Compile yambo-5.0.1

[greatqi]

(1) the compiler (vendor and release: e.g. intel 10.1)

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intel 2020 imkl 2020 gcc-8.2.0 Python 3.6.8 

(2) the architecture (e.g. 64-bit IBM SP5)

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Linux login01 3.10.0-1127.el7.x86_64 #1 SMP Tue Mar 31 23:36:51 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux

(3) if the problems occur compiling in serial/in parallel

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checking for xlf90... no
checking for f90... no
checking for pgf90... no
checking for pghpf... no
checking for epcf90... no
checking for gfortran... gfortran
checking whether we are using the GNU Fortran compiler... yes
checking whether gfortran accepts -g... yes
checking if the current OS is supported... yes
configure: WIDESETUP: using build_os="linux"
configure: WIDESETUP: using F90SUFFIX=".f90"
configure: WIDESETUP: using AR="ar"
configure: WIDESETUP: using AR_FLAGS="-ru"
checking for Fortran flag to compile .f90 files... none
checking for gfortran kind and version... gfortran GNU Fortran (GCC) 4.8.5 20150623 (Red Hat 4.8.5-39) unknown
checking for specific gfortran flags... -O3 -g -mtune=native
checking for specific Open-MP flags... -fopenmp
checking for specific gcc flags... -O2
checking for specific unoptimized flags... -O0 -g -mtune=native
checking for specific NETCDF flags... -DgFortran
checking how to get verbose linking output from gfortran... -v
checking for Fortran libraries of gfortran...  -L/usr/lib/gcc/x86_64-redhat-linux/4.8.5 -L/usr/lib/gcc/x86_64-redhat-linux/4.8.5/../../../../lib64 -L/lib/../lib64 -L/usr/lib/../lib64 -L/usr/lib/gcc/x86_64-redhat-linux/4.8.5/../../.. -lgfortran -lm -lquadmath
checking for dummy main to link with Fortran libraries... none
checking for Fortran name-mangling scheme... lower case, underscore, no extra underscore
checking for external C routine (test) naming scheme... test_
checking for Fortran flag needed to accept free-form source... none
checking fortran 90 modules inclusion flag... -I
configure: testing C-preprocessor gcc -E -P
checking if C precompiler works on C source... yes
configure: testing FC-preprocessor gfortran -E -P -cpp
checking if FC precompiler works on FC source... yes
checking whether we are using the GNU Fortran 77 compiler... yes
checking whether gfortran accepts -g... yes
checking if Fortran 77 compiler gfortran works... yes
checking for mpipgifort... no
checking for mpiifort... no
checking for mpifort... no
checking for mpif90... no
checking for mpxlf90... no
checking for mpxlf... no
checking for mpf90... no
checking for mpxlf95... no
checking for mpxlf_r... no
checking for a working mpif.h... no
checking for a working mpi.h... no
checking for a working mpi module... no
configure: WARNING: could not compile a FORTRAN mpi test program. YAMBO serial only.

(4) the version of Yambo (revision number/major release version)

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yambo-5.0.1

(5) the relevant compiler error message

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make[1]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'

>>>[Making lapack]<<<
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/lapack'
make[2]: Nothing to be done for `all'.
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/lapack'
make[1]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[1]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
for target in yambo ypp a2y c2y p2y  yambo_ph ypp_ph  yambo_sc ypp_sc yambo_rt ypp_rt yambo_nl ypp_nl      ; do rm -f "/seu_share/home/Sun/yambo/yambo-5.0.1/bin/$target" ; make $target; if test ! -f "/seu_share/home/Sun/yambo/yambo-5.0.1/bin/$target"; then echo "$target build failed"; break;fi ; done
make[1]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
 
>>>[Making lapack]<<<
make[3]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/lapack'
make[3]: Nothing to be done for `all'.
make[3]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/lapack'
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
 
