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Troubleshooting

Problem 1: An Error Is Reported When Running the configure Command

Symptom

When executing the configure command, an error message "error: external libxc support does not work" is displayed.

Possible Causes

--with-libxc-libs= is not written in sequence.

Procedure

Add the following information in sequence after 8:

--with-libxc-libs=-lxcf90 -lxc---

Problem 2: An Error Is Reported During ABINIT Compilation (make)

Symptom

When compiling ABINIT by running the make command, an error message "Error: Line truncated at (1) [-Werror=line-truncation]" is displayed.

Possible Causes

This error occurs because the code does not limit the number of characters to 132.

Procedure

In 8, add -ffree-line-length-none to the FCFLAGS="-g -O2 -ffree-line-length-none" command.

Problem 3: An Error Is Reported During ABINIT Compilation (make)

Symptom

When compiling ABINIT by running the make command, an error message "File'mpi.mod'opened at (1) is not a GNU Fortran module file" is displayed.

Possible Causes

This error occurs because the GCC version does not match the Open MPI compiler version.

Procedure

Unifying the compilers used by Open MPI and ABINIT can solve the problem.

During the installation, Open MPI, BLAS-LAPACK, and NetCDF must use the same compiler. Otherwise, errors may occur.

Problem 4: An Error Is Reported During ABINIT Compilation (make)

Symptom

When compiling ABINIT by running the make command, an error message "abinit-8.10.3/config/gnu/missing: line 81: automake-1.16: command not found" is displayed.

Possible Causes

This error occurs because the aclocal and automake versions are set to 1.16 when creating the Makefile file.

Procedure

Check the automake version of the system and replace it with the system version in Makefile.

  1. Run the following command to open the Makefile file:
    vi abinit-8.10.3/build/Makefile
  2. Press i to enter the insert mode and modify the system version in the Makefile file. Pay attention to the information in bold.
    AUTOMAKE = ${SHELL} /storage/softwares/TaiShan/abinit/abinit-8.10.3/config/gnu/missing automake-1.16
  3. Press Esc, type :wq!, and press Enter to save the file and exit.

Problem 5: An Error Is Reported When the Case Is Run

Symptom

An error is reported when the case is executed. The error information is similar to the segmentation fault:

Possible Causes

The segmentation error is caused by the inconsistency between the compiler used to compile ABINIT and the compiler used to compile Open MPI 4.0.1 and BLAS.

Procedure

Installing the AtomPAW can optimize the memory read/write of data.

  1. Run the following command to access the directory where the AtomPAW installation package is located:
    cd /path/to/ABINIT/extral
  2. Run the following command to decompress the source package:
    tar xvf atompaw-4.0.1.0.tar.gz
  3. Run the following command to go to the source code directory:
    cd atompaw-4.0.1.0
  4. Run the following commands to perform the compilation and installation:
    ./configure
make
make install