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并行64位vasp 5.2安装过程+ ifort +intel MKL+ openmpi

前前后后折腾了半个月，总算把vasp安装到了自己的电脑里。很多内容是从网上百度到的，所以我认为有必要写个总结和大家分享。当然这一个月自己并没有全心投入到安装vasp上边，有空的时候就安装一下试试，没时间就把它扔一边去了。我在这里只讲一种安装方法，自己网上百度了很多安装教程，感觉方法越多对初学者看了越迷茫，不清楚该先干什么，好多安装教程写的顺利也很混乱。

新手的话，首先要补充些linux的基础知识，如果你打算用vasp做研究，估计都多少学了一点linux 了，什么是linux就不介绍了。

下面我以CentOS-6.5- x86-64在Intel（R）Core（TM）i3-2100 CPU@3.10GHz电脑上的安装为例（ThinkPadx200 900元在二手电脑市场淘的）。CentOS的安装过程和windows差不多，一路下一步（或Next）基本就ok了，在您要进行哪种类型的安装？你如果是第一次安装，是新硬盘的话可以选使用所有空间，并勾选下边的查看并修改分区布局，然后下一步，你可以看下大概的分区情况，在CentOS 的默认安装是基本服务器安装。如果对Linux不太熟的话，最好选择软件开发工作站(或Software Development Workstation），这样基本上把要用的软件都安装上了，然后再选上下边的现在自定义(或Customize now)，再下一步，然后把所有能选上的软件都选上，再一路下一步。安装完以后，创建一个非root用户，比如创建一个phy用户，root和phy用户密码设的简单一些比较好，别一会儿你自己都忘了，当然将来你自己真正组建集群用于计算的时候再设置复杂一些，这样可以提高系统的安全性。

Linux下解压文件经常用的是：tar zxvf xxxx.tar.gz；（xxxx表示文件或文件夹名）创建一个文件夹用命令：mkdir xxxx；如果创建的是文件，比如创建openmpi.sh文件，就用命令：touch openmpi.sh；编辑文件用vi或vim命令；暗转rpm包一类的软件用如下的各式：

rpm -ivh libstdc++-4.4.7-4.el6.i686.rpm

更改文件或文件夹的读取权限，一般是root的权限最大，可以先切换到root下，用命令chmod 777 xxxx 更改；复制命令用cp；移动文件用mv；删除文件用rm –rf xxxx；这些命令都是网上百度的，如果不清楚怎么用或用什么命令可以百度一下你用做的事情，一般都会给出比较满意的答案。

安装好系统后，用root登录，有人建议用非root账户登录，这对初学者可能带来更多的问题，所以初学者最好自己找一台破电脑先折腾，装软件一般不会把电脑折腾坏的，除非你买的电脑有质量问题，那就不好说了。

现在/home下建一个安装软件的文件夹software：

cd home/

mkdir software

chmod 777 software

然后把从网上下载的vasp.5.2.12.tar.gz vasp.5.lib.tar.gz openmpi-1.8.tar.gz

parallel_studio_xe_2013_update2.tgz fftw-3.3.3.tar.gz intel.lic libstdc++-4.4.7-4.el6.i686.rpm都复制到software文件夹下边，这里的intel.lic是parallel_studio_xe_2013_update2.tgz的license，安装

parallel_studio_xe_2013_update2.tgz的时候会用到；libstdc++-4.4.7-4.el6.i686.rpm软件包在CentOS6.5安装盘里可以找到，网上百度也行,默认情况下这个是不安装的。parallel_studio_xe_2013_update2可以到百度网盘下载：https://www.sodocs.net/doc/df11778178.html,/s/1o6sPd8m 。刚试过，连接还可以用，你也可以去官网下载，官网下载免费的需要学校类的邮箱注册一下才可以下载。Intel 的Fortran、MKL、fftw都包含的这个软件包里边了。openmpi我也装了，好像用的是Intel提供的mpi；

vasp5.2.12和vasp.5.lib下载可以去小木虫下载，这些软件如果找不到，你可以给我发邮件，我有时间会发给你，不过我不太常上网，估计会比较慢些（binghe5945@https://www.sodocs.net/doc/df11778178.html,）。

