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!