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0502114073

木虫 (正式写手)

应助: 0 (幼儿园)
金币: 4710.3
散金: 2559
红花: 9
帖子: 381
在线: 525小时
虫号: 881239
注册: 2009-10-23
专业: 理论和计算化学

[求助] 安装编译VASP出错求各位前辈帮帮忙指点一下已有4人参与

小弟菜鸟一只，最近在装学VASP。用的ubentu系统，ifc2011.9.293， inter里的mkl数学库，fftw3.1.2，vasp.5.lib已经编译成功生成libdmy.a
但是在编译vasp.5.2.12的时候总是出错。错误如下
main.o: In function `MAIN__':
main.f90:(.text+0x3fa5): undefined reference to `rdatab_'
main.f90:(.text+0x20ef8): undefined reference to `rdatab_'
main.f90:(.text+0x2121b): undefined reference to `rdatab_'
main.f90:(.text+0x24233): undefined reference to `wforce_'
main.f90:(.text+0x26b08): undefined reference to `rdatab_'
main.f90:(.text+0x39198): undefined reference to `wforce_'
main.f90:(.text+0x39e76): undefined reference to `wforce_'
main.f90:(.text+0x3a373): undefined reference to `wforce_'
main.f90:(.text+0x3afff): undefined reference to `wforce_'
main.f90:(.text+0x3e5f5): undefined reference to `wforce_'
main.f90:(.text+0x3f208): undefined reference to `reopen_'
main.f90:(.text+0x3fc62): undefined reference to `reopen_'
main.f90:(.text+0x404f5): undefined reference to `wforce_'
xml.o: In function `vaspxml_mp_xml_flush_':
xml.f90:(.text+0x22): undefined reference to `wforce_'
poscar.o: In function `poscar_mp_rd_poscar_head_':
poscar.f90:(.text+0x6c6): undefined reference to `nitems_'
poscar.f90:(.text+0xb97): undefined reference to `nitems_'
poscar.f90:(.text+0xd2b): undefined reference to `nitems_'
poscar.f90:(.text+0xfc1): undefined reference to `nitems_'
poscar.f90:(.text+0x13ac): undefined reference to `nitems_'
poscar.o:poscar.f90:(.text+0x193f): more undefined references to `nitems_' follow
poscar.o: In function `poscar_mp_outpos_trail_':
poscar.f90:(.text+0x708c): undefined reference to `reopen_'
pseudo.o: In function `pseudo_mp_rdpars_':
pseudo.f90:(.text+0x9e94): undefined reference to `length_'
constrmag.o: In function `constrained_m_modular_mp_constrained_m_reader_':
constrmag.f90:(.text+0x229): undefined reference to `rdatab_'
constrmag.f90:(.text+0x5ab): undefined reference to `rdatab_'
constrmag.f90:(.text+0xd14): undefined reference to `rdatab_'
constrmag.f90:(.text+0xf0a): undefined reference to `rdatab_'
cl_shift.o: In function `cl_mp_init_cl_shift_':
cl_shift.f90:(.text+0x12b89): undefined reference to `rdatab_'
cl_shift.o:cl_shift.f90:(.text+0x12d1b): more undefined references to `rdatab_' follow
metagga.o: In function `setxcmeta_mp_xc_meta_reader_':
metagga.f90:(.text+0x232): undefined reference to `strip_'
metagga.f90:(.text+0x243): undefined reference to `upper_'
metagga.f90:(.text+0x4f4): undefined reference to `rdatab_'
metagga.f90:(.text+0x654): undefined reference to `rdatab_'
metagga.f90:(.text+0x807): undefined reference to `rdatab_'
metagga.f90:(.text+0xd98): undefined reference to `rdatab_'
metagga.f90:(.text+0x1073): undefined reference to `rdatab_'
metagga.o:metagga.f90:(.text+0x11a3): more undefined references to `rdatab_' follow
core_rel.o: In function `core_rel_mp_init_core_rel_':
core_rel.f90:(.text+0x3fff2): undefined reference to `strip_'
core_rel.f90:(.text+0x4015a): undefined reference to `rdatab_'
core_rel.f90:(.text+0x402f9): undefined reference to `rdatab_'
core_rel.f90:(.text+0x40498): undefined reference to `rdatab_'
core_rel.f90:(.text+0x4063b): undefined reference to `rdatab_'
core_rel.f90:(.text+0x407e1): undefined reference to `rdatab_'
core_rel.o:core_rel.f90:(.text+0x4092c): more undefined references to `rdatab_' follow
reader.o: In function `reader_':
reader.f90:(.text+0x27e): undefined reference to `strip_'
reader.f90:(.text+0x397): undefined reference to `rdatab_'
reader.f90:(.text+0x529): undefined reference to `rdatab_'
reader.f90:(.text+0x6f9): undefined reference to `rdatab_'
