vasp.5.3 makefile error
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vasp.5.3 makefile error
Hello all,
I'm trying to makefile vasp.5.3. First, following the instructions, I used makefilelinux_ifc_P4 in vasp.5.lib to make and I got "ifc: command not found" error. I changed ifc=ifort and some other changes and finally it seems "libdmy.a" is update. But when i try to makefile in vasp.5.3 the same makefile machine, I get this error:
~$ cp makefile.linux_ifc_P4 Makefile
~$ make
fpp -f_com=no -free -w0 base.f90 -DHOST=\"LinuxIFC\" -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf
make: fpp: command not found
make: *** [base.o] error 127
Would you please help me to fix it?
<span class='smallblacktext'>[ Edited ]</span>
I'm trying to makefile vasp.5.3. First, following the instructions, I used makefilelinux_ifc_P4 in vasp.5.lib to make and I got "ifc: command not found" error. I changed ifc=ifort and some other changes and finally it seems "libdmy.a" is update. But when i try to makefile in vasp.5.3 the same makefile machine, I get this error:
~$ cp makefile.linux_ifc_P4 Makefile
~$ make
fpp -f_com=no -free -w0 base.f90 -DHOST=\"LinuxIFC\" -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf
make: fpp: command not found
make: *** [base.o] error 127
Would you please help me to fix it?
<span class='smallblacktext'>[ Edited ]</span>
Last edited by Mohsen on Tue Oct 22, 2013 5:35 pm, edited 1 time in total.
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vasp.5.3 makefile error
Hi Hohsen,
It simply says that you don't have fpp, you system may use different Preprocessor program. Check your system and modify your Makefile accordingly.
Best
It simply says that you don't have fpp, you system may use different Preprocessor program. Check your system and modify your Makefile accordingly.
Best
Last edited by hatdau on Thu Oct 24, 2013 6:52 pm, edited 1 time in total.
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vasp.5.3 makefile error
Try cpp instead ...
Cheers,
alex
Cheers,
alex
Last edited by alex on Fri Oct 25, 2013 8:50 am, edited 1 time in total.
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vasp.5.3 makefile error
Thanks guys,
I've solved it by changing ifc to mpif90 plus switching to cpp instead of fpp as well.
I've solved it by changing ifc to mpif90 plus switching to cpp instead of fpp as well.
Last edited by Mohsen on Fri Oct 25, 2013 5:44 pm, edited 1 time in total.
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vasp.5.3 makefile error
Hello all,
I have the same problem liker Mohsen. I'm trying to makefile vasp.5.3. I've contacted a duty engineer of Joint Supercomputer Center of the Russian Academy of Sciences in order to know about makefile.mashcine. He advised me to use makefile.linux.ifc.P4. But I had the next error:
$ make
gcc -E -P -C preclib.F >preclib.f
ifc -O0 -FI -FR -c preclib.f
make: ifc: Command not found
make: *** [preclib.o] Error 127
After that I've changed ifc=ifort and got the next:
$ make
ifort -O0 -FI -FR -c preclib.f
cc -O -c timing_.c
cc -O -c derrf_.c
cc -O -c dclock_.c
gcc -E -P -C diolib.F >diolib.f
ifort -O0 -FI -FR -c diolib.f
gcc -E -P -C dlexlib.F >dlexlib.f
ifort -O0 -FI -FR -c dlexlib.f
gcc -E -P -C drdatab.F >drdatab.f
ifort -O0 -FI -FR -c drdatab.f
ifort -O0 -FI -c lapack_double.f
ifort -O0 -FI -c linpack_double.f
ifort -O0 -FI -c lapack_atlas.f
rm libdmy.a
rm: cannot remove `libdmy.a': No such file or directory
make: [libdmy.a] Error 1 (ignored)
ar vq libdmy.a preclib.o timing_.o derrf_.o dclock_.o diolib.o dlexlib.o drdatab.o
ar: creating libdmy.a
a - preclib.o
a - timing_.o
a - derrf_.o
a - dclock_.o
a - diolib.o
a - dlexlib.o
a - drdatab.o
File "libdmy.a" was created. But i don't know is it right. Could you help me. Because this is my the first compilation in my live.