>>>[Making qe_pseudo]<<<
<command-line>: warning: ISO C99 requires whitespace after the macro name
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/qe_pseudo'
Saving objects in .objects__lock_HDF5_LIB_HDF5_IO_FFTW_SCALAPACK_TIMING_MEM_CHECK
Loading objects from __lock_HDF5_LIB_HDF5_IO_FFTW_TIMING
cd /seu_share/home/Sun/yambo/yambo-5.0.1/lib/qe_pseudo; /seu_share/home/Sun/yambo/yambo-5.0.1/sbin/moduledep.sh atom.o becmod.o constants.o kind.o parameters.o pseudo_types.o s_psi.o uspp.o qe_auxdata.o invmat.o init_us_1.o init_us_2.o radial_grids.o ylmr2.o us_module.o recvec.o spin_orb.o simpsn.o upf_to_internal.o upf.o read_upf_v1.o read_upf_v2.o read_pseudo.o read_ncpp.o read_uspp.o struct_fact.o sph_ind.o spinor.o sph_bes.o qvan2.o setqf.o matches.o erf.o allocate_nlpot.o init_run.o qe_pseudo_module.o qe_errore.o addusdens.o sum_bec.o d_matrix.o > /seu_share/home/Sun/yambo/yambo-5.0.1/lib/qe_pseudo/make.dep
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/qe_pseudo'
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/qe_pseudo'
ar: creating libqe_pseudo.a
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/qe_pseudo'
 
>>>[Making slatec]<<<
<command-line>: warning: ISO C99 requires whitespace after the macro name
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/slatec'
ar: creating libslatec.a
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/slatec'
 
>>>[Making math77]<<<
<command-line>: warning: ISO C99 requires whitespace after the macro name
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/math77'
ar: creating libmath77.a
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/math77'
 
>>>[Making local]<<<
<command-line>: warning: ISO C99 requires whitespace after the macro name
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/local'
ar: creating liblocal.a
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/local'
 
>>>[Making lib/yambo/interface]<<<
<command-line>: warning: ISO C99 requires whitespace after the macro name
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/yambo/driver/src/interface'
ar: creating libyambo_driver_interface.a
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/yambo/driver/src/interface'
 
>>>[Making lib/yambo/main]<<<
<command-line>: warning: ISO C99 requires whitespace after the macro name
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/yambo/driver/src/main'
ar: creating libyambo_driver_main.a
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/yambo/driver/src/main'
 
>>>[Making lib/yambo/options]<<<
<command-line>: warning: ISO C99 requires whitespace after the macro name
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/yambo/driver/src/options'
ar: creating libyambo_driver_options.a
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/yambo/driver/src/options'
 
>>>[Making driver]<<<
<command-line>: warning: ISO C99 requires whitespace after the macro name
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1/src/driver'
ar: creating libdriver.a
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1/src/driver'
 
>>>[Making tools]<<<
<command-line>: warning: ISO C99 requires whitespace after the macro name
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1/src/tools'
ar: creating libtools.a
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1/src/tools'
 
>>>[Making modules]<<<
<command-line>: warning: ISO C99 requires whitespace after the macro name
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1/src/modules'
mod_D_lattice.f90:28:5:

  use pars,        ONLY:SP,lchlen,cONE,cZERO,cI,schlen
     1
Fatal Error: Cannot read module file ‘pars.mod’ opened at (1), because it was created by a different version of GNU Fortran
compilation terminated.
make[2]: *** [mod_D_lattice.o] Error 1
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1/src/modules'
make[1]: *** [yambo] Error 2
make[1]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
yambo build failed

[claudio]

Dear grestqi

plase put your affiliation in the message,
and send us also the files

Code: Select all

 config.log

and the

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config/setup 

.

From your output it seems that you are mixing intel fortran compiler with the gfortran one.
Probably one for parallel and one for serial I don't know.

Try to do

Code: Select all

./configure FC=mpiifort F77=mpiifort  CC=mpiicc

best
Claudio

[greatqi]

Dear claudio，

I attach the following two files. Thank you very much!