reader.f90:(.text+0x792): undefined reference to `strip_'
reader.f90:(.text+0x7a3): undefined reference to `lower_'
reader.f90:(.text+0x8d3): undefined reference to `rdatab_'
reader.f90:(.text+0xa7c): undefined reference to `rdatab_'
reader.f90:(.text+0xb6b): undefined reference to `strip_'
reader.f90:(.text+0xb7c): undefined reference to `lower_'
reader.f90:(.text+0x112b): undefined reference to `rdatab_'
reader.f90:(.text+0x12e0): undefined reference to `rdatab_'
reader.f90:(.text+0x1472): undefined reference to `rdatab_'
reader.f90:(.text+0x1604): undefined reference to `rdatab_'
reader.f90:(.text+0x1799): undefined reference to `rdatab_'
reader.o:reader.f90:(.text+0x1931): more undefined references to `rdatab_' follow
reader.o: In function `reader_':
reader.f90:(.text+0xcd6b): undefined reference to `strip_'
reader.f90:(.text+0xcf91): undefined reference to `rdatab_'
writer.o: In function `writer_mp_writer_reader_':
writer.f90:(.text+0x16c): undefined reference to `rdatab_'
writer.f90:(.text+0x2fc): undefined reference to `rdatab_'
tutor.o: In function `vtutor_':
tutor.f90:(.text+0x94): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readni_':
fileio.f90:(.text+0x7a04): undefined reference to `nitems_'
fileio.f90:(.text+0x7a5f): undefined reference to `subwrd_'
fileio.f90:(.text+0x7a87): undefined reference to `chkint_'
fileio.f90:(.text+0x7b0e): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readch_':
fileio.f90:(.text+0x816e): undefined reference to `nitems_'
fileio.f90:(.text+0x81d6): undefined reference to `subwrd_'
fileio.f90:(.text+0x81fe): undefined reference to `chkint_'
fileio.f90:(.text+0x828c): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readpot_':
fileio.f90:(.text+0x9f59): undefined reference to `nitems_'
fileio.f90:(.text+0x9fcd): undefined reference to `subwrd_'
fileio.f90:(.text+0x9ff5): undefined reference to `chkint_'
fileio.f90:(.text+0xa083): undefined reference to `strip_'
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0x22e): undefined reference to `rdatab_'
fock.f90:(.text+0x3fc): undefined reference to `rdatab_'
fock.f90:(.text+0x5ab): undefined reference to `rdatab_'
fock.f90:(.text+0x75f): undefined reference to `rdatab_'
fock.f90:(.text+0x8f5): undefined reference to `rdatab_'
fock.o:fock.f90:(.text+0xa8b): more undefined references to `rdatab_' follow
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0x1282): undefined reference to `strip_'
fock.f90:(.text+0x1293): undefined reference to `upper_'
fock.f90:(.text+0x13a6): undefined reference to `rdatab_'
fock.f90:(.text+0x1531): undefined reference to `rdatab_'
fock.f90:(.text+0x16bc): undefined reference to `rdatab_'
fock.f90:(.text+0x1847): undefined reference to `rdatab_'
fock.f90:(.text+0x19d2): undefined reference to `rdatab_'
fock.o:fock.f90:(.text+0x1b68): more undefined references to `rdatab_' follow
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0x4fa9): undefined reference to `strip_'
fock.f90:(.text+0x4fba): undefined reference to `lower_'
fock.f90:(.text+0x5261): undefined reference to `rdatab_'
fock.f90:(.text+0x53de): undefined reference to `rdatab_'
fock.f90:(.text+0x5567): undefined reference to `rdatab_'
fock.o: In function `fock_mp_setup_fock_':
fock.f90:(.text+0x6c00): undefined reference to `wforce_'
dynconstr.o: In function `dynconstr_mp_step_tb_':
dynconstr.f90:(.text+0x2a69): undefined reference to `wforce_'
dynconstr.f90:(.text+0x2f76): undefined reference to `rdatab_'
dynconstr.f90:(.text+0x3083): undefined reference to `rdatab_'
dynconstr.f90:(.text+0x3c6e): undefined reference to `rdatab_'
dynconstr.f90:(.text+0x3ddb): undefined reference to `rdatab_'
dynconstr.f90:(.text+0x3f70): undefined reference to `rdatab_'
