Yambo Community Forum

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login1.ls6(1032)$ make core
	[yambo] Compilation Precision check
	           to compile in SINGLE
	[lib/qe_pseudo] qe_pseudo (checking work to be done)
	[lib/slatec] slatec (checking work to be done)
	[lib/math77] math77 (checking work to be done)
	[lib/local] local (checking work to be done)
	[lib/yambo/driver/src/interface] interface (checking work to be done)
	[lib/yambo/driver/src/main] main (checking work to be done)
	[lib/yambo/driver/src/options] options (checking work to be done)
	[src/driver] driver (checking work to be done)
	[src/tools] tools (checking work to be done)
	[src/modules] modules (checking work to be done)
	[src/memory] memory (checking work to be done)
	[src/allocations] allocations (checking work to be done)
	[src/matrices] matrices (checking work to be done)
	[src/linear_algebra] linear_algebra (checking work to be done)
	[src/parallel] parallel (checking work to be done)
	[src/parser] parser (checking work to be done)
	[src/communicate] communicate (checking work to be done)
	[src/output] output (checking work to be done)
	[src/common] common (checking work to be done)
	[src/timing] timing (checking work to be done)
	[src/Yio] Yio (checking work to be done)
	[src/io] io (checking work to be done)
	[src/io_parallel] io_parallel (checking work to be done)
	[src/xc_functionals] xc_functionals (checking work to be done)
	[src/interface] interface (checking work to be done)
	[src/stop_and_restart] stop_and_restart (checking work to be done)
	[src/wf_and_fft] wf_and_fft (checking work to be done)
	[src/bz_ops] bz_ops (checking work to be done)
	[src/coulomb] coulomb (checking work to be done)
	[src/interpolate] interpolate (checking work to be done)
	[src/qp_control] qp_control (checking work to be done)
	[src/setup] setup (checking work to be done)
	[src/tddft] tddft (checking work to be done)
	[src/dipoles] dipoles (checking work to be done)
	[src/pol_function] pol_function (checking work to be done)
	[src/qp] qp (checking work to be done)
	[src/acfdt] acfdt (checking work to be done)
	[src/bse] bse (checking work to be done)
make[2]: *** [/scratch/00657/dimakis/yambo/config/mk/local/rules.mk:9: mod_pseudo.o] Error 1
	[driver] yambo (checking work to be done)
yambo linking failed. Check log/compile_yambo.log
make[1]: *** [config/mk/global/actions/compile_yambo.mk:42: yambo] Error 1
yambo build failed

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login1.ls6(1033)$ make libs
	[lib/qe_pseudo] qe_pseudo (checking work to be done)
	[lib/slatec] slatec (checking work to be done)
	[lib/math77] math77 (checking work to be done)
	[lib/local] local (checking work to be done)

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login1.ls6(1034)$ ./configure -enable-hdf5-par-io --with-lapack-libs="-L$MKLROOT -lmkl_intel_lp64  -lmkl_sequential -lmkl_core " -with-scalapack-libs="-L$MKLROOT -lmkl_scalapack_lp64 "  --enable-open-mp --with-fft-libs="-mkl"

