[QE-users] QE 7.1 Problem with installation. Error while compiling gen_us_dj_gpu.f90

[psmanyam]

Dear QE-users,


I am facing problem while installing QE 7.1. Below are my installation settings. I am able to install QE 7.0 with the same settings without any issue. Kindly help.


I configured QE with the following commands:


module load impi/2022.2
export SRC=/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1
export INTELMPI=/share1/intel/oneapi/2022/mpi/2021.6.0
export MKLROOT=/share1/intel/oneapi/2022/mkl/2022.1.0

./configure --prefix=/home/psmanyam/a-appsoft/installs/qe-7.0 --enable-parallel --with-scalapack=intel --with-cuda=no --with-cuda-mpi=no \
  FC=ifort MPIF90=mpiifort CC=icc CXX=icpc F77=ifort \
  LAPACK_LIBS="-L$MKLROOT/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core" \
  BLAS_LIBS="-L$MKLROOT/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core" \
  MPI_LIBS="-L$INTELMPI/lib" \
  DFLAGS="-D__INTEL -D__FFTW -D__MPI -D__SCALAPACK -D__PARA" \
  IFLAGS="-I$SRC/include -I$SRC/FoX/finclude" \
  SCALAPACK_LIBS="-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64" \
  CFLAGS="-O3" \
  FFLAGS="-O3 -axCORE-AVX2,CORE-AVX512" \
  LDFLAGS="-static-intel"

After configuring, I ran the command: 'make all' and I get the following error when the code enters the directory 'upflib'. Here are the last few lines.