dynconstr.o:dynconstr.f90:(.text+0x40f4): more undefined references to `rdatab_' follow
subrot_scf.o: In function `subrotscf_mp_subrot_scf_':
subrot_scf.f90:(.text+0x5dee): undefined reference to `wforce_'
subrot_scf.o: In function `subrotscf_mp_setup_subrot_scf_':
subrot_scf.f90:(.text+0xb3d0): undefined reference to `rdatab_'
gw_model.o: In function `gw_model_mp_gwdynsm1_ij_':
gw_model.f90:(.text+0x1cd4): undefined reference to `rdatab_'
electron.o: In function `elmin_':
electron.f90:(.text+0x3ff5): undefined reference to `wforce_'
electron.f90:(.text+0x50be): undefined reference to `rdatab_'
electron.f90:(.text+0x7329): undefined reference to `wforce_'
electron_all.o: In function `elmin_all_':
electron_all.f90:(.text+0x6212): undefined reference to `wforce_'
electron_all.f90:(.text+0x6f79): undefined reference to `rdatab_'
electron_all.f90:(.text+0x8b24): undefined reference to `wforce_'
pardens.o: In function `pardens_mp_parchg_':
pardens.f90:(.text+0x467): undefined reference to `wforce_'
pardens.f90:(.text+0xb2e): undefined reference to `wforce_'
pardens.f90:(.text+0x1020): undefined reference to `clean_'
pardens.f90:(.text+0x102c): undefined reference to `nxtfru_'
pardens.f90:(.text+0x1113): undefined reference to `clean_'
pardens.f90:(.text+0x111c): undefined reference to `nxtfru_'
pardens.f90:(.text+0x14fc): undefined reference to `nxtfru_'
pardens.f90:(.text+0x284f): undefined reference to `wforce_'
pardens.f90:(.text+0x530e): undefined reference to `wforce_'
pardens.f90:(.text+0x54ed): undefined reference to `wforce_'
pardens.f90:(.text+0x55a3): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_read_pard_':
pardens.f90:(.text+0x60f4): undefined reference to `wforce_'
pardens.f90:(.text+0x6313): undefined reference to `nxtfru_'
pardens.f90:(.text+0x6658): undefined reference to `rdatab_'
pardens.f90:(.text+0x675c): undefined reference to `rdatab_'
pardens.f90:(.text+0x6bb6): undefined reference to `wforce_'
pardens.f90:(.text+0x6ca9): undefined reference to `rdatab_'
pardens.f90:(.text+0x740c): undefined reference to `rdatab_'
pardens.f90:(.text+0x7967): undefined reference to `wforce_'
pardens.f90:(.text+0x7a22): undefined reference to `wforce_'
pardens.f90:(.text+0x7ad3): undefined reference to `wforce_'
pardens.f90:(.text+0x7bb6): undefined reference to `rdatab_'
pardens.f90:(.text+0x80c9): undefined reference to `wforce_'
pardens.f90:(.text+0x81a5): undefined reference to `rdatab_'
pardens.f90:(.text+0x826e): undefined reference to `wforce_'
pardens.f90:(.text+0x834a): undefined reference to `rdatab_'
pardens.f90:(.text+0x8413): undefined reference to `wforce_'
pardens.f90:(.text+0x859d): undefined reference to `rdatab_'
pardens.f90:(.text+0x8ccb): undefined reference to `wforce_'
pardens.f90:(.text+0x8dc1): undefined reference to `rdatab_'
pardens.f90:(.text+0x95e3): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_write_eigv_':
pardens.f90:(.text+0x9a2e): undefined reference to `wforce_'
paircorrection.o: In function `pair_correction_':
paircorrection.f90:(.text+0x1fe): undefined reference to `rdatab_'
optics.o: In function `calc_nabij_':
optics.f90:(.text+0x11d): undefined reference to `rdatab_'
optics.f90:(.text+0x2e7): undefined reference to `rdatab_'
optics.f90:(.text+0x505): undefined reference to `rdatab_'
optics.f90:(.text+0x6e9): undefined reference to `rdatab_'
elpol.o:elpol.f90:(.text+0x1d92): more undefined references to `rdatab_' follow
elinear_response.o: In function `mlrf_main_mp_lrf_main_':
elinear_response.f90:(.text+0x5d07): undefined reference to `wforce_'
elinear_response.f90:(.text+0x11ec4): undefined reference to `wforce_'
elinear_response.o: In function `mlrf_main_mp_lrf_rphi_':
elinear_response.f90:(.text+0x13af3): undefined reference to `wforce_'