#
# [VER] 5.1
#
# Legend: [E]=external library [C]=internal lib to be compiled [I]=internal lib already compiled [X]=used [-]=not used
# 
# - GENERAL CONFIGURATIONS -
# 
# [SYS] linux@x86_64
# [SRC] /scratch/00657/dimakis/yambo
# [BRN] master
# [CMP] /scratch/00657/dimakis/yambo
# [TGT] /scratch/00657/dimakis/yambo
# [BIN] /scratch/00657/dimakis/yambo/bin
# [LIB] /scratch/00657/dimakis/yambo/lib/external
#
# [EDITOR] vim
# [ MAKE ] make
#
# [-] Double precision
# [X] Keep object files
# [X] Run-Time timing profile 
# [-] Run-Time memory profile 
#
# - SCRIPTS -
#
# [-] YDB: Yambo DataBase
# [-] YAMBOpy: Yambo Python scripts
# 
# - PARALLEL/CUDA SUPPORT -
#
# [-] CUDA
# [E] MPI
# [X] OpenMP
# 
# - I/O -
#
# [X]: Parallel I/O (via HDF5)
# [I]: HDF5 Parallel_lib
# [I]: NETCDF Large Files Support enabled, Version 4
# [-]: Parallel NETCDF 
# [X]: Parallel HDF5 NO Data Compression
# 
# - LIBRARIES - 
#
# [-] FUTILE  :  
#                  
# [-] YAML    :  
#                  
# [I] IOTK    : /scratch/00657/dimakis/yambo/lib/external/gfortran/mpiifort/lib/libiotk.a (QE hdf5-support)
#                 -I/scratch/00657/dimakis/yambo/lib/external/gfortran/mpiifort/include/
# [-] ETSF_IO :  
#                  
# [I] NETCDF  : /scratch/00657/dimakis/yambo/lib/external/gfortran/mpiifort/v4/parallel/lib/libnetcdff.a /scratch/00657/dimakis/yambo/lib/external/gfortran/mpiifort/v4/parallel/lib/libnetcdf.a 
#                 -I/scratch/00657/dimakis/yambo/lib/external/gfortran/mpiifort/v4/parallel/include -I/scratch/00657/dimakis/yambo/lib/external/gfortran/mpiifort/v4/parallel/include 
# [I] HDF5    : /scratch/00657/dimakis/yambo/lib/external/gfortran/mpiifort/v4/parallel/lib/libhdf5_hl_fortran.a /scratch/00657/dimakis/yambo/lib/external/gfortran/mpiifort/v4/parallel/lib/libhdf5_fortran.a /scratch/00657/dimakis/yambo/lib/external/gfortran/mpiifort/v4/parallel/lib/libhdf5_hl.a /scratch/00657/dimakis/yambo/lib/external/gfortran/mpiifort/v4/parallel/lib/libhdf5.a -lz -lm -ldl -lcurl
#                 -I/scratch/00657/dimakis/yambo/lib/external/gfortran/mpiifort/v4/parallel/include
#
# > MATH: (FFTW MKL) 
#
# [E] FFT       : -mkl
#                 
# [E] BLAS      : -L/opt/intel/compilers_and_libraries_2020.1.217/linux/mkl/lib/intel64 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lpthread -lm
# [E] LAPACK    : -L/opt/intel/compilers_and_libraries_2020.1.217/linux/mkl -lmkl_intel_lp64  -lmkl_sequential -lmkl_core 
# [-] SCALAPACK :  
# [-] BLACS     : 
# [-] PETSC     :  
#                  
# [-] SLEPC     :  
#                  
#
# > OTHERs
#
# [I] LibXC     : /scratch/00657/dimakis/yambo/lib/external/gfortran/mpiifort/lib/libxcf90.a /scratch/00657/dimakis/yambo/lib/external/gfortran/mpiifort/lib/libxcf03.a  /scratch/00657/dimakis/yambo/lib/external/gfortran/mpiifort/lib/libxc.a
#                 -I/scratch/00657/dimakis/yambo/lib/external/gfortran/mpiifort/include
# [E] MPI       : -L/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -Xlinker --enable-new-dtags -Xlinker -rpath -Xlinker /opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib/release -Xlinker -rpath -Xlinker /opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -lmpifort -lmpi -ldl -lrt -lpthread 
#                 -I/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include 
#
# - COMPILERS -
#
# FC kind = gfortran GNU Fortran (GCC) 9.4.0
# MPI kind= Intel(R) MPI Library 2019 Update 9 for Linux* OS
#
# [ CPP ] gcc -E -P -D_HDF5_LIB -D_HDF5_IO -D_PAR_IO -D_MPI -D_FFTW -D_FFTW_OMP     -D_OPENMP -D_TIMING     -D_P2Y_QEXSD_HDF5
# [ FPP ] gfortran -E -P -cpp -D_HDF5_LIB -D_HDF5_IO -D_PAR_IO -D_MPI -D_FFTW -D_FFTW_OMP     -D_OPENMP -D_TIMING    
# [ CC  ] mpiicc -O2 -D_C_US -D_FORTRAN_US
# [ FC  ] mpiifort -O3 -g -mtune=native  -fopenmp 
# [ FCUF] -O0 -g -mtune=native 
# [ F77 ] mpiifort -O3 -g -mtune=native 
# [ F77U] -O0 -g -mtune=native 
# [Cmain] 
#
# You can modify compilers and flags by editing the file "config/setup"
#