Your sincerely,

Qi

[greatqi]

Dear Claudio，

When I use the

Code: Select all

./configure FC=mpiifort F77=mpiifort  CC=mpiicc

checking for vim... vim
checking for gcc... mpiicc
checking whether the C compiler works... no
configure: error: in `/seu_share/home/Sun/yambo/yambo-5.0.1':
configure: error: C compiler cannot create executables

but when I use the which gcc
it told me
/seu_share/apps/gcc/5.4.0/bin/gcc.

I am a little puzzled. THank you very much!

[Davide Sangalli]

Dear grestqi,
it seems the mpiicc command does not exist in your machine.
This is why the last try did not work

Instead for the first try the relevant error is the following one:

Code: Select all

mod_D_lattice.f90:28:5:

  use pars,        ONLY:SP,lchlen,cONE,cZERO,cI,schlen
     1
Fatal Error: Cannot read module file ‘pars.mod’ opened at (1), because it was created by a different version of GNU Fortran
compilation terminated.

It seems to me that you first tried to compile with a compiler and then did a second try with another version.
Try to do a

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make clean_all

and then recompile just using

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./configure

Best,
D.

P.S: please add the signature to your user. It is a rule of the forum

[greatqi]

Dear Claudi,

I did it as follows.

Then I module load intel2020 imkl2020 openmpi-1.8-x86_64 anaconda3 gcc-8.2.0
It cannot works as follows,

Code: Select all

./testsecond; ./testdsecnd; ./testieee; ./testversion )
make[5]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/lapack/lapack-3.9.0/INSTALL'
ifort -O2 -frecursive  -o testlsame lsame.o lsametst.o
ifort: command line warning #10006: ignoring unknown option '-frecursive'
ifort -O2 -frecursive  -o testslamch slamch.o lsame.o slamchtst.o
ifort: command line warning #10006: ignoring unknown option '-frecursive'
ifort -O2 -frecursive  -o testdlamch dlamch.o lsame.o dlamchtst.o
ifort: command line warning #10006: ignoring unknown option '-frecursive'
ifort -O2 -frecursive  -c -o second_INT_ETIME.o second_INT_ETIME.f
ifort: command line warning #10006: ignoring unknown option '-frecursive'
second_INT_ETIME.f(53): error #6407: This symbolic name is not an intrinsic function name or an intrinsic subroutine name.   [ETIME]
      INTRINSIC          ETIME
-------------------------^
compilation aborted for second_INT_ETIME.f (code 1)
make[5]: *** [second_INT_ETIME.o] Error 1
make[5]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/lapack/lapack-3.9.0/INSTALL'
  ASCII character set
  Tests completed
  Epsilon                      =   5.9604645E-08
  Safe minimum                 =   1.1754944E-38
  Base                         =    2.000000    
  Precision                    =   1.1920929E-07
  Number of digits in mantissa =    24.00000    
  Rounding mode                =    1.000000    
  Minimum exponent             =   -125.0000    
  Underflow threshold          =   1.1754944E-38
  Largest exponent             =    128.0000    
  Overflow threshold           =   3.4028235E+38
  Reciprocal of safe minimum   =   8.5070592E+37
  Epsilon                      =   1.110223024625157E-016
  Safe minimum                 =   2.225073858507201E-308
  Base                         =    2.00000000000000     
  Precision                    =   2.220446049250313E-016
  Number of digits in mantissa =    53.0000000000000     
  Rounding mode                =    1.00000000000000     
  Minimum exponent             =   -1021.00000000000     
  Underflow threshold          =   2.225073858507201E-308
  Largest exponent             =    1024.00000000000     
  Overflow threshold           =   1.797693134862316E+308
  Reciprocal of safe minimum   =   4.494232837155790E+307
/bin/sh: line 1: ./testsecond: No such file or directory
/bin/sh: line 1: ./testdsecnd: No such file or directory
/bin/sh: line 1: ./testieee: No such file or directory
/bin/sh: line 1: ./testversion: No such file or directory
make[4]: *** [lapack_install] Error 127
make[4]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/lapack/lapack-3.9.0'
make[3]: *** [package-ready-stamp] Error 2
make[3]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/lapack'
make[2]: *** [lapack] Error 2
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
lapack build failed
 