elinear_response.f90:(.text+0x154e3): undefined reference to `wforce_'
elinear_response.o: In function `mlrf_main_mp_lr_reader_':
elinear_response.f90:(.text+0x18fae): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x19153): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x192ac): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x1944a): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x195e8): undefined reference to `rdatab_'
elinear_response.o:elinear_response.f90:(.text+0x19786): more undefined references to `rdatab_' follow
ilinear_response.o: In function `lri_main_mp_lr_main_':
ilinear_response.f90:(.text+0x5f8e): undefined reference to `wforce_'
ilinear_response.f90:(.text+0x13dc2): undefined reference to `wforce_'
linear_optics.o: In function `mlr_optic_mp_lr_optic_':
linear_optics.f90:(.text+0xd53): undefined reference to `wforce_'
linear_response.o: In function `mlr_main_mp_lr_skeleton_':
linear_response.f90:(.text+0x3d1f): undefined reference to `wforce_'
linear_response.f90:(.text+0x4bce): undefined reference to `wforce_'
linear_response.o:linear_response.f90:(.text+0x57c8): more undefined references to `wforce_' follow
wannier.o: In function `wannier_mp_wannier_reader_':
wannier.f90:(.text+0x16d): undefined reference to `rdatab_'
electron_OEP.o: In function `elmin_oep_':
electron_OEP.f90:(.text+0x4038): undefined reference to `wforce_'
electron_OEP.f90:(.text+0x4b5f): undefined reference to `rdatab_'
electron_OEP.f90:(.text+0x6c2d): undefined reference to `wforce_'
electron_lhf.o: In function `elmin_lhf_':
electron_lhf.f90:(.text+0x3e6b): undefined reference to `wforce_'
electron_lhf.f90:(.text+0x496b): undefined reference to `rdatab_'
electron_lhf.f90:(.text+0x60df): undefined reference to `wforce_'
wave_cacher.o: In function `wave_cacher_mp_eddiag_gw_':
wave_cacher.f90:(.text+0x551c): undefined reference to `rdatab_'
bse.o: In function `bse_mp_calculate_bse_':
bse.f90:(.text+0x2b79): undefined reference to `wforce_'
bse.f90:(.text+0x4334): undefined reference to `wforce_'
chi.o: In function `xi_mp_response_reader_':
chi.f90:(.text+0x16e): undefined reference to `rdatab_'
chi.f90:(.text+0x1ff): undefined reference to `strip_'
chi.f90:(.text+0x210): undefined reference to `lower_'
chi.f90:(.text+0x221): undefined reference to `length_'
chi.f90:(.text+0x74c): undefined reference to `rdatab_'
chi.f90:(.text+0x90b): undefined reference to `rdatab_'
chi.f90:(.text+0xaab): undefined reference to `rdatab_'
chi.f90:(.text+0xbe2): undefined reference to `rdatab_'
chi.f90:(.text+0xd70): undefined reference to `rdatab_'
chi.o:chi.f90:(.text+0xf08): more undefined references to `rdatab_' follow
chi.o: In function `xi_mp_calculate_xi_':
chi.f90:(.text+0xcb2f): undefined reference to `wforce_'
chi.f90:(.text+0x1055c): undefined reference to `wforce_'
chi.o: In function `xi_mp_set_gw_from_algo_':
chi.f90:(.text+0x298fe): undefined reference to `strip_'
chi.f90:(.text+0x2990b): undefined reference to `lower_'
chi.f90:(.text+0x29918): undefined reference to `length_'
linear_response_NMR.o: In function `mlr_main_nmr_mp_mlr_b_main_':
linear_response_NMR.f90:(.text+0x6a87): undefined reference to `wforce_'
linear_response_NMR.f90:(.text+0x91a1): undefined reference to `wforce_'
linear_response_NMR.o: In function `mlr_main_nmr_mp_mlr_psi_response_empty_':
linear_response_NMR.f90:(.text+0x191e5): undefined reference to `wforce_'
linear_response_NMR.f90:(.text+0x19615): undefined reference to `wforce_'
linear_response_NMR.o: In function `mlr_main_nmr_mp_mlr_psi_response_lq_':
linear_response_NMR.f90:(.text+0x290fa): undefined reference to `wforce_'
linear_response_NMR.o:linear_response_NMR.f90:(.text+0x29529): more undefined references to `wforce_' follow
make: *** [vasp] 错误 1