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login1.ls6(1041)$ more compile_yambo.log 
gfortran -E -P -cpp -D_HDF5_LIB -D_HDF5_IO -D_PAR_IO -D_MPI -D_FFTW -D_FFTW_OMP -D_OPENMP -D_TIMING -D_linux -I/scratch/00657/dimakis/yambo/include -I/scratch/0065
7/dimakis/yambo/include/headers/common -I/scratch/00657/dimakis/yambo/include/headers/parser -I/scratch/00657/dimakis/yambo/lib/yambo/driver/include -I/scratch/006
57/dimakis/yambo/include/driver -I/scratch/00657/dimakis/yambo/lib/external/gfortran/mpiifort/include/  -I/scratch/00657/dimakis/yambo/lib/external/gfortran/mpiifo
rt/v4/parallel/include -I/scratch/00657/dimakis/yambo/lib/external/gfortran/mpiifort/v4/parallel/include   -I/scratch/00657/dimakis/yambo/lib/external/gfortran/mpi
ifort/v4/parallel/include -I/scratch/00657/dimakis/yambo/lib/external/gfortran/mpiifort/include    -I/scratch/00657/dimakis/yambo/lib/yambo/driver/include -I/scrat
ch/00657/dimakis/yambo/include/driver /scratch/00657/dimakis/yambo/src/modules/mod_pseudo.F >> mod_pseudo.tmp_source
mpiifort -c -O3 -g -mtune=native   -fopenmp  -I/scratch/00657/dimakis/yambo/include -I/scratch/00657/dimakis/yambo/include/headers/common -I/scratch/00657/dimakis/
yambo/include/headers/parser -I/scratch/00657/dimakis/yambo/lib/yambo/driver/include -I/scratch/00657/dimakis/yambo/include/driver -I/scratch/00657/dimakis/yambo/l
ib/external/gfortran/mpiifort/include/  -I/scratch/00657/dimakis/yambo/lib/external/gfortran/mpiifort/v4/parallel/include -I/scratch/00657/dimakis/yambo/lib/extern
al/gfortran/mpiifort/v4/parallel/include   -I/scratch/00657/dimakis/yambo/lib/external/gfortran/mpiifort/v4/parallel/include -I/scratch/00657/dimakis/yambo/lib/ext
ernal/gfortran/mpiifort/include    -I/scratch/00657/dimakis/yambo/lib/yambo/driver/include -I/scratch/00657/dimakis/yambo/include/driver mod_pseudo.f90
mod_pseudo.f90(32): error #7013: This module file was not generated by any release of this compiler.   [QE_PSEUDO_M]
 use qe_pseudo_m, ONLY:qe_pseudo_deallocate, qe_pseudo_allocate,&
-----^
mod_pseudo.f90(107): error #6406: Conflicting attributes or multiple declaration of name.   [BEC_TYPE]
 type(bec_type), allocatable:: becp(:,:)
------^
mod_pseudo.f90(32): error #6580: Name in only-list does not exist or is not accessible.   [QE_PSEUDO_DEALLOCATE]
 use qe_pseudo_m, ONLY:qe_pseudo_deallocate, qe_pseudo_allocate,&
-----------------------^
mod_pseudo.f90(32): error #6580: Name in only-list does not exist or is not accessible.   [QE_PSEUDO_ALLOCATE]
 use qe_pseudo_m, ONLY:qe_pseudo_deallocate, qe_pseudo_allocate,&
---------------------------------------------^
mod_pseudo.f90(33): error #6580: Name in only-list does not exist or is not accessible.   [BEC_TYPE]
&                      bec_type, deallocate_bec_type
-----------------------^
mod_pseudo.f90(33): error #6580: Name in only-list does not exist or is not accessible.   [DEALLOCATE_BEC_TYPE]
&                      bec_type, deallocate_bec_type
---------------------------------^
mod_pseudo.f90(35): error #6580: Name in only-list does not exist or is not accessible.   [MEM_ERR]
 use memory,     ONLY:MEM_err,MEM_msg,MEM_count,MEM_global_mesg,IPL
----------------------^
mod_pseudo.f90(35): error #6580: Name in only-list does not exist or is not accessible.   [MEM_MSG]
 use memory,     ONLY:MEM_err,MEM_msg,MEM_count,MEM_global_mesg,IPL
------------------------------^
mod_pseudo.f90(35): error #6580: Name in only-list does not exist or is not accessible.   [MEM_COUNT]
 use memory,     ONLY:MEM_err,MEM_msg,MEM_count,MEM_global_mesg,IPL
--------------------------------------^
