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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Vasp&MedeA » VASP编译错误
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heechao

至尊木虫 (著名写手)

[求助] VASP编译错误 已有2人参与

在编译VASP的时候出现了如下错误，估计大概是MPI的问题，请问该如何设置呀？
在.bashrc里面添加了这么一行，但是还是这样的错误：source /opt/intel/impi/4.1.0.024/ia32/bin/mpivars.sh
main.o: In function `MAIN__':
main.f90:(.text+0x39d15): undefined reference to `mpi_barrier_'
mpi.o: In function `mpimy_mp_m_divide_':
mpi.f90:(.text+0x15c): undefined reference to `mpi_cart_create_'
mpi.f90:(.text+0x19d): undefined reference to `mpi_cart_sub_'
mpi.f90:(.text+0x1dc): undefined reference to `mpi_cart_sub_'
mpi.f90:(.text+0x2bf): undefined reference to `mpi_abort_'
mpi.f90:(.text+0x363): undefined reference to `mpi_abort_'
mpi.f90:(.text+0x408): undefined reference to `mpi_abort_'
mpi.o: In function `m_send_i_':
mpi.f90:(.text+0x466): undefined reference to `mpi_send_'
mpi.f90:(.text+0x4e8): undefined reference to `mpi_abort_'
mpi.o: In function `m_recv_i_':
mpi.f90:(.text+0x549): undefined reference to `mpi_recv_'
mpi.f90:(.text+0x5cc): undefined reference to `mpi_abort_'
mpi.o: In function `m_send_z_':
mpi.f90:(.text+0x636): undefined reference to `mpi_send_'
mpi.f90:(.text+0x6b8): undefined reference to `mpi_abort_'
mpi.o: In function `m_recv_z_':
mpi.f90:(.text+0x719): undefined reference to `mpi_recv_'
mpi.f90:(.text+0x79c): undefined reference to `mpi_abort_'
mpi.o: In function `m_send_d_':
mpi.f90:(.text+0x806): undefined reference to `mpi_send_'
mpi.f90:(.text+0x888): undefined reference to `mpi_abort_'
mpi.o: In function `m_recv_d_':
mpi.f90:(.text+0x8e9): undefined reference to `mpi_recv_'
mpi.f90:(.text+0x96c): undefined reference to `mpi_abort_'
mpi.o: In function `m_sum_i_':
mpi.f90:(.text+0xa7f): undefined reference to `mpi_allreduce_'
mpi.f90:(.text+0xcbd): undefined reference to `mpi_abort_'
mpi.o: In function `m_max_i_':
mpi.f90:(.text+0xe3f): undefined reference to `mpi_allreduce_'
mpi.f90:(.text+0x107d): undefined reference to `mpi_abort_'
mpi.o: In function `m_max_d_':
mpi.f90:(.text+0x11e6): undefined reference to `mpi_allreduce_'
mpi.f90:(.text+0x12da): undefined reference to `mpi_abort_'
mpi.o: In function `m_sumb_d_':
mpi.f90:(.text+0x1446): undefined reference to `mpi_allreduce_'
mpi.f90:(.text+0x153a): undefined reference to `mpi_abort_'
mpi.o: In function `m_sumb_s_':
mpi.f90:(.text+0x16a6): undefined reference to `mpi_allreduce_'
mpi.f90:(.text+0x179a): undefined reference to `mpi_abort_'
mpi.o: In function `m_sum_s_':
mpi.f90:(.text+0x198a): undefined reference to `mpi_allreduce_'
mpi.f90:(.text+0x1c0c): undefined reference to `mpi_abort_'
mpi.o: In function `m_sumb_z_':
mpi.f90:(.text+0x1d9e): undefined reference to `mpi_allreduce_'
mpi.f90:(.text+0x1e99): undefined reference to `mpi_abort_'
mpi.o: In function `m_bcast_i_':
mpi.f90:(.text+0x1f96): undefined reference to `mpi_bcast_'
mpi.f90:(.text+0x1fb3): undefined reference to `mpi_barrier_'
mpi.f90:(.text+0x2042): undefined reference to `mpi_abort_'
mpi.o: In function `m_bcast_l_':
mpi.f90:(.text+0x2126): undefined reference to `mpi_bcast_'
mpi.f90:(.text+0x2143): undefined reference to `mpi_barrier_'
mpi.f90:(.text+0x21d2): undefined reference to `mpi_abort_'
mpi.o: In function `m_bcast_i_from_':
mpi.f90:(.text+0x22ba): undefined reference to `mpi_bcast_'
mpi.f90:(.text+0x22d7): undefined reference to `mpi_barrier_'
mpi.f90:(.text+0x2368): undefined reference to `mpi_abort_'
mpi.o: In function `m_bcast_d_':
mpi.f90:(.text+0x2446): undefined reference to `mpi_bcast_'
mpi.f90:(.text+0x2463): undefined reference to `mpi_barrier_'
mpi.f90:(.text+0x24f2): undefined reference to `mpi_abort_'
mpi.o: In function `m_bcast_s_':
mpi.f90:(.text+0x25d6): undefined reference to `mpi_bcast_'
mpi.f90:(.text+0x25f3): undefined reference to `mpi_barrier_'
mpi.f90:(.text+0x2682): undefined reference to `mpi_abort_'
mpi.o: In function `m_bcast_z_':
mpi.f90:(.text+0x2766): undefined reference to `mpi_bcast_'
mpi.f90:(.text+0x2783): undefined reference to `mpi_barrier_'
mpi.f90:(.text+0x2812): undefined reference to `mpi_abort_'