I../UtilXlib -I../external/devxlib/src -c simpsn.f90
simpsn.f90(9): remark #15009: simpson_ has been targeted for automatic cpu dispatch
simpsn.f90(57): remark #15009: simpson_cp90_ has been targeted for automatic cpu dispatch
simpsn.f90(100): remark #15009: herman_skillman_int_ has been targeted for automatic cpu dispatch
mpiifort -O3 -axCORE-AVX2,CORE-AVX512 -nomodule -fpp -allow nofpp_comments -D__INTEL -D__FFTW -D__MPI -D__SCALAPACK -D__PARA  -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1//external/devxlib/src -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1/include -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1/FoX/finclude -I../UtilXlib -I../external/devxlib/src -c upf_parallel_include.f90
mpiifort -O3 -axCORE-AVX2,CORE-AVX512 -nomodule -fpp -allow nofpp_comments -D__INTEL -D__FFTW -D__MPI -D__SCALAPACK -D__PARA  -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1//external/devxlib/src -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1/include -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1/FoX/finclude -I../UtilXlib -I../external/devxlib/src -c upf_error.f90
mpiifort -O3 -axCORE-AVX2,CORE-AVX512 -nomodule -fpp -allow nofpp_comments -D__INTEL -D__FFTW -D__MPI -D__SCALAPACK -D__PARA  -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1//external/devxlib/src -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1/include -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1/FoX/finclude -I../UtilXlib -I../external/devxlib/src -c upf_ions.f90
mpiifort -O3 -axCORE-AVX2,CORE-AVX512 -nomodule -fpp -allow nofpp_comments -D__INTEL -D__FFTW -D__MPI -D__SCALAPACK -D__PARA  -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1//external/devxlib/src -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1/include -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1/FoX/finclude -I../UtilXlib -I../external/devxlib/src -c write_upf_new.f90
write_upf_new.f90(493): remark #15009: write_upf_new_mp_write_pp_nonlocal_ has been targeted for automatic cpu dispatch
write_upf_new.f90(654): remark #15009: write_upf_new_mp_write_pp_pswfc_ has been targeted for automatic cpu dispatch
write_upf_new.f90(694): remark #15009: write_upf_new_mp_write_pp_full_wfc_ has been targeted for automatic cpu dispatch
write_upf_new.f90(812): remark #15009: write_upf_new_mp_write_pp_gipaw_ has been targeted for automatic cpu dispatch
mpiifort -O3 -axCORE-AVX2,CORE-AVX512 -nomodule -fpp -allow nofpp_comments -D__INTEL -D__FFTW -D__MPI -D__SCALAPACK -D__PARA  -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1//external/devxlib/src -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1/include -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1/FoX/finclude -I../UtilXlib -I../external/devxlib/src -c ylmr2.f90
ylmr2.f90(9): remark #15009: ylmr2_ has been targeted for automatic cpu dispatch
mpiifort -O3 -axCORE-AVX2,CORE-AVX512 -nomodule -fpp -allow nofpp_comments -D__INTEL -D__FFTW -D__MPI -D__SCALAPACK -D__PARA  -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1//external/devxlib/src -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1/include -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1/FoX/finclude -I../UtilXlib -I../external/devxlib/src -c dom.f90
dom.f90(474): remark #15009: dom_mp_extractdataattribute_iv_ has been targeted for automatic cpu dispatch
dom.f90(548): remark #15009: dom_mp_extractdatacontent_iv_ has been targeted for automatic cpu dispatch
dom.f90(585): remark #15009: dom_mp_extractdatacontent_rv_ has been targeted for automatic cpu dispatch
dom.f90(607): remark #15009: dom_mp_extractdatacontent_rm_ has been targeted for automatic cpu dispatch
mpiifort -O3 -axCORE-AVX2,CORE-AVX512 -nomodule -fpp -allow nofpp_comments -D__INTEL -D__FFTW -D__MPI -D__SCALAPACK -D__PARA  -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1//external/devxlib/src -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1/include -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1/FoX/finclude -I../UtilXlib -I../external/devxlib/src -c wxml.f90
wxml.f90(133): remark #15009: wxml_mp_xml_addattribute_rv_ has been targeted for automatic cpu dispatch
wxml.f90(149): remark #15009: wxml_mp_xml_addattribute_iv_ has been targeted for automatic cpu dispatch
wxml.f90(326): remark #15009: wxml_mp_xml_addcharacters_rv_ has been targeted for automatic cpu dispatch
wxml.f90(356): remark #15009: wxml_mp_xml_addcharacters_rm_ has been targeted for automatic cpu dispatch
wxml.f90(403): remark #15009: wxml_mp_xml_addcharacters_iv_ has been targeted for automatic cpu dispatch
mpiifort -O3 -axCORE-AVX2,CORE-AVX512 -nomodule -fpp -allow nofpp_comments -D__INTEL -D__FFTW -D__MPI -D__SCALAPACK -D__PARA  -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1//external/devxlib/src -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1/include -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1/FoX/finclude -I../UtilXlib -I../external/devxlib/src -c dylmr2_gpu.f90
dylmr2_gpu.f90(9): remark #15009: dylmr2_gpu_ has been targeted for automatic cpu dispatch
mpiifort -O3 -axCORE-AVX2,CORE-AVX512 -nomodule -fpp -allow nofpp_comments -D__INTEL -D__FFTW -D__MPI -D__SCALAPACK -D__PARA  -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1//external/devxlib/src -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1/include -I/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1/FoX/finclude -I../UtilXlib -I../external/devxlib/src -c gen_us_dj_gpu.f90
gen_us_dj_gpu.f90(25): error #7002: Error in opening the compiled module file.  Check INCLUDE paths.   [DEVICE_FBUFF_M]
  USE device_fbuff_m,   ONLY: dev_buf
------^
gen_us_dj_gpu.f90(25): error #6580: Name in only-list does not exist or is not accessible.   [DEV_BUF]
  USE device_fbuff_m,   ONLY: dev_buf
------------------------------^
gen_us_dj_gpu.f90(12): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value.   [DVKB_D]
       omega, nr1, nr2, nr3, eigts1_d, eigts2_d, eigts3_d, mill_d, g_d, dvkb_d )
------------------------------------------------------------------------^
compilation aborted for gen_us_dj_gpu.f90 (code 1)
make[1]: *** [../make.inc:16: gen_us_dj_gpu.o] Error 1
make[1]: Leaving directory '/home/psmanyam/a-appsoft/downloads/QE7.1_as_it_is/qe-7.1/upflib'
make: *** [Makefile:212: libupf] Error 1


I get same errors even with gcc 11.2 / Open MPI 4.1.1 and AOCL libraries 3.0-6. So I guess it is not a problem with intel.
My understanding is that it is coming GPU related stuff. Is there an option to turn off GPU usage?
Thank you for your help.

Sincerely,
Subrahmanyam

===========================
Subrahmanyam Pattamatta
Research Fellow
Mechanical Engineering
The University of Hong Kong
===========================
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