mod_pseudo.f90(35): error #6580: Name in only-list does not exist or is not accessible.   [MEM_GLOBAL_MESG]
 use memory,     ONLY:MEM_err,MEM_msg,MEM_count,MEM_global_mesg,IPL
------------------------------------------------^
mod_pseudo.f90(35): error #6580: Name in only-list does not exist or is not accessible.   [IPL]
 use memory,     ONLY:MEM_err,MEM_msg,MEM_count,MEM_global_mesg,IPL
----------------------------------------------------------------^
mod_pseudo.f90(119): error #6404: This name does not have a type, and must have an explicit type.   [MEM_ERR]
 & stat=MEM_err,errmsg=MEM_msg)
--------^
mod_pseudo.f90(119): error #6385: The highest data type rank permitted is INTEGER(KIND=8).   [MEM_ERR]
 & stat=MEM_err,errmsg=MEM_msg)
--------^
mod_pseudo.f90(119): error #6404: This name does not have a type, and must have an explicit type.   [MEM_MSG]
 & stat=MEM_err,errmsg=MEM_msg)
-----------------------^
mod_pseudo.f90(125): error #6385: The highest data type rank permitted is INTEGER(KIND=8).   [MEM_ERR]
 & stat=MEM_err,errmsg=MEM_msg)
--------^
mod_pseudo.f90(131): error #6385: The highest data type rank permitted is INTEGER(KIND=8).   [MEM_ERR]
 & stat=MEM_err,errmsg=MEM_msg)
--------^
mod_pseudo.f90(145): error #6385: The highest data type rank permitted is INTEGER(KIND=8).   [MEM_ERR]
 & stat=MEM_err,errmsg=MEM_msg)
--------^
mod_pseudo.f90(147): error #6406: Conflicting attributes or multiple declaration of name.   [MEM_COUNT]
 & call MEM_count("pp_kbs",pp_kbs)
--------^
mod_pseudo.f90(151): error #6385: The highest data type rank permitted is INTEGER(KIND=8).   [MEM_ERR]
 & stat=MEM_err,errmsg=MEM_msg)
--------^
mod_pseudo.f90(153): error #6406: Conflicting attributes or multiple declaration of name.   [MEM_COUNT]
 & call MEM_count("pp_kb",pp_kb)
--------^
mod_pseudo.f90(157): error #6385: The highest data type rank permitted is INTEGER(KIND=8).   [MEM_ERR]
 & stat=MEM_err,errmsg=MEM_msg)
--------^
mod_pseudo.f90(159): error #6406: Conflicting attributes or multiple declaration of name.   [MEM_COUNT]
 & call MEM_count("pp_kbd",pp_kbd)
--------^
mod_pseudo.f90(171): error #6385: The highest data type rank permitted is INTEGER(KIND=8).   [MEM_ERR]
 & stat=MEM_err,errmsg=MEM_msg)
--------^
mod_pseudo.f90(173): error #6406: Conflicting attributes or multiple declaration of name.   [MEM_COUNT]
 & call MEM_count("pp_kbs",pp_kbs)
--------^
mod_pseudo.f90(177): error #6385: The highest data type rank permitted is INTEGER(KIND=8).   [MEM_ERR]
 & stat=MEM_err,errmsg=MEM_msg)
--------^
mod_pseudo.f90(179): error #6406: Conflicting attributes or multiple declaration of name.   [MEM_COUNT]
 & call MEM_count("pp_kb",pp_kb)
--------^
mod_pseudo.f90(183): error #6385: The highest data type rank permitted is INTEGER(KIND=8).   [MEM_ERR]
 & stat=MEM_err,errmsg=MEM_msg)
--------^
mod_pseudo.f90(185): error #6406: Conflicting attributes or multiple declaration of name.   [MEM_COUNT]
 & call MEM_count("pp_kbd",pp_kbd)
--------^
mod_pseudo.f90(195): error #6683: A kind type parameter must be a compile-time constant.   [IPL]
 & call MEM_free("pp_kbs_old",int(-1,KIND=IPL))
------------------------------------------^
mod_pseudo.f90(195): warning #7319: This argument's data type is incompatible with this intrinsic procedure; procedure assumed EXTERNAL.   [INT]
 & call MEM_free("pp_kbs_old",int(-1,KIND=IPL))
------------------------------------------^
mod_pseudo.f90(195): error #6404: This name does not have a type, and must have an explicit type.   [INT]
 & call MEM_free("pp_kbs_old",int(-1,KIND=IPL))
------------------------------^
mod_pseudo.f90(314): catastrophic error: Too many errors, exiting
compilation aborted for mod_pseudo.f90 (code 1)