mpi.o: In function `m_bcast_z_from_':
mpi.f90:(.text+0x28fa): undefined reference to `mpi_bcast_'
mpi.f90:(.text+0x2917): undefined reference to `mpi_barrier_'
mpi.f90:(.text+0x29a8): undefined reference to `mpi_abort_'
mpi.o: In function `m_bcast_d_from_':
mpi.f90:(.text+0x2a8a): undefined reference to `mpi_bcast_'
mpi.f90:(.text+0x2aa7): undefined reference to `mpi_barrier_'
mpi.f90:(.text+0x2b38): undefined reference to `mpi_abort_'
mpi.o: In function `m_alltoallv_z_':
mpi.f90:(.text+0x2f3a): undefined reference to `mpi_irecv_'
mpi.f90:(.text+0x301a): undefined reference to `mpi_isend_'
mpi.f90:(.text+0x30d2): undefined reference to `mpi_waitall_'
mpi.f90:(.text+0x31d5): undefined reference to `mpi_abort_'
mpi.f90:(.text+0x3285): undefined reference to `mpi_abort_'
mpi.f90:(.text+0x3335): undefined reference to `mpi_abort_'
mpi.o: In function `m_cycle_d_':
mpi.f90:(.text+0x3449): undefined reference to `mpi_irecv_'
mpi.f90:(.text+0x34b2): undefined reference to `mpi_isend_'
mpi.f90:(.text+0x34e5): undefined reference to `mpi_waitall_'
mpi.f90:(.text+0x35f8): undefined reference to `mpi_abort_'
mpi.f90:(.text+0x36ad): undefined reference to `mpi_abort_'
mpi.f90:(.text+0x374e): undefined reference to `mpi_abort_'
mpi.o: In function `m_alltoall_i_':
mpi.f90:(.text+0x37b4): undefined reference to `mpi_alltoallv_'
mpi.f90:(.text+0x383c): undefined reference to `mpi_abort_'
mpi.o: In function `m_alltoallv_raddr_':
mpi.f90:(.text+0x3897): undefined reference to `mpi_alltoall_'
mpi.f90:(.text+0x391a): undefined reference to `mpi_abort_'
mpi.o: In function `m_alltoallv_simple_':
mpi.f90:(.text+0x398e): undefined reference to `mpi_alltoall_'
mpi.f90:(.text+0x3a49): undefined reference to `mpi_abort_'
mpi.o: In function `m_alltoall_z_':
mpi.f90:(.text+0x3bbf): undefined reference to `mpi_irecv_'
mpi.f90:(.text+0x3c69): undefined reference to `mpi_isend_'
mpi.f90:(.text+0x3cef): undefined reference to `mpi_waitall_'
mpi.f90:(.text+0x3dd5): undefined reference to `mpi_abort_'
mpi.f90:(.text+0x3e7f): undefined reference to `mpi_abort_'
mpi.f90:(.text+0x3f28): undefined reference to `mpi_abort_'
mpi.o: In function `m_alltoall_d_async_':
mpi.f90:(.text+0x4138): undefined reference to `mpi_isend_'
mpi.f90:(.text+0x41a3): undefined reference to `mpi_irecv_'
mpi.f90:(.text+0x427d): undefined reference to `mpi_abort_'
mpi.f90:(.text+0x432f): undefined reference to `mpi_abort_'
mpi.o: In function `m_alltoall_wait_':
mpi.f90:(.text+0x43d4): undefined reference to `mpi_waitall_'
mpi.f90:(.text+0x4405): undefined reference to `mpi_waitall_'
mpi.f90:(.text+0x449b): undefined reference to `mpi_abort_'
mpi.f90:(.text+0x452e): undefined reference to `mpi_abort_'
mpi.o: In function `m_sumf_s_':
mpi.f90:(.text+0x48d8): undefined reference to `mpi_allreduce_'
mpi.f90:(.text+0x4c32): undefined reference to `mpi_abort_'
mpi.o: In function `m_alltoall_s_':
mpi.f90:(.text+0x4f0d): undefined reference to `mpi_irecv_'
mpi.f90:(.text+0x4fb7): undefined reference to `mpi_isend_'
mpi.f90:(.text+0x503d): undefined reference to `mpi_waitall_'
mpi.f90:(.text+0x5123): undefined reference to `mpi_abort_'
mpi.f90:(.text+0x51cd): undefined reference to `mpi_abort_'
mpi.f90:(.text+0x5276): undefined reference to `mpi_abort_'
mpi.o: In function `m_sumf_z_':
mpi.f90:(.text+0x561a): undefined reference to `mpi_allreduce_'
mpi.f90:(.text+0x596f): undefined reference to `mpi_abort_'
mpi.o: In function `m_alltoall_d_':
mpi.f90:(.text+0x5c8d): undefined reference to `mpi_irecv_'
mpi.f90:(.text+0x5d37): undefined reference to `mpi_isend_'
mpi.f90:(.text+0x5dbd): undefined reference to `mpi_waitall_'
mpi.f90:(.text+0x5ea3): undefined reference to `mpi_abort_'
mpi.f90:(.text+0x5f4d): undefined reference to `mpi_abort_'
mpi.f90:(.text+0x5ff6): undefined reference to `mpi_abort_'
mpi.o: In function `m_sum_z_':
mpi.f90:(.text+0x60fb): undefined reference to `mpi_allreduce_'
mpi.f90:(.text+0x61eb): undefined reference to `mpi_abort_'
mpi.o: In function `m_sumf_d_':
mpi.f90:(.text+0x6608): undefined reference to `mpi_allreduce_'
mpi.f90:(.text+0x6962): undefined reference to `mpi_abort_'
mpi.o: In function `m_sum_d_':
