[QE-users] [EXT] Error in installation of Environ module

[Andreussi, Oliviero]

Dear Anson,

I am glad you are trying to use Environ for your calculations. I believe the issue in this case is that you are trying to use it with GPUs and this has not yet been finalized. We are currently working on the new release of Environ (v 3.0) and are actively trying to solve compilation issues with GPU (code wise all is already in good shape). While 3.0 will be out soon after the new release of QE (I am guessing in a matter of weeks), GPU compatibility may come a bit later.

I hope this answers your questions, I will keep you updated on when the GPU of Environ will be out.

Best,

Oliviero Andreussi

On Jun 16, 2022, at 5:47 AM, Anson Thomas <thomasanson53 at gmail.com> wrote:


Dear users,

I am trying to install Environ 2.0.3 with QE 6.8 on a Centos 7 machine. The compilers being used are nvfortran, nvcc etc. provided as part of the latest NVIDIA HPC SDK package.
I am, following the instruction given here (https://environ.readthedocs.io/en/latest/install/configuring_install.html<https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fenviron.readthedocs.io%2Fen%2Flatest%2Finstall%2Fconfiguring_install.html&data=05%7C01%7Coliviero.andreussi%40unt.edu%7C731c7b33495c458841cd08da4f8ded03%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637909768694869190%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000%7C%7C%7C&sdata=rwGFyyhfrtWZ4SbXcFQg2PDVCcMa7c6vLmV95I9OVvU%3D&reserved=0>), and accordingly, I ran ./configure from the QE root directory, then from Environ directory. On running make install, I encounter the following error:

NVFORTRAN-F-0004-Unable to open MODULE file class_io.mod (../../Environ/src/calculator.f90: 36)
NVFORTRAN/x86-64 Linux 22.5-0: compilation aborted
make[4]: *** [../../Environ/src/calculator.o] Error 2
make[4]: *** Waiting for unfinished jobs....
NVFORTRAN-F-0004-Unable to open MODULE file class_setup.mod (../../Environ/src/global_objects.f90: 32)
NVFORTRAN/x86-64 Linux 22.5-0: compilation aborted
make[4]: *** [../../Environ/src/global_objects.o] Error 2
NVFORTRAN-F-0004-Unable to open MODULE file env_char_ops.mod (../../Environ/utils/io.f90: 32)
NVFORTRAN/x86-64 Linux 22.5-0: compilation aborted
make[4]: *** [../../Environ/utils/io.o] Error 2
NVFORTRAN-F-0004-Unable to open MODULE file class_io.mod (../../Environ/src/destructor.f90: 33)
NVFORTRAN/x86-64 Linux 22.5-0: compilation aborted
make[4]: *** [../../Environ/src/destructor.o] Error 2
NVFORTRAN-F-0004-Unable to open MODULE file class_io.mod (../../Environ/src/input.f90: 32)
NVFORTRAN/x86-64 Linux 22.5-0: compilation aborted

I also tried running configure with --enable-environment option, yet it is giving the same errors. The {QE_ROOT}/Environ/install/QE_comp.log file is attached here: https://drive.google.com/file/d/1agxCVeh1pnuvH0DSsXLi67nxFy4QsBOJ/view?usp=sharing<https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fdrive.google.com%2Ffile%2Fd%2F1agxCVeh1pnuvH0DSsXLi67nxFy4QsBOJ%2Fview%3Fusp%3Dsharing&data=05%7C01%7Coliviero.andreussi%40unt.edu%7C731c7b33495c458841cd08da4f8ded03%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637909768694869190%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000%7C%7C%7C&sdata=A5ZFS7TGVolrM2Bfu3L325W8NJdcWV3FW847v9M7UGc%3D&reserved=0>

Kindly help me with this installation.


Sincerely,
Anson
--
Sent by ANSON THOMAS
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