一.先安装libstdc++-4.4.7-4.el6.i686.rpm

cd /home/softwarew

rpm -ivh libstdc++-4.4.7-4.el6.i686.rpm

二.安装inter fortran compiler 2013

1. cd /home/software

2. tar zxvf parallel_studio_xe_2013_update2.tgz

3. cd parallel_studio_xe_2013_update2

4. ./install.sh

5. 回车

6. view license, 一路空格，最后accept

7. Alternative activation, use a license file, provide the full path, 输入：/home/software/intel.lic（具体内容可能有出入）

8.选择Typical Install全部安装。

9.安装完成。

10.加入环境路径：cd ~ ；打开：vi .bashrc 在.basgrc文件最后插入

source /opt/intel/bin/ifortvars.sh intel64

source /opt/intel/composer_xe_2013.2.146/mkl/bin/mklvars.sh intel64

10. cd ~

11. source .bashrc （以后若出现make：找不到ifort命令、文件之类的，再source .bashrc一下就好了）

12. 验证：which ifort显示路径。

三.安装fftw

(奔腾4以上机子可以提速，具体请自行测试；这里提供安装方法，也可不用，vasp中已包含fft，安装的inter fortran compiler 2013里边也有fftw，但是好多安装教程里边都有一个把fftw3.f放到vasp.5.lib文件夹里编译vasp源文件，所以还是安装一下比较好，在inter fortran compiler 2013安装里边我也找到fftw3.f这个文件了，怕出错还没尝试)

1.cd /home/software

2.tar zxvf fftw-

3.3.3.tar.gz

3.cd fftw-3.3.3

4. ./configure --prefix=/home/software/fftw

5.make

6.make install

7.把fftw-3.3.3/api/fftw3.f拷贝到V ASP.5.2文件夹下

四.安装openmpi

1. cd /home/software

2. tar openmpi-1.8.tar.gz

3.cd ~

4.source .bashrc

5.cd /home/software/openmpi-1.8

4. ./configure --prefix=/home/software/openmpi1.8 CC=icc CXX=icpc F77=ifort FC=ifort

（若不加CC=icc CXX=icpc F77=ifort FC=ifort ，则用gcc编译）

5.make

6.make install6.

7.在openmpi1.8目录下新建一个openmpi.sh ，内容如下，目录自改

export PATH=/home/software/openmpi1.8/bin:$PATH

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH: /home/software/openmpi1.8/lib:$LD_LIBRARY_PATH export MANPATH=/home/software/openmpi1.8/share/man:$MANPATH

8.然后在.bashrc最后插入source /home/software/openmpi1.8/openmpi.sh

9.cd ~

10.source .bashrc

11.which mpirun

应显示/home/software/openmpi1.8/bin/mpirun 之类

12. cd /home/software/openmpi-1.8/examples

make

mpirun -np 2 hello_c （2为双核）

应出现：

Hello, world, I am 0 of 2

Hello, world, I am 1 of 2

五.安装vasp 5.2

1.cd /home/software

2.tar zxvf vasp.5.lib.tar.gz

3.cd vasp.5.lib

4.把fftw/api/fftw3.f拷贝到V ASP.

5.2文件夹下

5.修改vasp.5.lib 下的makefile.linux_ifc_P4文件，FC=ifc改为FC=ifort

FFLAGS = -O0 -FI 改为FFLAGS = -O2 –FI

6.cd ~

7.source .bashrc

8. cp makefile.linux_ifc_P4 makefile

9. make（成功应生成libdmy.a)

10.修改5.2的makefile.linux_ifc_P4

在最上边添加mkl和fftw的绝对路径

MKLROOT=/opt/intel/composer_xe_2013.2.146/mkl

FFTWROOT=/opt/intel/composer_xe_2013.2.146/mkl/include/fftw

（没有提到的可保持原样，同个位置的blas 和lapack注意注释掉其它的同类项）

FC=ifc 改为FC=ifort

OFLAG=-O3 改为OFLAG=-O3 -xhost -ip –funroll -loops

BLAS=$(MKLROOT)/lib/intel64/libmkl_blas95_lp64.a

LAPACK=$(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a

FFT3D = fftw3d.o fft3dlib.o /home/txc/install/fftw-3.3.4/lib/libfftw3.a

FC=mpif77 改为FC=mpif90

去掉以下代码的#

FCL=$(FC)

CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \

-Dkind8 -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \ 改为-DCACHE_SIZE=16000 -DPGF90 -Davoidalloc \

LIB = -L../vasp.5.lib -ldmy \

../vasp.5.lib/linpack_double.o \

$(SCA) $(LAPACK) $(BLAS)

FFT3D = fftmpi.o fftmpi_map.o fftw3d.o fft3dlib.o /home/software/ fftw/lib/libfftw3.a

cp makefile.linux_ifc_P4 makefile

make（成功应生成名为vasp 的可执行程序)