Thank's a lot.
P.S.: I apologize for my English. I only began to study it.
I have the same problem liker Mohsen. I'm trying to makefile vasp.5.3. I've contacted a duty engineer of Joint Supercomputer Center of the Russian Academy of Sciences in order to know about makefile.mashcine. He advised me to use makefile.linux.ifc.P4. But I had the next error:
$ make
gcc -E -P -C preclib.F >preclib.f
ifc -O0 -FI -FR -c preclib.f
make: ifc: Command not found
make: *** [preclib.o] Error 127
After that I've changed ifc=ifort and got the next:
$ make
ifort -O0 -FI -FR -c preclib.f
cc -O -c timing_.c
cc -O -c derrf_.c
cc -O -c dclock_.c
gcc -E -P -C diolib.F >diolib.f
ifort -O0 -FI -FR -c diolib.f
gcc -E -P -C dlexlib.F >dlexlib.f
ifort -O0 -FI -FR -c dlexlib.f
gcc -E -P -C drdatab.F >drdatab.f
ifort -O0 -FI -FR -c drdatab.f
ifort -O0 -FI -c lapack_double.f
ifort -O0 -FI -c linpack_double.f
ifort -O0 -FI -c lapack_atlas.f
rm libdmy.a
rm: cannot remove `libdmy.a': No such file or directory
make: [libdmy.a] Error 1 (ignored)
ar vq libdmy.a preclib.o timing_.o derrf_.o dclock_.o diolib.o dlexlib.o drdatab.o
ar: creating libdmy.a
a - preclib.o
a - timing_.o
a - derrf_.o
a - dclock_.o
a - diolib.o
a - dlexlib.o
a - drdatab.o
File "libdmy.a" was created. But i don't know is it right. Could you help me. Because this is my the first compilation in my live.
Thank's a lot.
P.S.: I apologize for my English. I only began to study it.
Last edited by vadim on Tue Nov 05, 2013 12:22 pm, edited 1 time in total.
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vasp.5.3 makefile error
Hello all,
I have the same problem liker Mohsen. I'm trying to makefile vasp.5.3. I've contacted a duty engineer of Joint Supercomputer Center of the Russian Academy of Sciences in order to know about makefile.mashcine. He advised me to use makefile.linux.ifc.P4. But I had the next error:
$ make
gcc -E -P -C preclib.F >preclib.f
ifc -O0 -FI -FR -c preclib.f
make: ifc: Command not found
make: *** [preclib.o] Error 127
After that I've changed ifc=ifort and got the next:
$ make
ifort -O0 -FI -FR -c preclib.f
cc -O -c timing_.c
cc -O -c derrf_.c
cc -O -c dclock_.c
gcc -E -P -C diolib.F >diolib.f
ifort -O0 -FI -FR -c diolib.f
gcc -E -P -C dlexlib.F >dlexlib.f
ifort -O0 -FI -FR -c dlexlib.f
gcc -E -P -C drdatab.F >drdatab.f
ifort -O0 -FI -FR -c drdatab.f
ifort -O0 -FI -c lapack_double.f
ifort -O0 -FI -c linpack_double.f
ifort -O0 -FI -c lapack_atlas.f
rm libdmy.a
rm: cannot remove `libdmy.a': No such file or directory
make: [libdmy.a] Error 1 (ignored)
ar vq libdmy.a preclib.o timing_.o derrf_.o dclock_.o diolib.o dlexlib.o drdatab.o
ar: creating libdmy.a
a - preclib.o
a - timing_.o
a - derrf_.o
a - dclock_.o
a - diolib.o
a - dlexlib.o
a - drdatab.o
File "libdmy.a" was created. But i don't know is it right. Could you help me. Because this is my the first compilation in my live.
Thank's a lot.
P.S.: I apologize for my English. I only began to study it.