>>>[Making qe_pseudo]<<<
Warning #2216: '=' assumed following macro name "_libqe_pseudo" in command-line definition

make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/qe_pseudo'
creating folder /seu_share/home/Sun/yambo/yambo-5.0.1//include//modules__HDF5_IO_TIMING
cd /seu_share/home/Sun/yambo/yambo-5.0.1/lib/qe_pseudo; /seu_share/home/Sun/yambo/yambo-5.0.1/sbin/moduledep.sh atom.o becmod.o constants.o kind.o parameters.o pseudo_types.o s_psi.o uspp.o              qe_auxta.o invmat.o init_us_1.o init_us_2.o radial_grids.o ylmr2.o              us_module.o recvec.o spin_orb.o simpsn.o upf_to_internal.o upf.o              read_upf_v1.o read_upf_v2.o read_pseudo.o read_ncpp.o reauspp.o struct_fact.o              sph_ind.o spinor.o sph_bes.o qvan2.o setqf.o matches.o erf.o allocate_nlpot.o              init_run.o qe_pseudo_module.o qe_errore.o addusdens.o sum_bec.o              d_matrio > /seu_share/home/Sun/yambo/yambo-5.0.1/lib/qe_pseudo/make.dep
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/qe_pseudo'
make[2]: Entering directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/qe_pseudo'
kind.f90(42): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.
        WRITE( stdout,'(/,T2,A,T78,A,2(/,T2,A,T75,I6),3(/,T2,A,T67,E14.8))') &
--------------------------------------------------------------------^
kind.f90(48): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.
        WRITE( stdout,'(/,T2,A,T78,A,2(/,T2,A,T75,I6),3(/,T2,A,T67,E14.8))') &
--------------------------------------------------------------------^
kind.F constants.F radial_grids.F atom.F parameters.F qe_auxdata.F recvec.F becmod.F pseudo_types.F spin_orb.F invmat.F uspp.F s_psi.F us_module.F init_us_1.F init_us_2.F ylmr2.F simpsn.F upf_to_internal.F reaupf_v1.F read_upf_v2.f90(18): error #7002: Error in opening the compiled module file.  Check INCLUDE paths.   [IOTK_MODULE]
        USE iotk_module
------------^
read_upf_v2.f90(52): error #6632: Keyword arguments are invalid without an explicit interface.   [ATTR]
   CALL iotk_open_read(u, attr=attr, root=root, ierr=ierr_)
--------------------------^
read_upf_v2.f90(52): error #6632: Keyword arguments are invalid without an explicit interface.   [ROOT]
   CALL iotk_open_read(u, attr=attr, root=root, ierr=ierr_)
-------------------------------------^
read_upf_v2.f90(52): error #6632: Keyword arguments are invalid without an explicit interface.   [IERR]
   CALL iotk_open_read(u, attr=attr, root=root, ierr=ierr_)
------------------------------------------------^
read_upf_v2.f90(56): error #6632: Keyword arguments are invalid without an explicit interface.   [IERR]
       CALL iotk_close_read(u,ierr=ierr_)
------------------------------^
read_upf_v2.f90(68): error #6632: Keyword arguments are invalid without an explicit interface.   [FOUND]
   CALL iotk_scan_begin(u,'PP_INFO',found=found)
------------------------------------^
read_upf_v2.f90(37): error #6279: A specification expression object must be a dummy argument, a COMMON block object, or an object accessible through host or use association.   [IOTK_NAMLENX]
   CHARACTER(len=iotk_namlenx) :: root
-----------------^
read_upf_v2.f90(38): error #7915: A specification expression object must be a dummy argument, a COMMON block object, or an object accessible through host or use association - may be used in multiple contained ocedures.   [IOTK_ATTLENX]
   CHARACTER(len=iotk_attlenx) :: attr
-----------------^
read_upf_v2.f90(38): error #6404: This name does not have a type, and must have an explicit type.   [IOTK_ATTLENX]
   CHARACTER(len=iotk_attlenx) :: attr
-----------------^
read_upf_v2.f90(37): error #6404: This name does not have a type, and must have an explicit type.   [IOTK_NAMLENX]
   CHARACTER(len=iotk_namlenx) :: root
-----------------^
read_upf_v2.f90(144): error #6632: Keyword arguments are invalid without an explicit interface.   [ATTR]
      CALL iotk_scan_empty(u, 'PP_HEADER', attr=attr)
-------------------------------------------^
read_upf_v2.f90(145): error #6632: Keyword arguments are invalid without an explicit interface.   [DEFAULT]
         CALL iotk_scan_attr(attr, 'generated',      upf%generated, default=' ')
--------------------------------------------------------------------^
read_upf_v2.f90(146): error #6632: Keyword arguments are invalid without an explicit interface.   [DEFAULT]
         CALL iotk_scan_attr(attr, 'author',         upf%author,    default='anonymous')