Code: Select all

export FC=ifort 
export F77=ifort
export CPP="icc -E -ansi"
export CC=icc 
export FPP="fpp -free -P"
export F90SUFFIX=".f90"
export MPIFC=mpiifort
export MPIF77=mpiifort
export MPICC=mpiicc
export MPICXX=mpiicpc

Code: Select all

login2.ls6(1037)$ make libs
	[lib/qe_pseudo] qe_pseudo (checking work to be done)
make[2]: *** [/scratch/00657/dimakis/yambo-5.1.1/config/mk/local/rules.mk:9: atom.o] Error 1
atom.f90(14): error #7002: Error in opening the compiled module file.  Check INCLUDE paths.   [RADIAL_GRIDS]
atom.f90(14): error #7002: Error in opening the compiled module file.  Check INCLUDE paths.   [RADIAL_GRIDS]
	[lib/slatec] slatec (checking work to be done)
	[lib/math77] math77 (checking work to be done)
	[lib/local] local (checking work to be done)
login2.ls6(1038)$ make core
	[yambo] Compilation Precision check
	           to compile in SINGLE
	[SETUP] Modules detection [ ################################################################ ] 63/63  
	[SETUP] Dependencies [ ################################################################ ] 63/63  
	[lib/qe_pseudo] qe_pseudo (checking work to be done)
	[lib/qe_pseudo] kind
	[lib/qe_pseudo] constants
	[lib/qe_pseudo] radial_grids
	[lib/qe_pseudo] atom
	[lib/qe_pseudo] parameters
	[lib/qe_pseudo] qe_auxdata
	[lib/qe_pseudo] recvec
	[lib/qe_pseudo] becmod
	[lib/qe_pseudo] pseudo_types
	[lib/qe_pseudo] spin_orb
	[lib/qe_pseudo] invmat
	[lib/qe_pseudo] uspp
	[lib/qe_pseudo] s_psi
	[lib/qe_pseudo] us_module
	[lib/qe_pseudo] init_us_1
	[lib/qe_pseudo] init_us_2
	[lib/qe_pseudo] ylmr2
	[lib/qe_pseudo] simpsn
	[lib/qe_pseudo] upf_to_internal
	[lib/qe_pseudo] read_upf_v1
	[lib/qe_pseudo] read_upf_v2
	[lib/qe_pseudo] upf
	[lib/qe_pseudo] read_uspp
	[lib/qe_pseudo] read_pseudo
	[lib/qe_pseudo] read_ncpp
	[lib/qe_pseudo] struct_fact
	[lib/qe_pseudo] sph_ind
	[lib/qe_pseudo] spinor
	[lib/qe_pseudo] sph_bes
	[lib/qe_pseudo] qvan2
	[lib/qe_pseudo] setqf
	[lib/qe_pseudo] matches
	[lib/qe_pseudo] erf
	[lib/qe_pseudo] allocate_nlpot
	[lib/qe_pseudo] init_run
	[lib/qe_pseudo] qe_pseudo_module
	[lib/qe_pseudo] qe_errore
	[lib/qe_pseudo] addusdens
	[lib/qe_pseudo] sum_bec
	[lib/qe_pseudo] d_matrix
	[lib/qe_pseudo] libqe_pseudo.a (lib)
	[lib/slatec] slatec (checking work to be done)
	[lib/math77] math77 (checking work to be done)
	[lib/local] local (checking work to be done)
	[lib/yambo/driver/src/interface] interface (checking work to be done)
	[lib/yambo/driver/src/main] main (checking work to be done)
	[lib/yambo/driver/src/options] options (checking work to be done)
	[lib/yambo/driver/src/interface] get_running_tool
	[lib/yambo/driver/src/interface] get_running_project
	[lib/yambo/driver/src/interface] get_runlevel
	[lib/yambo/driver/src/interface] get_libraries
	[lib/yambo/driver/src/interface] get_version
	[lib/yambo/driver/src/interface] mod_C_driver
	[lib/yambo/driver/src/interface] C_driver_transfer
	[lib/yambo/driver/src/interface] libyambo_Ydriver_interface.a (lib)
	[lib/yambo/driver/src/main] launcher
	[lib/yambo/driver/src/main] command_line
	[lib/yambo/driver/src/main] input_file
	[lib/yambo/driver/src/main] load_environments
	[lib/yambo/driver/src/main] options_maker
	[lib/yambo/driver/src/main] title
	[lib/yambo/driver/src/main] tool_init
	[lib/yambo/driver/src/main] usage
	[lib/yambo/driver/src/main] use_me
	[lib/yambo/driver/src/main] libyambo_Ydriver_main.a (lib)
	[lib/yambo/driver/src/options] options_help
	[lib/yambo/driver/src/options] libyambo_Ydriver_options.a (lib)
	[src/driver] driver (checking work to be done)
	[src/tools] tools (checking work to be done)
	[src/modules] modules (checking work to be done)
	[src/memory] memory (checking work to be done)
	[src/matrices] matrices (checking work to be done)
	[src/linear_algebra] linear_algebra (checking work to be done)
	[src/parallel] parallel (checking work to be done)
	[src/parser] parser (checking work to be done)
	[src/communicate] communicate (checking work to be done)
	[src/common] common (checking work to be done)
	[src/timing] timing (checking work to be done)
	[src/Yio] Yio (checking work to be done)
	[src/io] io (checking work to be done)
	[src/xc_functionals] xc_functionals (checking work to be done)