I have the same problem liker Mohsen. I'm trying to makefile vasp.5.3. I've contacted a duty engineer of Joint Supercomputer Center of the Russian Academy of Sciences in order to know about makefile.mashcine. He advised me to use makefile.linux.ifc.P4. But I had the next error:
$ make
gcc -E -P -C preclib.F >preclib.f
ifc -O0 -FI -FR -c preclib.f
make: ifc: Command not found
make: *** [preclib.o] Error 127
After that I've changed ifc=ifort and got the next:
$ make
ifort -O0 -FI -FR -c preclib.f
cc -O -c timing_.c
cc -O -c derrf_.c
cc -O -c dclock_.c
gcc -E -P -C diolib.F >diolib.f
ifort -O0 -FI -FR -c diolib.f
gcc -E -P -C dlexlib.F >dlexlib.f
ifort -O0 -FI -FR -c dlexlib.f
gcc -E -P -C drdatab.F >drdatab.f
ifort -O0 -FI -FR -c drdatab.f
ifort -O0 -FI -c lapack_double.f
ifort -O0 -FI -c linpack_double.f
ifort -O0 -FI -c lapack_atlas.f
rm libdmy.a
rm: cannot remove `libdmy.a': No such file or directory
make: [libdmy.a] Error 1 (ignored)
ar vq libdmy.a preclib.o timing_.o derrf_.o dclock_.o diolib.o dlexlib.o drdatab.o
ar: creating libdmy.a
a - preclib.o
a - timing_.o
a - derrf_.o
a - dclock_.o
a - diolib.o
a - dlexlib.o
a - drdatab.o
File "libdmy.a" was created. But i don't know is it right. Could you help me. Because this is my the first compilation in my live.
Thank's a lot.
P.S.: I apologize for my English. I only began to study it.
Last edited by vadim on Tue Nov 05, 2013 12:22 pm, edited 1 time in total.
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vasp.5.3 makefile error
Hi vadim, the error occurs because 'make' wants to remove a potentially existent libdmy.a
It's not there - so we are fine to continue and not to bother (ignored).
Cheers,
alex
It's not there - so we are fine to continue and not to bother (ignored).
Cheers,
alex
Last edited by alex on Tue Nov 05, 2013 3:58 pm, edited 1 time in total.
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vasp.5.3 makefile error
Alex, thank you very much for your help. I continued to compile, created Makefile in the directory vasp.5.3, chose makefile.machine leker in vasp.lib (makefile.linux.ifc.P4) and got the following error:
rm -f vasp
ifort -o vasp main.o 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 spinsym.o symmetry.o symlib.o lattlib.o random.o 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 hyperfine.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 chain.o dyna.o k-proj.o sphpro.o us.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.o hamil_high.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_multipole.o fock.o mkpoints_change.o sym_grad.o mymath.o internals.o npt_dynamics.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o nmr.o pead.o subrot.o subrot_scf.o force.o pwlhf.o gw_model.o optreal.o steep.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 setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o mlwf.o ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o bse_te.o bse.o acfdt.o chi.o sydmat.o dmft.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o linear_response.o fft3dfurth.o fft3dlib.o -L../vasp.5.lib -ldmy ../vasp.5.lib/linpack_double.o /opt/intel/composerxe-2011.3.174/mkl/lib/intel64/libmkl_intel_lp64.a -lguide -mkl
ld: cannot find -lguide
make: *** [vasp] Error 1
Thank you very mach for your answers.
rm -f vasp
ifort -o vasp main.o 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 spinsym.o symmetry.o symlib.o lattlib.o random.o 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 hyperfine.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 chain.o dyna.o k-proj.o sphpro.o us.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.o hamil_high.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_multipole.o fock.o mkpoints_change.o sym_grad.o mymath.o internals.o npt_dynamics.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o nmr.o pead.o subrot.o subrot_scf.o force.o pwlhf.o gw_model.o optreal.o steep.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 setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o mlwf.o ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o bse_te.o bse.o acfdt.o chi.o sydmat.o dmft.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o linear_response.o fft3dfurth.o fft3dlib.o -L../vasp.5.lib -ldmy ../vasp.5.lib/linpack_double.o /opt/intel/composerxe-2011.3.174/mkl/lib/intel64/libmkl_intel_lp64.a -lguide -mkl
ld: cannot find -lguide
make: *** [vasp] Error 1
Thank you very mach for your answers.