--------------------------------------------------------------------^
read_upf_v2.f90(147): error #6632: Keyword arguments are invalid without an explicit interface.   [DEFAULT]
         CALL iotk_scan_attr(attr, 'date',           upf%date,      default=' ')
--------------------------------------------------------------------^
read_upf_v2.f90(148): error #6632: Keyword arguments are invalid without an explicit interface.   [DEFAULT]
         CALL iotk_scan_attr(attr, 'comment',        upf%comment,   default=' ')
--------------------------------------------------------------------^
read_upf_v2.f90(156): error #6632: Keyword arguments are invalid without an explicit interface.   [DEFAULT]
         CALL iotk_scan_attr(attr, 'is_coulomb',     upf%tcoulombp, default=.false.)
--------------------------------------------------------------------^
read_upf_v2.f90(158): error #6632: Keyword arguments are invalid without an explicit interface.   [DEFAULT]
         CALL iotk_scan_attr(attr, 'has_so',         upf%has_so,    default=.false.)
--------------------------------------------------------------------^
read_upf_v2.f90(159): error #6632: Keyword arguments are invalid without an explicit interface.   [DEFAULT]
         CALL iotk_scan_attr(attr, 'has_wfc',        upf%has_wfc,   default=upf%tpawp)
--------------------------------------------------------------------^
read_upf_v2.f90(160): error #6632: Keyword arguments are invalid without an explicit interface.   [DEFAULT]
         CALL iotk_scan_attr(attr, 'has_gipaw',      upf%has_gipaw, default=.false.)
--------------------------------------------------------------------^
read_upf_v2.f90(173): error #6632: Keyword arguments are invalid without an explicit interface.   [DEFAULT]
         CALL iotk_scan_attr(attr, 'total_psenergy', upf%etotps,    default=0._dp)
--------------------------------------------------------------------^
read_upf_v2.f90(174): error #6632: Keyword arguments are invalid without an explicit interface.   [DEFAULT]
         CALL iotk_scan_attr(attr, 'wfc_cutoff',     upf%ecutwfc,   default=0._dp)
--------------------------------------------------------------------^
read_upf_v2.f90(175): error #6632: Keyword arguments are invalid without an explicit interface.   [DEFAULT]
         CALL iotk_scan_attr(attr, 'rho_cutoff',     upf%ecutrho,   default=0._dp)
--------------------------------------------------------------------^
read_upf_v2.f90(176): error #6632: Keyword arguments are invalid without an explicit interface.   [DEFAULT]
         CALL iotk_scan_attr(attr, 'l_max',          upf%lmax,      default=0)
--------------------------------------------------------------------^
read_upf_v2.f90(177): error #6632: Keyword arguments are invalid without an explicit interface.   [DEFAULT]
         CALL iotk_scan_attr(attr, 'l_max_rho',      upf%lmax_rho,  default=2*upf%lmax)
--------------------------------------------------------------------^
read_upf_v2.f90(178): error #6632: Keyword arguments are invalid without an explicit interface.   [DEFAULT]
         CALL iotk_scan_attr(attr, 'l_local',        upf%lloc,      default=0)
--------------------------------------------------------------------^
read_upf_v2.f90(200): error #6632: Keyword arguments are invalid without an explicit interface.   [ATTR]
      CALL iotk_scan_begin(u, 'PP_MESH', attr=attr)
-----------------------------------------^
read_upf_v2.f90(202): error #6632: Keyword arguments are invalid without an explicit interface.   [DEFAULT]
      CALL iotk_scan_attr(attr, 'dx',   upf%dx,    default=0._dp)
---------------------------------------------------^
read_upf_v2.f90(203): error #6632: Keyword arguments are invalid without an explicit interface.   [DEFAULT]
      CALL iotk_scan_attr(attr, 'mesh', upf%mesh,  default=upf%mesh)
---------------------------------------------------^
read_upf_v2.f90(204): error #6632: Keyword arguments are invalid without an explicit interface.   [DEFAULT]
      CALL iotk_scan_attr(attr, 'xmin', upf%xmin,  default=0._dp)
---------------------------------------------------^
read_upf_v2.f90(722): catastrophic error: Too many errors, exiting
compilation aborted for read_upf_v2.f90 (code 1)
make[2]: *** [read_upf_v2.o] Error 1
make[2]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/qe_pseudo'
make[1]: *** [yambo] Error 2
make[1]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1'
yambo build failed