	[src/interface] interface (checking work to be done)
	[src/stop_and_restart] stop_and_restart (checking work to be done)
	[src/wf_and_fft] wf_and_fft (checking work to be done)
	[src/bz_ops] bz_ops (checking work to be done)
	[src/coulomb] coulomb (checking work to be done)
	[src/interpolate] interpolate (checking work to be done)
	[src/qp_control] qp_control (checking work to be done)
	[src/setup] setup (checking work to be done)
	[src/tddft] tddft (checking work to be done)
	[src/dipoles] dipoles (checking work to be done)
	[src/pol_function] pol_function (checking work to be done)
	[src/qp] qp (checking work to be done)
	[src/acfdt] acfdt (checking work to be done)
	[src/bse] bse (checking work to be done)
	[src/driver] options_control
	[src/driver] options_interfaces
	[src/driver] options_projects
	[src/driver] options_yambo
	[src/driver] options_ypp
	[src/driver] libdriver.a (lib)
	[src/tools] ct_cptimer
	[src/tools] c_printing
	[src/tools] io
	[src/tools] stack
	[src/tools] memstat
	[src/tools] libtools.a (lib)
	[src/modules] mod_pars
	[src/modules] mod_units
	[src/modules] mod_lexical_sort
	[src/modules] mod_stderr
	[src/modules] mod_openmp
	[src/modules] mod_memory
	[src/modules] mod_parallel
	[src/modules] mod_com_interfcs
	[src/modules] mod_electrons
	[src/modules] mod_com
	[src/modules] mod_cusolverdn_y
	[src/modules] mod_cuda
	[src/modules] mod_matrix_operate
	[src/modules] mod_D_lattice
	[src/modules] mod_descriptors
	[src/modules] mod_R_lattice
	[src/modules] mod_DIPOLES
	[src/modules] mod_matrix
	[src/modules] mod_X
	[src/modules] mod_parallel_interface
	[src/modules] mod_SLK
	[src/modules] mod_drivers
	[src/modules] mod_linear_algebra
	[src/modules] mod_wrapper
	[src/modules] mod_wrapper_omp
	[src/modules] mod_FFT
	[src/modules] mod_LIVE_t
	[src/modules] mod_logo
	[src/modules] mod_cutoff_ws
	[src/modules] mod_timing
	[src/modules] mod_wave_func
	[src/modules] mod_xc_functionals
	[src/modules] mod_global_XC
	[src/modules] mod_frequency
	[src/modules] mod_vec_operate
	[src/modules] mod_functions
	[src/modules] mod_zeros
	[src/modules] mod_atom_proj
	[src/modules] mod_pseudo
	[src/modules] mod_QP
	[src/modules] mod_collision_el
	[src/modules] mod_BS
	[src/modules] mod_BS_solvers
	[src/modules] mod_QP_CTL
	[src/modules] mod_TDDFT
	[src/modules] mod_ACFDT
	[src/modules] mod_MAGNONS
	[src/modules] mod_DICHROISM
	[src/modules] mod_PHOTOLUM
	[src/modules] mod_IO_interfaces
	[src/modules] mod_IO
	[src/modules] mod_ELPH
	[src/modules] mod_PHEL
	[src/modules] mod_interfaces
	[src/modules] mod_X_output
	[src/modules] mod_OUTPUT_simple
	[src/modules] mod_POL_FIT
	[src/modules] mod_RT_lifetimes
	[src/modules] mod_RT_occupations
	[src/modules] mod_real_time
	[src/modules] mod_hamiltonian
	[src/modules] mod_debug
	[src/modules] mod_interpolate
	[src/modules] mod_interpolate_tools
	[src/modules] SET_logicals
	[src/modules] mod_RT_control
	[src/modules] mod_RT_output
	[src/modules] mod_SC
	[src/modules] mod_collision_ext
	[src/modules] mod_electric
	[src/modules] mod_fields
	[src/modules] mod_magnetic
	[src/modules] mod_nl_optics
	[src/modules] mod_plasma
	[src/modules] SET_defaults
	[src/modules] libmodules.a (lib)
	[src/memory] MEM_defaults
	[src/memory] MEM_manager_init
	[src/memory] MEM_library
	[src/memory] MEM_bits
	[src/memory] MEM_report
	[src/memory] MEM_treshold_estimate
	[src/memory] MEM_error
	[src/memory] MEM_free
	[src/memory] MEM_global_mesg
	[src/memory] MEM_manager_alloc
	[src/memory] MEM_manager_messages
	[src/memory] libmemory.a (lib)
	[src/matrices] MATRIX_init
	[src/matrices] MATRIX_duplicate
	[src/matrices] MATRIX_transfer_side_crop
	[src/matrices] MATRIX_BSE_to_PAR
	[src/matrices] MATRIX_PAR_to_from_PAR
	[src/matrices] MATRIX_transfer
	[src/matrices] libmatrices.a (lib)
	[src/linear_algebra] LINEAR_ALGEBRA_driver
	[src/linear_algebra] SERIAL_SVD_inversion
	[src/linear_algebra] SERIAL_inversion
	[src/linear_algebra] SERIAL_diagonalization
	[src/linear_algebra] SERIAL_HERMITIAN_diagonalization
	[src/linear_algebra] SERIAL_lin_system
	[src/linear_algebra] liblinear_algebra.a (lib)
	[src/parallel] check_for_a_redundant_IO
	[src/parallel] PARALLEL_live_message