Last edited by vadim on Wed Nov 06, 2013 1:00 pm, edited 1 time in total.
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vasp.5.3 makefile error
Hello all!
Could you explain me what I need to change for creating execution file?
Thank's a lot for your helping;-)
The following is used Makefile:
.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for Pentium/Athlon/Opteron
# based systems
# we recommend this makefile for both Intel as well as AMD systems
# for AMD based systems appropriate BLAS (libgoto) and fftw libraries are
# however mandatory (whereas they are optional for Intel platforms)
# For Athlon we recommend
# ) to link against libgoto (and mkl as a backup for missing routines)
# ) odd enough link in libfftw3xf_intel.a (fftw interface for mkl)
# feedback is greatly appreciated
#
# 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
# - ifc.11.1 partially recommended (some problems with Gamma only and intel fftw)
# Build 20090630 Package ID: l_cprof_p_11.1.046
# - ifort.12.1 strongly recommended (we use this to compile vasp)
# Version 12.1.5.339 Build 20120612
#
# it might be required to change some of library path ways, since
# LINUX installations 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)
# this release should be fpp clean
# we now recommend fpp as preprocessor
# if this fails go back to cpp
CPP_=fpp -f_com=no -free -w0 $*.F $*$(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 -names 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
OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG = -FR -O0
INLINE = $(OFLAG)
#-----------------------------------------------------------------------
# the following lines specify the position of BLAS and LAPACK
# we recommend to use mkl, that is simple and most likely
# fastest in Intel based machines
#-----------------------------------------------------------------------
# mkl path for ifc 11 compiler
#MKL_PATH=$(MKLROOT)/lib/em64t
# mkl path for ifc 12 compiler
MKL_PATH=$(MKLROOT)/lib/intel64
MKL_FFTW_PATH=$(MKLROOT)/interfaces/fftw3xf/
# BLAS
# setting -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines usually speeds up program execution
# BLAS= -Wl,--start-group $(MKL_PATH)/libmkl_intel_lp64.a $(MKL_PATH)/libmkl_intel_thread.a $(MKL_PATH)/libmkl_core.a -Wl,--end-group -lguide
