installation ignores --environ

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kdd

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Oct 29, 2024, 12:53:20 PM10/29/24
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I tried to compile environ 3.1 together with QE7.1 following the installation instructions on GitHub. To me, it looked as if the installation had been successful - at least I got plenty of "environ" stuff during the compilation the the compile ends successfully. However, once I run pw.x --environ <pw.in in a directory in which a file environ.in is present, it seems to ignore the --environ flag and does not seem to search for the environ.in file (at least, I do not get the line "Reading input from environ.in:" in the output)

I am not quite sure where to look for the problem (in the compile, my input, ...) and help would be appreciated.

In the following part of the log file that I get when compiling QE with environ in the ./configure to show why I think the install goes all right:
mpifort -O2 -ftree-vectorize -O2 -mavx2 -mfma -fno-math-errno -fopenmp -D__GFORTRAN__ -D_OPENMP -D__MPI -D__SCALAPACK -D__LIBXC -D__HDF5 -D__ELPA -D__FFTW3 -w  
-I/.../QuantumESPRESSO/7.1/foss-2022a-Environ/qe-7.1//external/devxlib/src 
-I. 
-I/.../QuantumESPRESSO/7.1/foss-2022a-Environ/qe-7.1//include 
-I/.../QuantumESPRESSO/7.1/foss-2022a-Environ/qe-7.1//FoX/finclude 
-I/.../software/libxc/5.2.3-GCC-11.3.0/include 
-I/.../software/ELPA/2021.11.001-foss-2022a/include/elpa_openmp-2021.11.001/modules 
-I/.../software/HDF5/1.12.2-gompi-2022a/include 
-I/.../Environ-3.1/src 
-I/.../software/ELPA/2021.11.001-foss-2022a/include/elpa_openmp-2021.11.001/modules 
-I/.../QuantumESPRESSO/7.1/foss-2022a-Environ/qe-7.1//upflib 
-I/.../QuantumESPRESSO/7.1/foss-2022a-Environ/qe-7.1//XClib 
-I/.../QuantumESPRESSO/7.1/foss-2022a-Environ/qe-7.1//Modules 
-I/.../QuantumESPRESSO/7.1/foss-2022a-Environ/qe-7.1//FFTXlib/src 
-I/.../QuantumESPRESSO/7.1/foss-2022a-Environ/qe-7.1//LAXlib 
-I/.../QuantumESPRESSO/7.1/foss-2022a-Environ/qe-7.1//UtilXlib 
-I/.../QuantumESPRESSO/7.1/foss-2022a-Environ/qe-7.1//MBD 
-I/.../QuantumESPRESSO/7.1/foss-2022a-Environ/qe-7.1//KS_Solvers 
-I/.../QuantumESPRESSO/7.1/foss-2022a-Environ/qe-7.1//FoX/finclude 
-cpp -fallow-argument-mismatch -fopenmp -c environ_base_module.f90

And here the first few lines of my output:
pw.x --environ <pw.in

     Program PWSCF v.7.1 starts on 29Oct2024 at 17:32:52

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI & OpenMP), running on      94 processor cores
     Number of MPI processes:                 1
     Threads/MPI process:                    94

     MPI processes distributed on     1 nodes
     152421 MiB available memory on the printing compute node when the environment starts

     Waiting for input...
     Reading input from standard input

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  4
     file H.pbe-rrkjus.UPF: wavefunction(s)  1S renormalized
     file O.pbe-rrkjus.UPF: wavefunction(s)  2S renormalized

I would have thought that there should come a statement "reading from environ.in" before the PPs.

Thank you in advance!
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