[Pw_forum] Installation Error

Michal Lemieszewski lemiesz at mitr.p.lodz.pl
Mon Apr 14 00:54:49 CEST 2003

Dear PWscf users,

I am beginner with Linux and PWscf and I have problems with installation.
I am using  AMD processor and Red Hat 8 with IFC + Atlas libraries
(modified) + FFTW3.

I encountered the following messages when I tried to configure and compile
"make pw":

[root at localhost PW-root]# ./configure pc_ifc

creating catalog file for Intel compiler

./configure: line 30: /PW-root/flib/intel.pcl: No such file or directory

./configure: line 31: /PW-root/flib/intel.pcl: No such file or directory

cc  -o moduledep.x  moduledep.c

cc  -o sizeof.x  sizeof.c

SIZEOF ( void * ) . . . . = 4

SIZEOF ( double ) . . . . = 8

SIZEOF ( float ). . . . . = 4

SIZEOF ( int ). . . . . . = 4

SIZEOF ( char ) . . . . . = 1

./shdep: line 47: cd: ../FPMD: No such file or directory

./shdep: line 54: cd: ../flib: No such file or directory

ls: ../FPMD/*.f90: No such file or directory

./shdep: line 61: cd: ../CPV: No such file or directory

[root at localhost PW-root]#

142 Lines Compiled

ifc -o pw.x pwcom.o para.o aainit.o addusdens.o addusforce.o addusstress.o
add_vuspsi.o allocate.o allocate_fft.o allocate_locpot.o allocate_nlpot.o
allocate_wfc.o allowed.o atomic_rho.o atomic_wfc.o

bachel.o becmod.o bfgs.o broadcast.o c_bands.o ccalbec.o ccgdiagg.o cdiagh.o
cdiaghg.o cdiisg.o cegterg.o cft_3.o cft3.o cft3s.o cft.o cft_fftw.o
cfts_3.o cft_sgi.o cft_sp.o cft_sun.o cft_t3e.o cgather_sym.o c_gemm.o
cgramg1.o checkallsym.o check.o checksym.o cinitcgg.o clocks.o constrain.o
conv_to_num.o coset.o cryst_to_car.o cubicsym.o data_structure.o
date_and_tim.o davcio.o delta_e.o deriv_drhoc.o diropn.o divide_et_impera.o
divide.o d_matrix.o dndepsilon.o dndtau.o dprojdepsilon.o dprojdtau.o
dqvan2.o drhoc.o dsum.o dvloc_of_g.o dylmr2.o dynamics.o efermig.o efermit.o
electrons.o eqvect.o erf.o error.o error_handler.o estimate.o ewald.o
fft_scatter.o fftw.o force_cc.o force_corr.o force_ew.o force_hub.o
force_lc.o forces.o force_us.o funct.o functionals.o gather.o gen_at_dj.o
gen_at_dy.o gen_us_dj.o gen_us_dy.o ggen.o gk_sort.o good_fft_dimension.o
g_psi.o g_psi_mod.o gradcorr.o gweights.o h_1psi.o hexsym.o hinit0.o
hinit1.o h_psi.o hpsort.o init_ns.o init_pool.o init_run.o init_us_1.o
init_us_2.o init_vloc.o input.o interpolate.o invmat.o io.o ions.o io_pot.o
irrek.o iweights.o kpoint_grid.o latgen.o lchk_tauxk.o linmin.o
lsda_functionals.o maximum.o mix_pot.o mix_rho.o mode_group.o move_ions.o
multable.o newd.o new_ns.o n_plane_waves.o openfil.o orthoatwfc.o ortho.o
pencils.o poolbcast.o poolextreme.o poolrecover.o poolreduce.o poolscatter.o
potinit.o print_clock_pw.o psymrho.o punch.o pwscf.o qvan2.o random.o
read_conf_from_file.o read_file.o readin.o read_ncpp.o readnewvan.o
read_pseudo.o readvan.o recips.o reduce.o remove_atomic_rho.o restart.o
restart_from_file.o restart_in_electrons.o restart_in_ions.o rgen.o
rho2zeta.o rotate_wfc.o ruotaijk.o s_1psi.o saveall.o save_in_cbands.o
save_in_electrons.o save_in_ions.o s_axis_to_ca.o scala_cdiag.o