Yours sincerely,

Qi

[Davide Sangalli]

To fix the compilation of the lapack library you can do the following:

Open the lapack library configuration file

Code: Select all

vim lib/lapack/make.inc_lib

and do the following change (i.e. comment line 49 and uncomment 56)

Code: Select all

diff --git a/lib/lapack/make.inc_lib b/lib/lapack/make.inc_lib
index 593636fec..9443ef11f 100644
--- a/lib/lapack/make.inc_lib
+++ b/lib/lapack/make.inc_lib
@@ -46,14 +46,14 @@ RANLIB   = ranlib
 #TIMER = EXT_ETIME_
 #  For gfortran compiler:  SECOND and DSECND will use a call to the
 #  INTERNAL FUNCTION ETIME
-TIMER = INT_ETIME
+#TIMER = INT_ETIME
 #  If your Fortran compiler does not provide etime (like Nag Fortran
 #  Compiler, etc...) SECOND and DSECND will use a call to the
 #  INTERNAL FUNCTION CPU_TIME
 #TIMER = INT_CPU_TIME
 #  If none of these work, you can use the NONE value.
 #  In that case, SECOND and DSECND will always return 0.
-#TIMER = NONE
+TIMER = NONE
 
 #  Uncomment the following line to include deprecated routines in
 #  the LAPACK library.

then do

Code: Select all

rm lib/lapack/*stamp*
make yambo

It should compile

[greatqi]