mpi.f90:(.text+0x6c11): undefined reference to `mpi_allreduce_'
mpi.f90:(.text+0x6d05): undefined reference to `mpi_abort_'
mpi.o: In function `m_sum_single_':
mpi.f90:(.text+0x7130): undefined reference to `mpi_allreduce_'
mpi.f90:(.text+0x72e4): undefined reference to `mpi_allreduce_'
mpi.f90:(.text+0x73d9): undefined reference to `mpi_abort_'
mpi.f90:(.text+0x7685): undefined reference to `mpi_abort_'
mpi.o: In function `m_stop_':
mpi.f90:(.text+0x783c): undefined reference to `mpi_abort_'
mpi.o: In function `m_exit_':
mpi.f90:(.text+0x787e): undefined reference to `mpi_finalize_'
mpi.f90:(.text+0x791a): undefined reference to `mpi_abort_'
mpi.o: In function `m_stop_ierr_':
mpi.f90:(.text+0x79ab): undefined reference to `mpi_abort_'
mpi.o: In function `mpimy_mp_m_initc_':
mpi.f90:(.text+0x7a30): undefined reference to `mpi_comm_rank_'
mpi.f90:(.text+0x7a57): undefined reference to `mpi_comm_size_'
mpi.f90:(.text+0x7a9e): undefined reference to `mpi_barrier_'
mpi.f90:(.text+0x7b49): undefined reference to `mpi_abort_'
mpi.f90:(.text+0x7bff): undefined reference to `mpi_abort_'
mpi.f90:(.text+0x7ca1): undefined reference to `mpi_abort_'
mpi.o: In function `mpimy_mp_m_init_':
mpi.f90:(.text+0x7ce8): undefined reference to `mpi_init_'
mpi.f90:(.text+0x7d12): undefined reference to `mpi_comm_rank_'
mpi.f90:(.text+0x7d3c): undefined reference to `mpi_comm_size_'
mpi.f90:(.text+0x7de7): undefined reference to `mpi_abort_'
mpi.f90:(.text+0x7e8c): undefined reference to `mpi_abort_'
wave_high.o: In function `wave_high_mp_w1_gather_':
wave_high.f90:(.text+0x7197): undefined reference to `mpi_barrier_'
wave_high.o: In function `wave_high_mp_w1_gather_n_':
wave_high.f90:(.text+0x73e5): undefined reference to `mpi_barrier_'
wave_high.o: In function `wave_high_mp_w1_gather_glb_':
wave_high.f90:(.text+0x7689): undefined reference to `mpi_barrier_'
wave_high.o: In function `wave_high_mp_w1_gather_w1_':
wave_high.f90:(.text+0x80d7): undefined reference to `mpi_barrier_'
paw.o: In function `pawm_mp_rd_rho_paw_':
paw.f90:(.text+0x19c8): undefined reference to `mpi_barrier_'
fock.o:fock.f90:(.text+0x23894): more undefined references to `mpi_barrier_' follow
stm.o: In function `wrt_stm_file_':
stm.f90:(.text+0x3a5): undefined reference to `fftchk_furth_'
stm.f90:(.text+0xc83): undefined reference to `cfttab_'
stm.f90:(.text+0x277e): undefined reference to `cfftml_'
stm.f90:(.text+0x2814): undefined reference to `cfftml_'
stm.o: In function `fft_one_':
stm.f90:(.text+0x383f): undefined reference to `cfftml_'
elinear_response.o: In function `mlrf_main_mp_lrf_main_':
elinear_response.f90:(.text+0x12c0): undefined reference to `mpi_barrier_'
elinear_response.o: In function `mlrf_main_mp_lrf_rphi_':
elinear_response.f90:(.text+0xfa3f): undefined reference to `mpi_barrier_'
elinear_response.o: In function `mlrf_main_mp_lrf_rphi0_':
elinear_response.f90:(.text+0x12bb8): undefined reference to `mpi_barrier_'
ilinear_response.o: In function `lri_main_mp_lr_main_':
ilinear_response.f90:(.text+0x17c2): undefined reference to `mpi_barrier_'
electron_OEP.o: In function `elmin_oep_':
electron_OEP.f90:(.text+0x8d8): undefined reference to `mpi_barrier_'
electron_lhf.o:electron_lhf.f90:(.text+0x38e): more undefined references to `mpi_barrier_' follow
fftmpiw.o: In function `fftmakeplan_mpi_':
fftmpiw.f90:(.text+0x4c): undefined reference to `fftmakeplan_'
fftmpiw.o: In function `fftini_mpi_':
fftmpiw.f90:(.text+0xadd): undefined reference to `fftini_'
fftmpiw.o: In function `fftwav_mpi_':
fftmpiw.f90:(.text+0xf5b): undefined reference to `fftwav_'
fftmpiw.o: In function `fft3d_mpi_':
fftmpiw.f90:(.text+0x3ec1): undefined reference to `fft3d_'
fftmpi_map.o: In function `mapset_':
fftmpi_map.f90:(.text+0x145e): undefined reference to `mpi_barrier_'
ld: vasp: hidden symbol `__svml_cosf4' in /opt/intel/Compiler/11.1/059/lib/intel64/libsvml.a(svml_stub_scos4.o) is referenced by DSO
ld: final link failed: Nonrepresentable section on output
make: *** [vasp] Error 1
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1楼 2015-11-07 20:21:10
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heechao