# faster linking and available from at least version 11
BLAS= -lguide -mkl
# LAPACK, use vasp.5.lib/lapack_double
#LAPACK= ../vasp.5.lib/lapack_double.o
# LAPACK from mkl, usually faster and contains scaLAPACK as well
LAPACK= $(MKL_PATH)/libmkl_intel_lp64.a
# here a tricky version, link in libgoto and use mkl as a backup
# also needs a special line for LAPACK
# this is the best thing you can do on AMD based systems !!!!!!
#BLAS = -Wl,--start-group /opt/libs/libgoto/libgoto.so $(MKL_PATH)/libmkl_intel_thread.a $(MKL_PATH)/libmkl_core.a -Wl,--end-group -liomp5
#LAPACK= /opt/libs/libgoto/libgoto.so $(MKL_PATH)/libmkl_intel_lp64.a
#-----------------------------------------------------------------------
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/libs/fftw-3.1.2/lib/libfftw3.a
# you may also try to use the fftw wrapper to mkl (but the path might vary a lot)
# it seems this is best for AMD based systems
#FFT3D = fftw3d.o fft3dlib.o $(MKL_FFTW_PATH)/libfftw3xf_intel.a
#INCS = -I$(MKLROOT)/include/fftw
#=======================================================================
# 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 (recommended if mkl is available)
# 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 -Duse_collective -DscaLAPACK
## -DRPROMU_DGEMV -DRACCMU_DGEMV
#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply leave this section commented out
#-----------------------------------------------------------------------
# usually simplest link in mkl scaLAPACK
#BLACS= -lmkl_blacs_openmpi_lp64
#SCA= $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)
#-----------------------------------------------------------------------
# libraries
#-----------------------------------------------------------------------
#LIB = -L../vasp.5.lib -ldmy \
# ../vasp.5.lib/linpack_double.o \
# $(SCA) $(LAPACK) $(BLAS)
#-----------------------------------------------------------------------
# parallel FFT
#-----------------------------------------------------------------------
# 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
# you may also try to use the fftw wrapper to mkl (but the path might vary a lot)
# it seems this is best for AMD based systems
#FFT3D = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o $(MKL_FFTW_PATH)/libfftw3xf_intel.a
#INCS = -I$(MKLROOT)/include/fftw
#-----------------------------------------------------------------------
# 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 spinsym.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 hyperfine.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 \
chain.o dyna.o k-proj.o sphpro.o us.o core_rel.o \
aedens.o wavpre.o wavpre_noio.o broyden.o \
dynbr.o hamil_high.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_multipole.o fock.o mkpoints_change.o sym_grad.o \
mymath.o internals.o npt_dynamics.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \
nmr.o pead.o subrot.o subrot_scf.o \
force.o pwlhf.o gw_model.o optreal.o steep.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 \
setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \
mlwf.o ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o \
local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o \
bse_te.o bse.o acfdt.o chi.o sydmat.o dmft.o \
rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o linear_response.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
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 have been tested for ifc.11 and ifc.12 only
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 $(INCS) -c $*$(SUFFIX)
fftmpi.o : fftmpi.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
fftmpiw.o : fftmpiw.F
$(CPP)
$(FC) -FR -lowercase -O1 $(INCS) -c $*$(SUFFIX)
wave_high.o : wave_high.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
# the following rules are probably no longer required (-O3 seems to work)
wave.o : wave.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
paw.o : paw.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
cl_shift.o : cl_shift.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
us.o : us.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
LDApU.o : LDApU.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
Could you explain me what I need to change for creating execution file?
Thank's a lot for your helping;-)
The following is used Makefile:
.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for Pentium/Athlon/Opteron
# based systems
# we recommend this makefile for both Intel as well as AMD systems
# for AMD based systems appropriate BLAS (libgoto) and fftw libraries are
# however mandatory (whereas they are optional for Intel platforms)
# For Athlon we recommend
# ) to link against libgoto (and mkl as a backup for missing routines)
# ) odd enough link in libfftw3xf_intel.a (fftw interface for mkl)
# feedback is greatly appreciated
#
# 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
# - ifc.11.1 partially recommended (some problems with Gamma only and intel fftw)
# Build 20090630 Package ID: l_cprof_p_11.1.046
# - ifort.12.1 strongly recommended (we use this to compile vasp)
# Version 12.1.5.339 Build 20120612
#
# it might be required to change some of library path ways, since
# LINUX installations 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)
# this release should be fpp clean
# we now recommend fpp as preprocessor
# if this fails go back to cpp
CPP_=fpp -f_com=no -free -w0 $*.F $*$(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 -names 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
OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG = -FR -O0
INLINE = $(OFLAG)
#-----------------------------------------------------------------------
# the following lines specify the position of BLAS and LAPACK
# we recommend to use mkl, that is simple and most likely
# fastest in Intel based machines
#-----------------------------------------------------------------------
# mkl path for ifc 11 compiler
#MKL_PATH=$(MKLROOT)/lib/em64t
# mkl path for ifc 12 compiler
MKL_PATH=$(MKLROOT)/lib/intel64
MKL_FFTW_PATH=$(MKLROOT)/interfaces/fftw3xf/
# BLAS
# setting -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines usually speeds up program execution
# BLAS= -Wl,--start-group $(MKL_PATH)/libmkl_intel_lp64.a $(MKL_PATH)/libmkl_intel_thread.a $(MKL_PATH)/libmkl_core.a -Wl,--end-group -lguide
