OFLAG)
112 OBJ_HIGH = 
113 OBJ_NOOPT = 
114 DEBUG  = -FR -O0
115 INLINE = $(OFLAG)
116  
117 #-----------------------------------------------------------------------
118 # the following lines specify the position of BLAS  and LAPACK
119 # VASP works fastest with the libgoto library
120 # so that's what we recommend
121 #-----------------------------------------------------------------------
122  
123 # mkl.10.0
124 # set -DRPROMU_DGEMV  -DRACCMU_DGEMV in the CPP lines
125 #BLAS=-L/opt/intel/mkl100/lib/em64t -lmkl -lpthread
126  
127 # even faster for VASP Kazushige Goto's BLAS
128 # http://www.cs.utexas.edu/users/kgoto/signup_first.html
129 # parallel goto version requires sometimes -libverbs
130 #BLAS=  /opt/libs/libgoto/libgoto.so
131 BLAS=-L/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lpthread
132 # LAPACK, simplest use vasp.5.lib/lapack_double
133 LAPACK= 
134  
135 # use the mkl Intel lapack
136 #LAPACK= -lmkl_lapack
137  
138 #-----------------------------------------------------------------------
139  
140 #LIB  = -L../vasp.5.lib -ldmy \
141 #     ../vasp.5.lib/linpack_double.o $(LAPACK) \
142 #     $(BLAS)
143 #
144 # options for linking, nothing is required (usually)
145 LINK    = 
146  
147 #-----------------------------------------------------------------------
148 # fft libraries:
149 # VASP.5.2 can use fftw.3.1.X (http://www.fftw.org)
150 # since this version is faster on P4 machines, we recommend to use it
151 #-----------------------------------------------------------------------
152  
153 #FFT3D   = fft3dfurth.o fft3dlib.o
154  
155 # alternatively: fftw.3.1.X is slighly faster and should be used if available
156 #FFT3D   = fftw3d.o fft3dlib.o   /opt/libs/fftw-3.1.2/lib/libfftw3.a
157  
158  
159 #=======================================================================
160 # MPI section, uncomment the following lines until 
161 #    general  rules and compile lines
162 # presently we recommend OPENMPI, since it seems to offer better
163 # performance than lam or mpich
164 # 
165 # !!! Please do not send me any queries on how to install MPI, I will
166 # certainly not answer them !!!!
167 #=======================================================================
168 #-----------------------------------------------------------------------
169 # fortran linker for mpi
170 #-----------------------------------------------------------------------
171  
172 FC=mpif90 -f90=ifort
173 FCL=$(FC)
174  
175 #-----------------------------------------------------------------------
176 # additional options for CPP in parallel version (see also above):
177 # NGZhalf               charge density   reduced in Z direction
178 # wNGZhalf              gamma point only reduced in Z direction
179 # scaLAPACK             use scaLAPACK (usually slower on 100 Mbit Net)
180 # avoidalloc          avoid ALLOCATE if possible
181 # PGF90               work around some for some PGF90 / IFC bugs
182 # CACHE_SIZE          1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD
183 # RPROMU_DGEMV        use DGEMV instead of DGEMM in RPRO (depends on used BLAS)
184 # RACCMU_DGEMV        use DGEMV instead of DGEMM in RACC (depends on used BLAS)
185 # tbdyn                 MD package of Tomas  Bucko
186 #-----------------------------------------------------------------------
187  
188 #-----------------------------------------------------------------------
189  
190 CPP    = $(CPP_) -DMPI  -DHOST=\"LinuxIFC\" -DIFC \
191      -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc\
192      -DMPI_BLOCK=8000 
193 ##    -DRPROMU_DGEMV  -DRACCMU_DGEMV  -DNGZhalf
194  
195 #-----------------------------------------------------------------------
196 # location of SCALAPACK
197 # if you do not use SCALAPACK simply leave that section commented out
198 #-----------------------------------------------------------------------
199  
200 BLACS=$(HOME)/archives/SCALAPACK/BLACS/
201 SCA_=$(HOME)/archives/SCALAPACK/SCALAPACK