至尊木虫 (著名写手)
引用回帖:
8楼: Originally posted by wlwhuimeng at 2015-11-11 13:45:09
：source /opt/intel/impi/4.1.0.024/ia32/bin/mpivars.sh  路径对吗
此外make.file 也要改编译环境。并行

source的路径是对的。请问在makefile中改编译环境是指加入下面中的-DMPI吗：
CPP     = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC\
          -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc \
          -DMPI_BLOCK=500
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9楼2015-11-11 14:41:06
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An101265

金虫 (初入文坛)
完全看不懂。。。。。。。。。。。。。
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comeon!
3楼2015-11-08 19:57:59
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heechao

至尊木虫 (著名写手)
引用回帖:
3楼: Originally posted by An101265 at 2015-11-08 19:57:59
完全看不懂。。。。。。。。。。。。。

就是在编译过程中出现的错误
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4楼2015-11-08 20:06:14
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heechao

至尊木虫 (著名写手)
这是我的makefile：
.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_) -DMPI -DHOST=\"LinuxIFC\" -DIFC\
          -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc \
          -DMPI_BLOCK=500
#          -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/mkl100/lib/em64t -lmkl -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=  /home/rensw/program/GotoBLAS/GotoBLAS2/libgoto2.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
FFT3D = fftw3d.o fft3dlib.o /home/rensw/program/FFTW/lib/libfftw3.a
FFT3D = fftmpiw.o fftmpi_map.o /home/rensw/program/FFTW/lib/libfftw3.a

# 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=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)
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