# faster linking and available from at least version 11
BLAS= -lguide -mkl
# LAPACK, use vasp.5.lib/lapack_double
#LAPACK= ../vasp.5.lib/lapack_double.o
# LAPACK from mkl, usually faster and contains scaLAPACK as well
LAPACK= $(MKL_PATH)/libmkl_intel_lp64.a
# here a tricky version, link in libgoto and use mkl as a backup
# also needs a special line for LAPACK
# this is the best thing you can do on AMD based systems !!!!!!
#BLAS = -Wl,--start-group /opt/libs/libgoto/libgoto.so $(MKL_PATH)/libmkl_intel_thread.a $(MKL_PATH)/libmkl_core.a -Wl,--end-group -liomp5
#LAPACK= /opt/libs/libgoto/libgoto.so $(MKL_PATH)/libmkl_intel_lp64.a
#-----------------------------------------------------------------------
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/libs/fftw-3.1.2/lib/libfftw3.a
# you may also try to use the fftw wrapper to mkl (but the path might vary a lot)
# it seems this is best for AMD based systems
#FFT3D = fftw3d.o fft3dlib.o $(MKL_FFTW_PATH)/libfftw3xf_intel.a
#INCS = -I$(MKLROOT)/include/fftw
#=======================================================================
# 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 (recommended if mkl is available)
# 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 -Duse_collective -DscaLAPACK
## -DRPROMU_DGEMV -DRACCMU_DGEMV
#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply leave this section commented out
#-----------------------------------------------------------------------
# usually simplest link in mkl scaLAPACK
#BLACS= -lmkl_blacs_openmpi_lp64
#SCA= $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)
#-----------------------------------------------------------------------
# libraries
#-----------------------------------------------------------------------
#LIB = -L../vasp.5.lib -ldmy \
# ../vasp.5.lib/linpack_double.o \
# $(SCA) $(LAPACK) $(BLAS)
#-----------------------------------------------------------------------
# parallel FFT
#-----------------------------------------------------------------------
# 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
# you may also try to use the fftw wrapper to mkl (but the path might vary a lot)
# it seems this is best for AMD based systems
#FFT3D = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o $(MKL_FFTW_PATH)/libfftw3xf_intel.a
#INCS = -I$(MKLROOT)/include/fftw
#-----------------------------------------------------------------------
# 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 spinsym.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 hyperfine.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 \
chain.o dyna.o k-proj.o sphpro.o us.o core_rel.o \
aedens.o wavpre.o wavpre_noio.o broyden.o \
dynbr.o hamil_high.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_multipole.o fock.o mkpoints_change.o sym_grad.o \
mymath.o internals.o npt_dynamics.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \
nmr.o pead.o subrot.o subrot_scf.o \
force.o pwlhf.o gw_model.o optreal.o steep.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 \
setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \
mlwf.o ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o \
local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o \
bse_te.o bse.o acfdt.o chi.o sydmat.o dmft.o \
rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o linear_response.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
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 have been tested for ifc.11 and ifc.12 only
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 $(INCS) -c $*$(SUFFIX)
fftmpi.o : fftmpi.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
fftmpiw.o : fftmpiw.F
$(CPP)
$(FC) -FR -lowercase -O1 $(INCS) -c $*$(SUFFIX)
wave_high.o : wave_high.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
# the following rules are probably no longer required (-O3 seems to work)
wave.o : wave.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
paw.o : paw.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
cl_shift.o : cl_shift.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
us.o : us.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
LDApU.o : LDApU.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
Last edited by vadim on Mon Nov 11, 2013 8:03 am, edited 1 time in total.
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- Newbie
- Posts: 5
- Joined: Mon Oct 14, 2013 10:01 pm
vasp.5.3 makefile error
Hi Vadim,
It seems that "libdmy.a" was not made properly. Remove it and try to make once more by considering true compiler.
Best Luck,
It seems that "libdmy.a" was not made properly. Remove it and try to make once more by considering true compiler.
Best Luck,
Last edited by Mohsen on Fri Feb 07, 2014 6:32 pm, edited 1 time in total.