I did it as you instructed.
and module gcc-8.2.0 intel2020 imk2020 openmpi-4.2.0

read_upf_v2.f90(37): error #6404: This name does not have a type, and must have an explicit type. [IOTK_NAMLENX]
CHARACTER(len=iotk_namlenx) :: root
-----------------^
read_upf_v2.f90(144): error #6632: Keyword arguments are invalid without an explicit interface. [ATTR]
CALL iotk_scan_empty(u, 'PP_HEADER', attr=attr)
-------------------------------------------^
read_upf_v2.f90(145): error #6632: Keyword arguments are invalid without an explicit interface. [DEFAULT]
CALL iotk_scan_attr(attr, 'generated', upf%generated, default=' ')
--------------------------------------------------------------------^
read_upf_v2.f90(146): error #6632: Keyword arguments are invalid without an explicit interface. [DEFAULT]
CALL iotk_scan_attr(attr, 'author', upf%author, default='anonymous')
--------------------------------------------------------------------^
read_upf_v2.f90(147): error #6632: Keyword arguments are invalid without an explicit interface. [DEFAULT]
CALL iotk_scan_attr(attr, 'date', upf%date, default=' ')
--------------------------------------------------------------------^
read_upf_v2.f90(148): error #6632: Keyword arguments are invalid without an explicit interface. [DEFAULT]
CALL iotk_scan_attr(attr, 'comment', upf%comment, default=' ')
--------------------------------------------------------------------^
read_upf_v2.f90(156): error #6632: Keyword arguments are invalid without an explicit interface. [DEFAULT]
CALL iotk_scan_attr(attr, 'is_coulomb', upf%tcoulombp, default=.false.)
--------------------------------------------------------------------^
read_upf_v2.f90(158): error #6632: Keyword arguments are invalid without an explicit interface. [DEFAULT]
CALL iotk_scan_attr(attr, 'has_so', upf%has_so, default=.false.)
--------------------------------------------------------------------^
read_upf_v2.f90(159): error #6632: Keyword arguments are invalid without an explicit interface. [DEFAULT]
CALL iotk_scan_attr(attr, 'has_wfc', upf%has_wfc, default=upf%tpawp)
--------------------------------------------------------------------^
read_upf_v2.f90(160): error #6632: Keyword arguments are invalid without an explicit interface. [DEFAULT]
CALL iotk_scan_attr(attr, 'has_gipaw', upf%has_gipaw, default=.false.)
--------------------------------------------------------------------^
read_upf_v2.f90(173): error #6632: Keyword arguments are invalid without an explicit interface. [DEFAULT]
CALL iotk_scan_attr(attr, 'total_psenergy', upf%etotps, default=0._dp)
--------------------------------------------------------------------^
read_upf_v2.f90(174): error #6632: Keyword arguments are invalid without an explicit interface. [DEFAULT]
CALL iotk_scan_attr(attr, 'wfc_cutoff', upf%ecutwfc, default=0._dp)
--------------------------------------------------------------------^
read_upf_v2.f90(175): error #6632: Keyword arguments are invalid without an explicit interface. [DEFAULT]
CALL iotk_scan_attr(attr, 'rho_cutoff', upf%ecutrho, default=0._dp)
--------------------------------------------------------------------^
read_upf_v2.f90(176): error #6632: Keyword arguments are invalid without an explicit interface. [DEFAULT]
CALL iotk_scan_attr(attr, 'l_max', upf%lmax, default=0)
--------------------------------------------------------------------^
read_upf_v2.f90(177): error #6632: Keyword arguments are invalid without an explicit interface. [DEFAULT]
CALL iotk_scan_attr(attr, 'l_max_rho', upf%lmax_rho, default=2*upf%lmax)
--------------------------------------------------------------------^
read_upf_v2.f90(178): error #6632: Keyword arguments are invalid without an explicit interface. [DEFAULT]
CALL iotk_scan_attr(attr, 'l_local', upf%lloc, default=0)
--------------------------------------------------------------------^
read_upf_v2.f90(200): error #6632: Keyword arguments are invalid without an explicit interface. [ATTR]
CALL iotk_scan_begin(u, 'PP_MESH', attr=attr)
-----------------------------------------^
read_upf_v2.f90(202): error #6632: Keyword arguments are invalid without an explicit interface. [DEFAULT]
CALL iotk_scan_attr(attr, 'dx', upf%dx, default=0._dp)
---------------------------------------------------^
read_upf_v2.f90(203): error #6632: Keyword arguments are invalid without an explicit interface. [DEFAULT]
CALL iotk_scan_attr(attr, 'mesh', upf%mesh, default=upf%mesh)
---------------------------------------------------^
read_upf_v2.f90(204): error #6632: Keyword arguments are invalid without an explicit interface. [DEFAULT]
CALL iotk_scan_attr(attr, 'xmin', upf%xmin, default=0._dp)
---------------------------------------------------^
read_upf_v2.f90(722): catastrophic error: Too many errors, exiting
compilation aborted for read_upf_v2.f90 (code 1)
make[1]: *** [read_upf_v2.o] Error 1
make[1]: Leaving directory `/seu_share/home/Sun/yambo/yambo-5.0.1/lib/qe_pseudo'
make: *** [yambo] Error 2

[sitangshu]

Hello all,

I am also getting a similar problem installing yambo 5.0*:
I tried to change the lapack lines, but the error persists.