202  
203 SCA= $(SCA_)/libscalapack.a  \
204  $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a
205  
206 SCA=
207  
208 #-----------------------------------------------------------------------
209 # libraries for mpi
210 #-----------------------------------------------------------------------
211  
212 LIB     = -L../vasp.5.lib -ldmy  \
213       ../vasp.5.lib/linpack_double.o $(LAPACK) \
214       $(SCA) $(BLAS)
215  
216 # FFT: fftmpi.o with fft3dlib of Juergen Furthmueller
217 FFT3D   = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o 
218  
219 # alternatively: fftw.3.1.X is slighly faster and should be used if available
220 #FFT3D   = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o  /opt/libs/fftw-3.1.2/lib/libfftw3.a
221  
222 #-----------------------------------------------------------------------
223 # general rules and compile lines
224 #-----------------------------------------------------------------------
225 BASIC=   symmetry.o symlib.o   lattlib.o  random.o   
226  
227  
228 SOURCE=  base.o     mpi.o      smart_allocate.o      xml.o  \
229          constant.o jacobi.o   main_mpi.o  scala.o   \
230          asa.o      lattice.o  poscar.o   ini.o  mgrid.o  xclib.o  vdw_nl.o  xclib_grad.o \
231          radial.o   pseudo.o   gridq.o     ebs.o  \
232          mkpoints.o wave.o     wave_mpi.o  wave_high.o  \
233          $(BASIC)   nonl.o     nonlr.o    nonl_high.o dfast.o    choleski2.o \
234          mix.o      hamil.o    xcgrad.o   xcspin.o    potex1.o   potex2.o  \
235          constrmag.o cl_shift.o relativistic.o LDApU.o \
236          paw_base.o metagga.o  egrad.o    pawsym.o   pawfock.o  pawlhf.o   rhfatm.o  paw.o   \
237          mkpoints_full.o       charge.o   Lebedev-Laikov.o  stockholder.o dipol.o    pot.o \
238          dos.o      elf.o      tet.o      tetweight.o hamil_rot.o \
239          steep.o    chain.o    dyna.o     sphpro.o    us.o  core_rel.o \
240          aedens.o   wavpre.o   wavpre_noio.o broyden.o \
241          dynbr.o    rmm-diis.o reader.o   writer.o   tutor.o xml_writer.o \
242          brent.o    stufak.o   fileio.o   opergrid.o stepver.o  \
243          chgloc.o   fast_aug.o fock.o     mkpoints_change.o sym_grad.o \
244          mymath.o   internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \
245          hamil_high.o nmr.o    pead.o     mlwf.o     subrot.o   subrot_scf.o \
246          force.o    pwlhf.o  gw_model.o optreal.o   davidson.o  david_inner.o \
247          electron.o rot.o  electron_all.o shm.o    pardens.o  paircorrection.o \
248          optics.o   constr_cell_relax.o   stm.o    finite_diff.o elpol.o    \
249          hamil_lr.o rmm-diis_lr.o  subrot_cluster.o subrot_lr.o \
250          lr_helper.o hamil_lrf.o   elinear_response.o ilinear_response.o \
251          linear_optics.o linear_response.o   \
252          setlocalpp.o  wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \
253          ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o \
254          ump2.o bse_te.o bse.o acfdt.o chi.o sydmat.o dmft.o \
255          rmm-diis_mlr.o  linear_response_NMR.o
256  
257 vasp: $(SOURCE) $(FFT3D) $(INC) main.o 
258 rm -f vasp
259 $(FCL) -o vasp main.o  $(SOURCE)   $(FFT3D) $(LIB) $(LINK)
260 makeparam: $(SOURCE) $(FFT3D) makeparam.o main.F $(INC)
261 $(FCL) -o makeparam  $(LINK) makeparam.o $(SOURCE) $(FFT3D) $(LIB)
262 zgemmtest: zgemmtest.o base.o random.o $(INC)
263 $(FCL) -o zgemmtest $(LINK) zgemmtest.o random.o base.o $(LIB)
264 dgemmtest: dgemmtest.o base.o random.o $(INC)
265 $(FCL) -o dgemmtest $(LINK) dgemmtest.o random.o base.o $(LIB) 
266 ffttest: base.o smart_allocate.o mpi.o mgrid.o random.o ffttest.o $(FFT3D) $(INC)
267 $(FCL) -o ffttest $(LINK) ffttest.o mpi.o mgrid.o random.o smart_allocate.o base.o $(FFT3D) $(LIB)
268 kpoints: $(SOURCE) $(FFT3D) makekpoints.o main.F $(INC)
269 $(FCL) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT3D) $(LIB)
