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environ-developers / Environ

A fortran package and library for continuum embedding calculations in materials and molecules
http://www.quantum-environ.org
GNU General Public License v2.0
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Odd issue with make.depend in QE with Environ #7

Open b17jps1 opened 3 months ago

b17jps1 commented 3 months ago

Unable to open MODULE file environ_api_stub.mod when running make after configure or make

[l1057678@cypress-1 qe-7.3]$ grep -r environ_api_stub * Modules/environ_base_module.f90: USE environ_api_stub, ONLY: environ_interface Modules/make.depend:environ_base_module.o : @environ_api_stub@ Modules/Makefile:environ_api_stub.o \

in Environ ./configure --with-qe=/shared/data1/Users/l1057678/qe-7.3 --with-cuda=$CUDA_HOME --with-cuda-cc=80 --with-cuda-runtime=12.1 --prefix=pwd --enable-openmp --enable-parallel --with-scalapack make -j16 compile

cd ../build_x86_64_mkl_gpu/ FC=nvfortran F90=nvfortran F77=nvfortran CC=nvc CXX=nvc++ cmake -DQE_ENABLE_CUDA=ON -DQE_ENABLE_OPENMP=ON -DCMAKE_INSTALL_PREFIX=pwd -DENVIRON_ROOT=/shared/data1/Users/l1057678/qe-7.3/Environ -DQE_ENABLE_ENVIRON=ON ..

... [l1057678@cypress-1 build_x86_64_mkl_gpu]$ make -j16 pw [ 5%] Built target qe_device_lapack [ 5%] Built target qe_lax_headers [ 5%] Built target qe_xml [ 8%] Built target qe_ks_headers [ 8%] Built target qe_devxlib [ 8%] Built target mbd [ 10%] Built target qe_utilx_c [ 13%] Built target qe_modules_c [ 16%] Built target qe_libbeef [ 18%] Built target qe_fftx [ 21%] Built target qe_utilx [ 24%] Built target qe_xclib [ 27%] Built target qe_lax [ 32%] Built target qe_upflib [ 35%] Built target qe_kssolver_davidson [ 35%] Built target qe_kssolver_ppcg [ 37%] Built target qe_kssolver_cg [ 37%] Built target qe_kssolver_rmmdiis [ 37%] Built target qe_kssolver_dense [ 37%] Built target qe_kssolver_paro [ 37%] Building Fortran object Modules/CMakeFiles/qe_modules.dir/environ_base_module.f90.o [ 37%] Building Fortran object Modules/CMakeFiles/qe_modules.dir/read_pseudo.f90.o [ 37%] Building Fortran object Modules/CMakeFiles/qe_modules.dir/rism1d_facade.f90.o [ 37%] Building Fortran object Modules/CMakeFiles/qe_modules.dir/rism3d_facade.f90.o [ 37%] Building Fortran object Modules/CMakeFiles/qe_modules.dir/mbdlib.f90.o [ 37%] Building Fortran object Modules/CMakeFiles/qe_modules.dir/qexsd.f90.o [ 40%] Building Fortran object Modules/CMakeFiles/qe_modules.dir/read_input.f90.o NVFORTRAN-F-0004-Unable to open MODULE file environ_api_stub.mod (/shared/data1/Users/l1057678/qe-7.3/Modules/environ_base_module.f90: 9) NVFORTRAN/x86-64 Linux 23.5-0: compilation aborted make[3]: [Modules/CMakeFiles/qe_modules.dir/build.make:296: Modules/CMakeFiles/qe_modules.dir/environ_base_module.f90.o] Error 2 make[3]: Waiting for unfinished jobs.... make[2]: [CMakeFiles/Makefile2:2519: Modules/CMakeFiles/qe_modules.dir/all] Error 2 make[1]: [CMakeFiles/Makefile2:3482: PW/CMakeFiles/pw.dir/rule] Error 2 make: *** [Makefile:1232: pw] Error 2

eric-read commented 2 months ago

Are you using the up to date master branch of Environ or are you using the version tagged as 3.0? If you are using the latter, that may be your issue. There was a change in the API between Environ and QE introduced in QEv7.3. The change is in the up to date master branch. We are planning to officially release a new version of Environ with the change soon.

b17jps1 commented 2 months ago

[Environ]$ git remote show origin

eric-read commented 3 weeks ago

Did you use the exact same compilers for both QE and Environ?

b17jps1 commented 3 weeks ago

YesSent from my iPhone1 (713) 876-5083On Jul 3, 2024, at 10:13 PM, Eric Read @.***> wrote: Did you use the exact same compilers for both QE and Environ?

—Reply to this email directly, view it on GitHub, or unsubscribe.You are receiving this because you authored the thread.Message ID: @.***>

eric-read commented 3 weeks ago

Can you share your make.inc file for Environ? I noticed that you did not set FC, F90, F77, CC, and CXX before configuring Environ. Maybe try using the latest commit for Environ, if you do just remove the --with-scalapack option as that was removed due to it serving no purpose.

eric-read commented 3 weeks ago

I think your issue may be that you have Environ inside the QE directory. Instead try installing Environ outside of QE. QE sometimes will remove all compiled files in Environ before compiling itself when you do that.