	[src/parallel] PARALLEL_set_the_active_structures
	[src/parallel] PARALLEL_check_phase_space
	[src/parallel] PARALLEL_Transitions_grouping
	[src/parallel] PARALLEL_add_Q_to_K_list
	[src/parallel] PARALLEL_minimal_index_from_overlaping
	[src/parallel] PARALLEL_get_ENVIRONMENT_structure
	[src/parallel] PARALLEL_get_user_structure
	[src/parallel] PARALLEL_assign_chains_and_COMMs
	[src/parallel] SLK_communicators
	[src/parallel] PARALLEL_scheme_initialize
	[src/parallel] PARALLEL_SETUP_K_scheme
	[src/parallel] PARALLEL_PAR_to_PAR_comms_init
	[src/parallel] PARALLEL_assign_LA_COMMs
	[src/parallel] PARALLEL_WF_index
	[src/parallel] PARALLEL_SND_RCV_plan
	[src/parallel] PARALLEL_structure
	[src/parallel] PARALLEL_build_up_child_INTER_chains
	[src/parallel] PARALLEL_distribute_BZk_using_IBZk
	[src/parallel] PARALLEL_MATRIX_distribute
	[src/parallel] PARALLEL_global_BZINDX
	[src/parallel] PARALLEL_global_defaults
	[src/parallel] PARALLEL_global_reset
	[src/parallel] PARALLEL_global_dimensions
	[src/parallel] PARALLEL_global_ScaLapacK
	[src/parallel] PARALLEL_global_Response_G
	[src/parallel] PARALLEL_global_Self_Energy
	[src/parallel] PARALLEL_global_Response_T
	[src/parallel] PARALLEL_global_Response_IO
	[src/parallel] PARALLEL_global_DIPOLES
	[src/parallel] PARALLEL_global_indexes
	[src/parallel] PARALLEL_index
	[src/parallel] PARALLEL_WF_distribute
	[src/parallel] PARALLEL_Haydock_VEC_COMMs
	[src/parallel] PARALLEL_FREQS_setup
	[src/parallel] libparallel.a (lib)
	[src/parser] PARSER_math
	[src/parser] PARSER_interface
	[src/parser] PARSER
	[src/parser] PARSER_exp
	[src/parser] PARSER_symbols
	[src/parser] PARSER_lib
	[src/parser] mod_parser_m
	[src/parser] mod_itm
	[src/parser] mod_it_tools
	[src/parser] PARSER_close_G
	[src/parser] PARSER_convert_INT
	[src/parser] PARSER_convert_REAL
	[src/parser] PARSER_array
	[src/parser] PARSER_dump_the_additional_lines
	[src/parser] initinfio
	[src/parser] initactivate
	[src/parser] initverbosity
	[src/parser] libparser.a (lib)
	[src/communicate] acknowledge_yambo
	[src/communicate] REPORT_Occupations
	[src/communicate] section
	[src/communicate] REPORT_Energies
	[src/communicate] com_compose_msg
	[src/communicate] com_utilities_subroutines
	[src/communicate] com_utilities_functions
	[src/communicate] com_utilities_netcdf
	[src/communicate] msg_manager
	[src/communicate] msg_characters_vector_int
	[src/communicate] msg_integers_vector_int
	[src/communicate] msg_reals_vector_int
	[src/communicate] DESC_write
	[src/communicate] OUTPUT_unit_conversion
	[src/communicate] OUTPUT_add_column
	[src/communicate] libcommunicate.a (lib)
	[src/common] eval_G_minus_G
	[src/common] G_rot_grid
	[src/common] G_index
	[src/common] G_index_energy_factor
	[src/common] eval_Gradient
	[src/common] FREQUENCIES_damping
	[src/common] FREQUENCIES_setup
	[src/common] FREQUENCIES_coarse_grid
	[src/common] FREQUENCIES_Green_Function
	[src/common] FREQUENCIES_reset
	[src/common] FREQUENCIES_set_reference_point
	[src/common] FREQUENCIES_merge
	[src/common] Kramers_Kronig
	[src/common] Convolve
	[src/common] RIntegrate
	[src/common] Laplace_transform
	[src/common] CIntegrate
	[src/common] QPartilize
	[src/common] Lorentzian_FT
	[src/common] OCCUPATIONS_Fermi
	[src/common] OCCUPATIONS_Extend
	[src/common] OCCUPATIONS_Gaps
	[src/common] OCCUPATIONS_Extend_Double_Grid
	[src/common] LEVELS_respect_degenerations
	[src/common] crystal_lattice
	[src/common] QP_state_print
	[src/common] QP_state_group
	[src/common] spline_fit
	[src/common] OBS_rotate
	[src/common] device_memcpy
	[src/common] device_memcpy_mod
	[src/common] device_auxfunc
	[src/common] device_auxfunc_mod
	[src/common] device_fbuff
	[src/common] device_fbuff_mod
	[src/common] deviceXlib_mod
	[src/common] libcommon.a (lib)
	[src/timing] TIMING_clock_write
	[src/timing] TIMING_overview
mv: cannot move 'libtiming.a' to '/scratch/00657/dimakis/yambo-5.1.1/lib/libtiming.a': Device or resource busy
make[2]: *** [/scratch/00657/dimakis/yambo-5.1.1/config/mk/local/operations.mk:9: lib] Error 1
	[driver] yambo (checking work to be done)
yambo linking failed. Check log/compile_yambo.log
make[1]: *** [config/mk/global/actions/compile_yambo.mk:42: yambo] Error 1
yambo build failed