270  
271 clean:
272 -rm -f *.g *.f *.o *.L *.mod ; touch *.F
273  
274 main.o: main$(SUFFIX)
275 $(FC) $(FFLAGS)$(DEBUG)  $(INCS) -c main$(SUFFIX)
276 xcgrad.o: xcgrad$(SUFFIX)
277 $(FC) $(FFLAGS) $(INLINE)  $(INCS) -c xcgrad$(SUFFIX)
278 xcspin.o: xcspin$(SUFFIX)
279 $(FC) $(FFLAGS) $(INLINE)  $(INCS) -c xcspin$(SUFFIX)
280  
281 makeparam.o: makeparam$(SUFFIX)
282 $(FC) $(FFLAGS)$(DEBUG)  $(INCS) -c makeparam$(SUFFIX)
283  
284 makeparam$(SUFFIX): makeparam.F main.F 
285 #
286 # MIND: I do not have a full dependency list for the include
287 # and MODULES: here are only the minimal basic dependencies
288 # if one strucuture is changed then touch_dep must be called
289 # with the corresponding name of the structure
290 #
291 base.o: base.inc base.F
292 mgrid.o: mgrid.inc mgrid.F
293 constant.o: constant.inc constant.F
294 lattice.o: lattice.inc lattice.F
295 setex.o: setexm.inc setex.F
296 pseudo.o: pseudo.inc pseudo.F
297 poscar.o: poscar.inc poscar.F
298 mkpoints.o: mkpoints.inc mkpoints.F
299 wave.o: wave.F
300 nonl.o: nonl.inc nonl.F
301 nonlr.o: nonlr.inc nonlr.F
302  
303 $(OBJ_HIGH):
304 $(CPP)
305 $(FC) $(FFLAGS) $(OFLAG_HIGH) $(INCS) -c $*$(SUFFIX)
306 $(OBJ_NOOPT):
307 $(CPP)
308 $(FC) $(FFLAGS) $(INCS) -c $*$(SUFFIX)
309  
310 fft3dlib_f77.o: fft3dlib_f77.F
311 $(CPP)
312 $(F77) $(FFLAGS_F77) -c $*$(SUFFIX)
313  
314 .F.o:
315 $(CPP)
316 $(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)
317 .F$(SUFFIX):
318 $(CPP)
319 $(SUFFIX).o:
320 $(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)
321  
322 # special rules
323 #-----------------------------------------------------------------------
324 # these special rules are cummulative (that is once failed
325 #   in one compiler version, stays in the list forever)
326 # -tpp5|6|7 P, PII-PIII, PIV
327 # -xW use SIMD (does not pay of on PII, since fft3d uses double prec)
328 # all other options do no affect the code performance since -O1 is used
329  
330 fft3dlib.o : fft3dlib.F
331 $(CPP)
332 $(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
333  
334 fft3dfurth.o : fft3dfurth.F
335 $(CPP)
336 $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
337  
338 fftw3d.o : fftw3d.F
339 $(CPP)
340 $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
341  
342 wave_high.o : wave_high.F
343 $(CPP)
344 $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
345  
346 radial.o : radial.F
347 $(CPP)
348 $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
349  
350 symlib.o : symlib.F
351 $(CPP)
352 $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
353  
354 symmetry.o : symmetry.F
355 $(CPP)
356 $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
357  
358 wave_mpi.o : wave_mpi.F
359 $(CPP)
360 $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
361  
362 wave.o : wave.F
363 $(CPP)
364 $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
365  
366 dynbr.o : dynbr.F
367 $(CPP)
368 $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
369  
370 asa.o : asa.F
371 $(CPP)
372 $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
373  
374 broyden.o : broyden.F
375 $(CPP)
376 $(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
377  
378 us.o : us.F
379 $(CPP)
380 $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
381  
382 LDApU.o : LDApU.F
383 $(CPP)
384 $(FC) -FR -lowercase -O2 -c $*$(SUFFIX)

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001	.SUFFIXES: .inc .f .f90 .F
002	#-----------------------------------------------------------------------
003	# Makefile for Intel Fortran compiler for Pentium/Athlon/Opteron
004	# bases systems
005	# we recommend this makefile for both Intel as well as AMD systems
006	# for AMD based systems appropriate BLAS and fftw libraries are
007	# however mandatory (whereas they are optional for Intel platforms)
008	#
009	# The makefile was tested only under Linux on Intel and AMD platforms
010	# the following compiler versions have been tested:
011	# - ifc.7.1 works stable somewhat slow but reliably
012	# - ifc.8.1 fails to compile the code properly
013	# - ifc.9.1 recommended (both for 32 and 64 bit)
014	# - ifc.10.1 partially recommended (both for 32 and 64 bit)
015	# tested build 20080312 Package ID: l_fc_p_10.1.015
016	# the gamma only mpi version can not be compiles
017	# using ifc.10.1
018	#
019	# it might be required to change some of library pathes, since
020	# LINUX installation vary a lot
021	# Hence check *ALL* options in this makefile very carefully
022	#-----------------------------------------------------------------------
023	#
024	# BLAS must be installed on the machine
025	# there are several options:
026	# 1) very slow but works:
027	# retrieve the lapackage from ftp.netlib.org
028	# and compile the blas routines (BLAS/SRC directory)
029	# please use g77 or f77 for the compilation. When I tried to
030	# use pgf77 or pgf90 for BLAS, VASP hang up when calling
031	# ZHEEV (however this was with lapack 1.1 now I use lapack 2.0)
032	# 2) more desirable: get an optimized BLAS
033	#
034	# the two most reliable packages around are presently:
035	# 2a) Intels own optimised BLAS (PIII, P4, PD, PC2, Itanium)
036	# http://developer.intel.com/software/products/mkl/
037	# this is really excellent, if you use Intel CPU's
038	#
039	# 2b) probably fastest SSE2 (4 GFlops on P4, 2.53 GHz, 16 GFlops PD,
040	# around 30 GFlops on Quad core)
041	# Kazushige Goto's BLAS
042	# http://www.cs.utexas.edu/users/kgoto/signup_first.html
043	# http://www.tacc.utexas.edu/resources/software/
044	#
045	#-----------------------------------------------------------------------
046
047	# all CPP processed fortran files have the extension .f90
048	SUFFIX=.f90
049
050	#-----------------------------------------------------------------------
051	# fortran compiler and linker
052	#-----------------------------------------------------------------------
053	#FC=ifort
054	# fortran linker
055	#FCL=$(FC)
056
057
058	#-----------------------------------------------------------------------
059	# whereis CPP -- (I need CPP, can't use gcc with proper options)
060	# that's the location of gcc for SUSE 5.3
061	#
062	# CPP_ = /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C
063	#
064	# that's probably the right line for some Red Hat distribution:
065	#
066	# CPP_ = /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C
067	#
068	# SUSE X.X, maybe some Red Hat distributions:
069
070	CPP_ = ./preprocess <$.F \| /usr/bin/cpp -P -traditional >$$(SUFFIX)
071
072	#-----------------------------------------------------------------------
073	# possible options for CPP:
074	# NGXhalf charge density reduced in X direction
075	# wNGXhalf gamma point only reduced in X direction
076	# avoidalloc avoid ALLOCATE if possible
077	# PGF89 work around some for some PGF90 / IFC bugs
078	# CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD
079	# RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (depends on used BLAS)
080	# RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (depends on used BLAS)
081	# tbdyn MD package of Tomas Bucko
082	#-----------------------------------------------------------------------
083
084	#CPP = $(CPP_) -DHOST=\"LinuxIFC\" \
085	# -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \
086	# -DRPROMU_DGEMV -DRACCMU_DGEMV
087
088	#-----------------------------------------------------------------------
089	# general fortran flags (there must a trailing blank on this line)
090	# byterecl is strictly required for ifc, since otherwise
091	# the WAVECAR file becomes huge
092	#-----------------------------------------------------------------------
093
094	FFLAGS = -FR -lowercase -assume byterecl
095
096	#-----------------------------------------------------------------------
097	# optimization
098	# we have tested whether higher optimisation improves performance
099	# -axK SSE1 optimization, but also generate code executable on all mach.