scala_utils.o scale_h.o scatter.o scnds.o scopy_t3e.o seqopn.o set_fft_dim.o
set_kplusq.o set_kup_and_kdw.o setlocal.o set_pencils.o setqf.o set_rhoc.o
setup.o setupkpt.o setv.o set_vrs.o sgama.o sgam_at.o sgam_ph.o s_gemm.o
show_memory.o simpson.o smallg_q.o sph_bes.o s_psi.o startup.o stop_pw.o
stres_cc.o stres_ewa.o stres_gradcorr.o stres_har.o stres_hub.o stres_knl.o
stres_loc.o stress.o stres_us.o struct_fact.o sum_band.o sumkg.o sumkt.o
summary.o swap.o symrho.o symtns.o symvect.o tabd.o trntns.o trnvecc.o
trnvect.o tweights.o update_pot.o updathes.o upf_to_internal.o usnldiag.o

vcsubs.o vhpsi.o vloc_of_g.o v_of_rho.o volume.o vpack.o w0gauss.o w1gauss.o
wfcinit.o wgauss.o which_dft.o write_config_to_file.o write_ns.o ylmr2.o
../Modules/*.o -Vaxlib /usr/local/lib/libfftw3.a /lib/atlas_lib/liblapack.a
/lib/atlas_lib/libf77blas.a /lib/atlas_lib/libcblas.a

cdiagh.o: In function `cdiagh_':

cdiagh.o(.text+0x12b): undefined reference to `zheev_'

cdiaghg.o: In function `cdiaghg_':

cdiaghg.o(.text+0x221): undefined reference to `zhegv_'

cft_3.o: In function `cft_3_':

cft_3.o(.text+0xea): undefined reference to `fftw3d_f77_create_plan_'

cft_3.o(.text+0x118): undefined reference to `fftwnd_f77_one_'

cft_fftw.o: In function `cft_1_':

cft_fftw.o(.text+0x5d): undefined reference to `fftw_f77_create_plan_'

cft_fftw.o(.text+0x80): undefined reference to `fftw_f77_'

cft_fftw.o: In function `cft_1s_':

cft_fftw.o(.text+0x15b): undefined reference to `fftw_f77_create_plan_'

cft_fftw.o(.text+0x17a): undefined reference to `fftw_f77_'

cft_fftw.o: In function `cft_2_':

cft_fftw.o(.text+0x2e5): undefined reference to `fftw_f77_create_plan_'

cft_fftw.o(.text+0x31a): undefined reference to `fftw_f77_'

cft_fftw.o(.text+0x34f): undefined reference to `fftw_f77_create_plan_'

I don't now what it means.

I enclose my make.sys file:



# System-dependent Make definitions for Linux, Intel compiler (v.5-6)

# Edit according to your needs


# add -DMKL if using the Intel Mathematical Kernel Library

# Add -DADD_BLAS_ONE_UNDERSCORE if your blas/lapack library names contain

# two underscores at the end

# Define FFTW library names with one underscore less than they have in

# the library (one underscore is added by the compiler)


CPPFLAGS = -I$(OSHOME)/include/ -DPC -DFFTW  \

           -D"FFTWND_F77_ONE=fftwnd_f77_one" \

           -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f77_create_plan" \

           -D"FFTW_F77=fftw_f77" \



# Fortran compiler:


F90 = ifc


# fortran options:

# -Vaxlib         enables the use of portability libraries (getarg

#                 and maybe other library calls)

# -W0             disable warnings

# -O3             more aggressive optimization

# -tpp5           Pentium    optimization

# -tpp6           Pentium Pro, 2, 3  optimization

# -tpp7           Pentium 4  optimization


FFLAGS =-Vaxlib -O2 -tpp5 -W0



# This is needed to tell the compiler where modules are

# use this for version < 7

# MODULEFLAG= -cl,./intel.pcl

# use this for version = 7

MODULEFLAG= -nomodule -I $(OSHOME)/Modules -I$(OSHOME)/PW -I$(OSHOME)/PH


# Loader:


# The following is for Intel MKL libraries v. 5.1 on Pentium-4

# (remember -DMKL in CPPFLAGS !)

# For MKL v. 5.2, add "-lguide"

# Use libmkl_p3 for Pentium-3, libmkl_p4.a for Pentium-4 machines

# (MKL will likely not work for other CPUs like Athlon)


#LIBS= -lfftw /opt/intel/mkl/lib/32/libmkl_lapack.a \

#       /opt/intel/mkl/lib/32/libmkl_p4.a -lpthread


# The following is for Atlas optimized blas/lapack libraries

# You may not actually need -lcblas . See the manual for details

# on how to fix I/O incompatibility problems with ifc


 LIBS = /usr/local/lib/libfftw3.a /lib/atlas_lib/liblapack.a
/lib/atlas_lib/libf77blas.a /lib/atlas_lib/libcblas.a



LFLAGS = -Vaxlib $(LIBS)


# ar:


AR = ar


Best regards,


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