Code: Select all

login2.ls6(1039)$ ./configure -enable-hdf5-par-io --with-lapack-libs="-L$MKLROOT -lmkl_intel_lp64  -lmkl_sequential -lmkl_core " -with-scalapack-libs="-L$MKLROOT -lmkl_scalapack_lp64 "  --enable-open-mp --with-fft-libs="-mkl"

# [VER] 5.1
#
# Legend: [E]=external library [C]=internal lib to be compiled [I]=internal lib already compiled [X]=used [-]=not used
# 
# - GENERAL CONFIGURATIONS -
# 
# [SYS] linux@x86_64
# [SRC] /scratch/00657/dimakis/yambo-5.1.1
# [BRN] 
# [CMP] /scratch/00657/dimakis/yambo-5.1.1
# [TGT] /scratch/00657/dimakis/yambo-5.1.1
# [BIN] /scratch/00657/dimakis/yambo-5.1.1/bin
# [LIB] /scratch/00657/dimakis/yambo-5.1.1/lib/external
#
# [EDITOR] vim
# [ MAKE ] make
#
# [-] Double precision
# [X] Keep object files
# [X] Run-Time timing profile 
# [-] Run-Time memory profile 
#
# - SCRIPTS -
#
# [-] YDB: Yambo DataBase
# [-] YAMBOpy: Yambo Python scripts
# 
# - PARALLEL/CUDA SUPPORT -
#
# [-] CUDA
# [E] MPI
# [X] OpenMP
# 
# - I/O -
#
# [X]: Parallel I/O (via HDF5)
# [I]: HDF5 Parallel_lib
# [I]: NETCDF Large Files Support enabled, Version 4
# [-]: Parallel NETCDF 
# [X]: Parallel HDF5 NO Data Compression
# 
# - LIBRARIES - 
#
# [-] FUTILE  :  
#                  
# [-] YAML    :  
#                  
# [I] IOTK    : /scratch/00657/dimakis/yambo-5.1.1/lib/external/intel/mpiifort/lib/libiotk.a (QE hdf5-support)
#                 -I/scratch/00657/dimakis/yambo-5.1.1/lib/external/intel/mpiifort/include/
# [-] ETSF_IO :  
#                  
# [I] NETCDF  : /scratch/00657/dimakis/yambo-5.1.1/lib/external/intel/mpiifort/v4/parallel/lib/libnetcdff.a /scratch/00657/dimakis/yambo-5.1.1/lib/external/intel/mpiifort/v4/parallel/lib/libnetcdf.a 
#                 -I/scratch/00657/dimakis/yambo-5.1.1/lib/external/intel/mpiifort/v4/parallel/include -I/scratch/00657/dimakis/yambo-5.1.1/lib/external/intel/mpiifort/v4/parallel/include 
# [I] HDF5    : /scratch/00657/dimakis/yambo-5.1.1/lib/external/intel/mpiifort/v4/parallel/lib/libhdf5_hl_fortran.a /scratch/00657/dimakis/yambo-5.1.1/lib/external/intel/mpiifort/v4/parallel/lib/libhdf5_fortran.a /scratch/00657/dimakis/yambo-5.1.1/lib/external/intel/mpiifort/v4/parallel/lib/libhdf5_hl.a /scratch/00657/dimakis/yambo-5.1.1/lib/external/intel/mpiifort/v4/parallel/lib/libhdf5.a -lz -lm -ldl -lcurl
#                 -I/scratch/00657/dimakis/yambo-5.1.1/lib/external/intel/mpiifort/v4/parallel/include
#
# > MATH: (FFTW MKL) 
#
# [E] FFT       : -mkl
#                 
# [E] BLAS      : -L/opt/intel/compilers_and_libraries_2020.1.217/linux/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lpthread -lm
# [E] LAPACK    : -L/opt/intel/compilers_and_libraries_2020.1.217/linux/mkl -lmkl_intel_lp64  -lmkl_sequential -lmkl_core 
# [-] SCALAPACK :  
# [-] BLACS     : 
# [-] PETSC     :  
#                  
# [-] SLEPC     :  
#                  
#
# > OTHERs
#
# [I] LibXC     : /scratch/00657/dimakis/yambo-5.1.1/lib/external/intel/mpiifort/lib/libxcf90.a /scratch/00657/dimakis/yambo-5.1.1/lib/external/intel/mpiifort/lib/libxcf03.a  /scratch/00657/dimakis/yambo-5.1.1/lib/external/intel/mpiifort/lib/libxc.a
#                 -I/scratch/00657/dimakis/yambo-5.1.1/lib/external/intel/mpiifort/include
# [E] MPI       : -L/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -Xlinker --enable-new-dtags -Xlinker -rpath -Xlinker /opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib/release -Xlinker -rpath -Xlinker /opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -lmpifort -lmpi -ldl -lrt -lpthread 
#                 -I/opt/intel/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include 
#
# - COMPILERS -
#
# FC kind = intel ifort version 19.1.1.217
# MPI kind= Intel(R) MPI Library 2019 Update 9 for Linux* OS
#
# [ CPP ] icc -E -ansi -ansi -D_HDF5_LIB -D_HDF5_IO -D_PAR_IO -D_MPI -D_FFTW -D_FFTW_OMP     -D_OPENMP -D_TIMING     -D_P2Y_QEXSD_HDF5
# [ FPP ] fpp -free -P -D_HDF5_LIB -D_HDF5_IO -D_PAR_IO -D_MPI -D_FFTW -D_FFTW_OMP     -D_OPENMP -D_TIMING    
# [ CC  ] mpiicc -O2 -std=gnu99 -no-multibyte-chars -D_C_US -D_FORTRAN_US
# [ FC  ] mpiifort -assume bscc -O3 -g -ip    -qopenmp 
# [ FCUF] -assume bscc -O0 -g   
# [ F77 ] mpiifort -assume bscc -O3 -g -ip   
# [ F77U] -assume bscc -O0 -g   
# [Cmain] -nofor_main
#
# You can modify compilers and flags by editing the file "config/setup"
#
login2.ls6(1040)$ 

Code: Select all

login2.ls6(1025)$ export FC=ifort 
login2.ls6(1026)$ export F77=ifort
login2.ls6(1027)$ export CPP="icc -E -ansi"
login2.ls6(1028)$ export CC=icc 
login2.ls6(1029)$ export FPP="fpp -free -P"
login2.ls6(1030)$ 
login2.ls6(1030)$ 
login2.ls6(1030)$ 
login2.ls6(1030)$ export F90SUFFIX=".f90"
login2.ls6(1031)$ export MPIFC=mpiifort
login2.ls6(1032)$ export MPIF77=mpiifort
login2.ls6(1033)$ export MPICC=mpiicc
login2.ls6(1034)$ export MPICXX=mpiicpc

Code: Select all

export FC=ifort 
export F77=ifort
export CPP="icc -E -ansi"
export CC=icc 
export FPP="fpp -free -P"
export F90SUFFIX=".f90"
export MPIFC=mpiifort
export MPIF77=mpiifort
export MPICC=mpiicc
export MPICXX=mpiicpc

./configure \
    --enable-open-mp --enable-mpi --enable-hdf5-par-io \
    --enable-msgs-comps --enable-time-profile --enable-memory-profile \
    --with-blas-libs="-L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl" \
    --with-lapack-libs="-L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl" \
    --with-scalapack-libs="-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64" \
    --with-blacs-libs="-L${MKLROOT}/lib/intel64 -lmkl_blacs_intelmpi_lp64" \
    --with-fft-includedir="${MKLROOT}/include" \
    --with-fft-libs="-L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl" \
    --with-extlibs-path=${HOME}/opt/yambo-ext-libs

make -j4 core