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1楼2014-01-19 20:05:15

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

0502114073

木虫 (正式写手)

应助: 0 (幼儿园)
金币: 4710.3
散金: 2559
红花: 9
帖子: 381
在线: 525小时
虫号: 881239
注册: 2009-10-23
专业: 理论和计算化学

这是我的makefile文件
.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 ftp.netlib.org
# 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)
#    http://developer.intel.com/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
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
# http://www.tacc.utexas.edu/resources/software/
#
#-----------------------------------------------------------------------

# all CPP processed fortran files have the extension .f90
SUFFIX=.f90

#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
FC=ifort
# 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=-O2 -ip -ftz

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=-L/opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread

# even faster for VASP Kazushige Goto's BLAS
# http://www.cs.utexas.edu/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 =

#-----------------------------------------------------------------------
# fft libraries:
# VASP.5.2 can use fftw.3.1.X (http://www.fftw.org)
# since this version is faster on P4 machines, we recommend to use it
#-----------------------------------------------------------------------

#FFT3D = fft3dfurth.o fft3dlib.o

# alternatively: fftw.3.1.X is slighly faster and should be used if available
FFT3D = fftw3d.o fft3dlib.o /opt/fftw/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=mpif77
#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 \
#    -DCACHE_SIZE=4000 -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)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

fftw3d.o : fftw3d.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

wave_high.o : wave_high.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

radial.o : radial.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

symlib.o : symlib.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

symmetry.o : symmetry.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

wave_mpi.o : wave_mpi.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

wave.o : wave.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

dynbr.o : dynbr.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

asa.o : asa.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

broyden.o : broyden.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)

us.o : us.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

LDApU.o : LDApU.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)