六.vasp5.2的makefile

MKLROOT=/opt/intel/composer_xe_2013.2.146/mkl

FFTWROOT=/opt/intel/composer_xe_2013.2.146/mkl/include/fftw

.SUFFIXES: .inc .f .f90 .F

#----------------------------------------------------------------------- # Makefile for Intel Fortran compiler for Pentium/Athlon/Opteron

# bases systems

# we recommend this makefile for both Intel as well as AMD systems

# for AMD based systems appropriate BLAS and fftw libraries are

# however mandatory (whereas they are optional for Intel platforms)

# The makefile was tested only under Linux on Intel and AMD platforms

# the following compiler versions have been tested:

# - ifc.7.1 works stable somewhat slow but reliably

# - ifc.8.1 fails to compile the code properly

# - ifc.9.1 recommended (both for 32 and 64 bit)

# - ifc.10.1 partially recommended (both for 32 and 64 bit)

# tested build 20080312 Package ID: l_fc_p_10.1.015

# the gamma only mpi version can not be compiles

# using ifc.10.1

# it might be required to change some of library pathes, since

# LINUX installation vary a lot

# Hence check ***ALL*** options in this makefile very carefully

#----------------------------------------------------------------------- #

# BLAS must be installed on the machine

# there are several options:

# 1) very slow but works:

# retrieve the lapackage from https://www.sodocs.net/doc/df11778178.html,

# and compile the blas routines (BLAS/SRC directory)

# please use g77 or f77 for the compilation. When I tried to

# use pgf77 or pgf90 for BLAS, VASP hang up when calling

# ZHEEV (however this was with lapack 1.1 now I use lapack 2.0)

# 2) more desirable: get an optimized BLAS

# the two most reliable packages around are presently:

# 2a) Intels own optimised BLAS (PIII, P4, PD, PC2, Itanium)

# https://www.sodocs.net/doc/df11778178.html,/software/products/mkl/

# this is really excellent, if you use Intel CPU's

# 2b) probably fastest SSE2 (4 GFlops on P4, 2.53 GHz, 16 GFlops PD,

# around 30 GFlops on Quad core)

# Kazushige Goto's BLAS

# https://www.sodocs.net/doc/df11778178.html,/users/kgoto/signup_first.html

# https://www.sodocs.net/doc/df11778178.html,/resources/software/

#-----------------------------------------------------------------------

# all CPP processed fortran files have the extension .f90

SUFFIX=.f90

#-----------------------------------------------------------------------

# fortran compiler and linker

#-----------------------------------------------------------------------

FC=mpiifort -I${FFTWROOT}

# fortran linker

FCL=$(FC)

#-----------------------------------------------------------------------

# whereis CPP ?? (I need CPP, can't use gcc with proper options)

# that's the location of gcc for SUSE 5.3

# CPP_ = /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C

# that's probably the right line for some Red Hat distribution:

# CPP_ = /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C

# SUSE X.X, maybe some Red Hat distributions:

CPP_ = ./preprocess <$*.F |/usr/bin/cpp -P -C -traditional >$*$(SUFFIX)

#-----------------------------------------------------------------------

# possible options for CPP:

# NGXhalf charge density reduced in X direction

# wNGXhalf gamma point only reduced in X direction

# avoidalloc avoid ALLOCATE if possible

# PGF90 work around some for some PGF90 / IFC bugs

# CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD

# RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (depends on used BLAS) # RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (depends on used BLAS) # tbdyn MD package of Tomas Bucko

#-----------------------------------------------------------------------

#CPP = $(CPP_) -DHOST=\"LinuxIFC\" \

-DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \

# -DRPROMU_DGEMV -DRACCMU_DGEMV

#----------------------------------------------------------------------- # general fortran flags (there must a trailing blank on this line)

# byterecl is strictly required for ifc, since otherwise

# the WAVECAR file becomes huge

#----------------------------------------------------------------------- FFLAGS = -FR -lowercase -assume byterecl

#----------------------------------------------------------------------- # optimization

# we have tested whether higher optimisation improves performance

# -axK SSE1 optimization, but also generate code executable on all mach. # xK improves performance somewhat on XP, and a is required in order # to run the code on older Athlons as well

# -xW SSE2 optimization

# -axW SSE2 optimization, but also generate code executable on all mach. # -tpp6 P3 optimization

# -tpp7 P4 optimization

#-----------------------------------------------------------------------

# ifc.9.1, ifc.10.1 recommended

OFLAG=-O3 -ip -ftz -xHOST -axAVX

OFLAG_HIGH = $(OFLAG)

OBJ_HIGH =

OBJ_NOOPT =

DEBUG = -FR -O0

INLINE = $(OFLAG)