100	# xK improves performance somewhat on XP, and a is required in order
101	# to run the code on older Athlons as well
102	# -xW SSE2 optimization
103	# -axW SSE2 optimization, but also generate code executable on all mach.
104	# -tpp6 P3 optimization
105	# -tpp7 P4 optimization
106	#-----------------------------------------------------------------------
107
108	# ifc.9.1, ifc.10.1 recommended
109	OFLAG=-O2 -ip -ftz
110
111	OFLAG_HIGH = $(OFLAG)
112	OBJ_HIGH =
113	OBJ_NOOPT =
114	DEBUG = -FR -O0
115	INLINE = $(OFLAG)
116
117	#-----------------------------------------------------------------------
118	# the following lines specify the position of BLAS and LAPACK
119	# VASP works fastest with the libgoto library
120	# so that's what we recommend
121	#-----------------------------------------------------------------------
122
123	# mkl.10.0
124	# set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines
125	#BLAS=-L/opt/intel/mkl100/lib/em64t -lmkl -lpthread
126
127	# even faster for VASP Kazushige Goto's BLAS
128	# http://www.cs.utexas.edu/users/kgoto/signup_first.html
129	# parallel goto version requires sometimes -libverbs
130	#BLAS= /opt/libs/libgoto/libgoto.so
131	BLAS=-L/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lpthread
132	# LAPACK, simplest use vasp.5.lib/lapack_double
133	LAPACK=
134
135	# use the mkl Intel lapack
136	#LAPACK= -lmkl_lapack
137
138	#-----------------------------------------------------------------------
139
140	#LIB = -L../vasp.5.lib -ldmy \
141	# ../vasp.5.lib/linpack_double.o $(LAPACK) \
142	# $(BLAS)
143	#
144	# options for linking, nothing is required (usually)
145	LINK =
146
147	#-----------------------------------------------------------------------
148	# fft libraries:
149	# VASP.5.2 can use fftw.3.1.X (http://www.fftw.org)
150	# since this version is faster on P4 machines, we recommend to use it
151	#-----------------------------------------------------------------------
152
153	#FFT3D = fft3dfurth.o fft3dlib.o
154
155	# alternatively: fftw.3.1.X is slighly faster and should be used if available
156	#FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a
157
158
159	#=======================================================================
160	# MPI section, uncomment the following lines until
161	# general rules and compile lines
162	# presently we recommend OPENMPI, since it seems to offer better
163	# performance than lam or mpich
164	#
165	# !!! Please do not send me any queries on how to install MPI, I will
166	# certainly not answer them !!!!