My config specs are: ./configure --enable-mpi MPIFC=mpif90 MPIF77=mpif77 MPICC=mpicc --enable-3d-fft --enable-dp
The log is also attached.

ERROR:
*************************************************************************************************************************************

>>>[Making modules]<<<
<command-line>:0:12: warning: ISO C99 requires whitespace after the macro name
make[1]: Entering directory `/data_hpc/home/sitangshu/softwares/yambo-5.0.1/src/modules'
cd /home/sitangshu/data_hpc/softwares/yambo-5.0.1/src/modules; /home/sitangshu/data_hpc/softwares/yambo-5.0.1/sbin/moduledep.sh mod_pars.o mod_units.o mod_lexical_sort.o mod_stderr.o mod_memory.o mod_openmp.o mod_parallel.o mod_parallel_interface.o mod_matrix.o mod_SLK.o mod_linear_algebra.o mod_wrapper.o mod_wrapper_omp.o mod_drivers.o mod_FFT.o mod_LIVE_t.o mod_logo.o mod_cutoff_ws.o mod_descriptors.o mod_com.o mod_com_interfcs.o mod_timing.o mod_R_lattice.o mod_electrons.o mod_wave_func.o mod_xc_functionals.o mod_global_XC.o mod_matrix_operate.o mod_D_lattice.o mod_frequency.o mod_vec_operate.o mod_X.o mod_DIPOLES.o mod_functions.o mod_zeros.o mod_atom_proj.o mod_pseudo.o mod_QP.o mod_collision_el.o mod_BS.o mod_BS_solvers.o mod_QP_CTL.o mod_TDDFT.o mod_ACFDT.o mod_MAGNONS.o mod_DICHROISM.o mod_PHOTOLUM.o mod_IO.o mod_ELPH.o mod_PHEL.o mod_X_output.o mod_OUTPUT_simple.o mod_POL_FIT.o mod_RT_lifetimes.o mod_RT_occupations.o mod_real_time.o mod_hamiltonian.o mod_debug.o mod_interfaces.o mod_interpolate_tools.o mod_interpolate.o SET_logicals.o SET_defaults.o mod_cusolverdn_y.o mod_cuda.o > /home/sitangshu/data_hpc/softwares/yambo-5.0.1/src/modules/make.dep
make[1]: Leaving directory `/data_hpc/home/sitangshu/softwares/yambo-5.0.1/src/modules'
make[1]: Entering directory `/data_hpc/home/sitangshu/softwares/yambo-5.0.1/src/modules'
mod_pars.F mod_units.F mod_lexical_sort.F mod_stderr.F mod_openmp.F mod_memory.F mod_parallel.F mod_com_interfcs.F mod_com.F mod_cusolverdn_y.F mod_cuda.F mod_matrix_operate.F mod_D_lattice.f90:201:16:

allocate(sop_inv_d, source=sop_inv, &
1
Error: Array specification required in ALLOCATE statement at (1)
make[1]: *** [mod_D_lattice.o] Error 1
make[1]: Leaving directory `/data_hpc/home/sitangshu/softwares/yambo-5.0.1/src/modules'
make: *** [yambo] Error 2

**********************************************************************************************************************************

Regards,
Sitangshu

[andrea.ferretti]

Dear Sitangshu,

this error is related to an old version of the compiler, not supporting ALLOCATE with SOURCE.
It seems you are using gcc/gfortran 5.4.0, which is known to have this issue.
Pls update to compiler version 7.x or newer ones.

Andrea