#----------------------------------------------------------------------- # the following lines specify the position of BLAS and LAPACK

# VASP works fastest with the libgoto library

# so that's what we recommend

#-----------------------------------------------------------------------

# mkl.10.0

# set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines

BLAS=$(MKLROOT)/lib/intel64/libmkl_blas95_lp64.a

LAPACK=$(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a

# even faster for VASP Kazushige Goto's BLAS

# https://www.sodocs.net/doc/df11778178.html,/users/kgoto/signup_first.html

# parallel goto version requires sometimes -libverbs

#BLAS= /opt/libs/libgoto/libgoto.so

# LAPACK, simplest use vasp.5.lib/lapack_double

LAPACK= ../vasp.5.lib/lapack_double.o

# use the mkl Intel lapack

#LAPACK= -lmkl_lapack

#-----------------------------------------------------------------------

LIB = -L../vasp.5.lib -ldmy \

../vasp.5.lib/linpack_double.o $(LAPACK) \

$(BLAS)

# options for linking, nothing is required (usually)

LINK = -Wl,--start-group\

$(MKLROOT)/lib/intel64/libmkl_intel_lp64.a\

$(MKLROOT)/lib/intel64/libmkl_core.a\

$(MKLROOT)/lib/intel64/libmkl_intel_thread.a\

-Wl,--end-group\

-lpthread -liomp5 -lmpi -lm

#-----------------------------------------------------------------------

# fft libraries:

# VASP.5.2 can use fftw.3.1.X (https://www.sodocs.net/doc/df11778178.html,)

# since this version is faster on P4 machines, we recommend to use it

#-----------------------------------------------------------------------

FFT3D = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o

# alternatively: fftw.3.1.X is slighly faster and should be used if available #FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a

#=======================================================================

# MPI section, uncomment the following lines until

# general rules and compile lines

# presently we recommend OPENMPI, since it seems to offer better

# performance than lam or mpich

# !!! Please do not send me any queries on how to install MPI, I will

# certainly not answer them !!!!

#=======================================================================

#-----------------------------------------------------------------------

# fortran linker for mpi

#-----------------------------------------------------------------------

FC=mpif90

FCL=$(FC)

#-----------------------------------------------------------------------

# additional options for CPP in parallel version (see also above):

# NGZhalf charge density reduced in Z direction

# wNGZhalf gamma point only reduced in Z direction

# scaLAPACK use scaLAPACK (usually slower on 100 Mbit Net)

# avoidalloc avoid ALLOCATE if possible

# PGF90 work around some for some PGF90 / IFC bugs

# CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD

# RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (depends on used BLAS)

# RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (depends on used BLAS)

# tbdyn MD package of Tomas Bucko

#-----------------------------------------------------------------------

CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \

-Dkind8 -DCACHE_SIZE=16000 -DPGF90 -Davoidalloc -DNGZhalf \

-DMPI_BLOCK=8000 -DRPROMU_DGEMV -DRACCMU_DGEMV

#-----------------------------------------------------------------------

# location of SCALAPACK

# if you do not use SCALAPACK simply leave that section commented out

#-----------------------------------------------------------------------

#BLACS=$(HOME)/archives/SCALAPACK/BLACS/

#SCA_=$(HOME)/archives/SCALAPACK/SCALAPACK

#SCA= $(SCA_)/libscalapack.a \

# $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a

SCA=

#-----------------------------------------------------------------------

# libraries for mpi

#-----------------------------------------------------------------------

LIB = -L../vasp.5.lib -ldmy \

../vasp.5.lib/linpack_double.o $(LAPACK) \

$(SCA) $(BLAS)

# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller

FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o

# alternatively: fftw.3.1.X is slighly faster and should be used if available

#FFT3D = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a

#-----------------------------------------------------------------------

# general rules and compile lines

#-----------------------------------------------------------------------

BASIC= symmetry.o symlib.o lattlib.o random.o

SOURCE= base.o mpi.o smart_allocate.o xml.o \

constant.o jacobi.o main_mpi.o scala.o \

asa.o lattice.o poscar.o ini.o mgrid.o xclib.o vdw_nl.o xclib_grad.o \

radial.o pseudo.o gridq.o ebs.o \

mkpoints.o wave.o wave_mpi.o wave_high.o \

$(BASIC) nonl.o nonlr.o nonl_high.o dfast.o choleski2.o \

mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o \

constrmag.o cl_shift.o relativistic.o LDApU.o \

paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o rhfatm.o paw.o \

mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o pot.o \ dos.o elf.o tet.o tetweight.o hamil_rot.o \