167	#=======================================================================
168	#-----------------------------------------------------------------------
169	# fortran linker for mpi
170	#-----------------------------------------------------------------------
171
172	FC=mpif90 -f90=ifort
173	FCL=$(FC)
174
175	#-----------------------------------------------------------------------
176	# additional options for CPP in parallel version (see also above):
177	# NGZhalf charge density reduced in Z direction
178	# wNGZhalf gamma point only reduced in Z direction
179	# scaLAPACK use scaLAPACK (usually slower on 100 Mbit Net)
180	# avoidalloc avoid ALLOCATE if possible
181	# PGF90 work around some for some PGF90 / IFC bugs
182	# CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD
183	# RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (depends on used BLAS)
184	# RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (depends on used BLAS)
185	# tbdyn MD package of Tomas Bucko
186	#-----------------------------------------------------------------------
187
188	#-----------------------------------------------------------------------
189
190	CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \
191	-DCACHE_SIZE=4000 -DPGF90 -Davoidalloc\
192	-DMPI_BLOCK=8000
193	## -DRPROMU_DGEMV -DRACCMU_DGEMV -DNGZhalf
194
195	#-----------------------------------------------------------------------
196	# location of SCALAPACK
197	# if you do not use SCALAPACK simply leave that section commented out
198	#-----------------------------------------------------------------------
199
200	BLACS=$(HOME)/archives/SCALAPACK/BLACS/
201	SCA_=$(HOME)/archives/SCALAPACK/SCALAPACK
202
203	SCA= $(SCA_)/libscalapack.a \
204	$(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a
205
206	SCA=
207
208	#-----------------------------------------------------------------------
209	# libraries for mpi
210	#-----------------------------------------------------------------------
211
212	LIB = -L../vasp.5.lib -ldmy \
213	../vasp.5.lib/linpack_double.o $(LAPACK) \
214	$(SCA) $(BLAS)
215
216	# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller
217	FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o
218
219	# alternatively: fftw.3.1.X is slighly faster and should be used if available
220	#FFT3D = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a
221
222	#-----------------------------------------------------------------------
223	# general rules and compile lines
224	#-----------------------------------------------------------------------
225	BASIC= symmetry.o symlib.o lattlib.o random.o
226
227
228	SOURCE= base.o mpi.o smart_allocate.o xml.o \
229	constant.o jacobi.o main_mpi.o scala.o \
230	asa.o lattice.o poscar.o ini.o mgrid.o xclib.o vdw_nl.o xclib_grad.o \
231	radial.o pseudo.o gridq.o ebs.o \
232	mkpoints.o wave.o wave_mpi.o wave_high.o \
233	$(BASIC) nonl.o nonlr.o nonl_high.o dfast.o choleski2.o \
234	mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o \
235	constrmag.o cl_shift.o relativistic.o LDApU.o \
236	paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o rhfatm.o paw.o \
237	mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o pot.o \
238	dos.o elf.o tet.o tetweight.o hamil_rot.o \
239	steep.o chain.o dyna.o sphpro.o us.o core_rel.o \
240	aedens.o wavpre.o wavpre_noio.o broyden.o \
241	dynbr.o rmm-diis.o reader.o writer.o tutor.o xml_writer.o \
242	brent.o stufak.o fileio.o opergrid.o stepver.o \
243	chgloc.o fast_aug.o fock.o mkpoints_change.o sym_grad.o \
244	mymath.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \
245	hamil_high.o nmr.o pead.o mlwf.o subrot.o subrot_scf.o \
246	force.o pwlhf.o gw_model.o optreal.o davidson.o david_inner.o \
247	electron.o rot.o electron_all.o shm.o pardens.o paircorrection.o \
248	optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o \
249	hamil_lr.o rmm-diis_lr.o subrot_cluster.o subrot_lr.o \
250	lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o \
251	linear_optics.o linear_response.o \
252	setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \
253	ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o \
254	ump2.o bse_te.o bse.o acfdt.o chi.o sydmat.o dmft.o \
255	rmm-diis_mlr.o linear_response_NMR.o