steep.o chain.o dyna.o sphpro.o us.o core_rel.o \

aedens.o wavpre.o wavpre_noio.o broyden.o \

dynbr.o rmm-diis.o reader.o writer.o tutor.o xml_writer.o \

brent.o stufak.o fileio.o opergrid.o stepver.o \

chgloc.o fast_aug.o fock.o mkpoints_change.o sym_grad.o \

mymath.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \ hamil_high.o nmr.o pead.o mlwf.o subrot.o subrot_scf.o \

force.o pwlhf.o gw_model.o optreal.o davidson.o david_inner.o \

electron.o rot.o electron_all.o shm.o pardens.o paircorrection.o \

optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o \

hamil_lr.o rmm-diis_lr.o subrot_cluster.o subrot_lr.o \

lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o \

linear_optics.o linear_response.o \

setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \

ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o \

ump2.o bse_te.o bse.o acfdt.o chi.o sydmat.o dmft.o \

rmm-diis_mlr.o linear_response_NMR.o

vasp: $(SOURCE) $(FFT3D) $(INC) main.o

rm -f vasp

$(FCL) -o vasp main.o $(SOURCE) $(FFT3D) $(LIB) $(LINK)

makeparam: $(SOURCE) $(FFT3D) makeparam.o main.F $(INC)

$(FCL) -o makeparam $(LINK) makeparam.o $(SOURCE) $(FFT3D) $(LIB)

zgemmtest: zgemmtest.o base.o random.o $(INC)

$(FCL) -o zgemmtest $(LINK) zgemmtest.o random.o base.o $(LIB)

dgemmtest: dgemmtest.o base.o random.o $(INC)

$(FCL) -o dgemmtest $(LINK) dgemmtest.o random.o base.o $(LIB)

ffttest: base.o smart_allocate.o mpi.o mgrid.o random.o ffttest.o $(FFT3D) $(INC) $(FCL) -o ffttest $(LINK) ffttest.o mpi.o mgrid.o random.o smart_allocate.o base.o $(FFT3D) $(LIB)

kpoints: $(SOURCE) $(FFT3D) makekpoints.o main.F $(INC)

$(FCL) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT3D) $(LIB)

clean:

-rm -f *.g *.f *.o *.L *.mod ; touch *.F

main.o: main$(SUFFIX)

$(FC) $(FFLAGS)$(DEBUG) $(INCS) -c main$(SUFFIX)

xcgrad.o: xcgrad$(SUFFIX)

$(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcgrad$(SUFFIX)

xcspin.o: xcspin$(SUFFIX)

$(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcspin$(SUFFIX)

makeparam.o: makeparam$(SUFFIX)

$(FC) $(FFLAGS)$(DEBUG) $(INCS) -c makeparam$(SUFFIX)

makeparam$(SUFFIX): makeparam.F main.F

# MIND: I do not have a full dependency list for the include

# and MODULES: here are only the minimal basic dependencies

# if one strucuture is changed then touch_dep must be called

# with the corresponding name of the structure

base.o: base.inc base.F

mgrid.o: mgrid.inc mgrid.F

constant.o: constant.inc constant.F

lattice.o: lattice.inc lattice.F

setex.o: setexm.inc setex.F

pseudo.o: pseudo.inc pseudo.F

poscar.o: poscar.inc poscar.F

mkpoints.o: mkpoints.inc mkpoints.F

wave.o: wave.F

nonl.o: nonl.inc nonl.F

nonlr.o: nonlr.inc nonlr.F

$(OBJ_HIGH):

$(CPP)

$(FC) $(FFLAGS) $(OFLAG_HIGH) $(INCS) -c $*$(SUFFIX)

$(OBJ_NOOPT):

$(CPP)

$(FC) $(FFLAGS) $(INCS) -c $*$(SUFFIX)

fft3dlib_f77.o: fft3dlib_f77.F

$(CPP)

$(F77) $(FFLAGS_F77) -c $*$(SUFFIX)

.F.o:

$(CPP)

$(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)

.F$(SUFFIX):

$(CPP)

$(SUFFIX).o:

$(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)

# special rules

#----------------------------------------------------------------------- # these special rules are cummulative (that is once failed

# in one compiler version, stays in the list forever)

# -tpp5|6|7 P, PII-PIII, PIV

# -xW use SIMD (does not pay of on PII, since fft3d uses double prec)

# all other options do no affect the code performance since -O1 is used

fft3dlib.o : fft3dlib.F

$(CPP)

$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)

fft3dfurth.o : fft3dfurth.F

$(CPP)