256
257	vasp: $(SOURCE) $(FFT3D) $(INC) main.o
258	rm -f vasp
259	$(FCL) -o vasp main.o $(SOURCE) $(FFT3D) $(LIB) $(LINK)
260	makeparam: $(SOURCE) $(FFT3D) makeparam.o main.F $(INC)
261	$(FCL) -o makeparam $(LINK) makeparam.o $(SOURCE) $(FFT3D) $(LIB)
262	zgemmtest: zgemmtest.o base.o random.o $(INC)
263	$(FCL) -o zgemmtest $(LINK) zgemmtest.o random.o base.o $(LIB)
264	dgemmtest: dgemmtest.o base.o random.o $(INC)
265	$(FCL) -o dgemmtest $(LINK) dgemmtest.o random.o base.o $(LIB)
266	ffttest: base.o smart_allocate.o mpi.o mgrid.o random.o ffttest.o $(FFT3D) $(INC)
267	$(FCL) -o ffttest $(LINK) ffttest.o mpi.o mgrid.o random.o smart_allocate.o base.o $(FFT3D) $(LIB)
268	kpoints: $(SOURCE) $(FFT3D) makekpoints.o main.F $(INC)
269	$(FCL) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT3D) $(LIB)
270
271	clean:
272	-rm -f .g .f .o .L .mod ; touch .F
273
274	main.o: main$(SUFFIX)
275	$(FC) $(FFLAGS)$(DEBUG) $(INCS) -c main$(SUFFIX)
276	xcgrad.o: xcgrad$(SUFFIX)
277	$(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcgrad$(SUFFIX)
278	xcspin.o: xcspin$(SUFFIX)
279	$(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcspin$(SUFFIX)
280
281	makeparam.o: makeparam$(SUFFIX)
282	$(FC) $(FFLAGS)$(DEBUG) $(INCS) -c makeparam$(SUFFIX)
283
284	makeparam$(SUFFIX): makeparam.F main.F
285	#
286	# MIND: I do not have a full dependency list for the include
287	# and MODULES: here are only the minimal basic dependencies
288	# if one strucuture is changed then touch_dep must be called
289	# with the corresponding name of the structure
290	#
291	base.o: base.inc base.F
292	mgrid.o: mgrid.inc mgrid.F
293	constant.o: constant.inc constant.F
294	lattice.o: lattice.inc lattice.F
295	setex.o: setexm.inc setex.F
296	pseudo.o: pseudo.inc pseudo.F
297	poscar.o: poscar.inc poscar.F
298	mkpoints.o: mkpoints.inc mkpoints.F
299	wave.o: wave.F
300	nonl.o: nonl.inc nonl.F
301	nonlr.o: nonlr.inc nonlr.F
302
303	$(OBJ_HIGH):
304	$(CPP)
305	$(FC) $(FFLAGS) $(OFLAG_HIGH) $(INCS) -c $*$(SUFFIX)
306	$(OBJ_NOOPT):
307	$(CPP)
308	$(FC) $(FFLAGS) $(INCS) -c $*$(SUFFIX)
309
310	fft3dlib_f77.o: fft3dlib_f77.F
311	$(CPP)
312	$(F77) $(FFLAGS_F77) -c $*$(SUFFIX)
313
314	.F.o:
315	$(CPP)
316	$(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)
317	.F$(SUFFIX):
318	$(CPP)
319	$(SUFFIX).o:
320	$(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)
321
322	# special rules
323	#-----------------------------------------------------------------------
324	# these special rules are cummulative (that is once failed
325	# in one compiler version, stays in the list forever)
326	# -tpp5\|6\|7 P, PII-PIII, PIV
327	# -xW use SIMD (does not pay of on PII, since fft3d uses double prec)
328	# all other options do no affect the code performance since -O1 is used
329
330	fft3dlib.o : fft3dlib.F
331	$(CPP)
332	$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
333
334	fft3dfurth.o : fft3dfurth.F
335	$(CPP)
336	$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
337
338	fftw3d.o : fftw3d.F
339	$(CPP)
340	$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
341
342	wave_high.o : wave_high.F
343	$(CPP)
344	$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
345
346	radial.o : radial.F
347	$(CPP)
348	$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
349
350	symlib.o : symlib.F
351	$(CPP)
352	$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
353
354	symmetry.o : symmetry.F
355	$(CPP)
356	$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
357
358	wave_mpi.o : wave_mpi.F
359	$(CPP)
360	$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
361
362	wave.o : wave.F
363	$(CPP)
364	$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
365
366	dynbr.o : dynbr.F
367	$(CPP)
368	$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
369
370	asa.o : asa.F
371	$(CPP)
372	$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
373
374	broyden.o : broyden.F
375	$(CPP)
376	$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
377
378	us.o : us.F
379	$(CPP)
380	$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
381
382	LDApU.o : LDApU.F
383	$(CPP)
384	$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)

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