Error in YPP bands calculation
Posted: Tue Jun 25, 2024 2:40 pm
Dear experts,
I am getting the following error while doing YPP calculations for band structure:
In the output files band values are not written: the columns are blank
The error file is as follows:
I am getting the following error while doing YPP calculations for band structure:
Code: Select all
<---> [06.02] Circuit analyzer/generator
<---> Number of Q/K-points in the circuit : 77
<---> [06.03] Interpolation@work: Circuit
<---> [INTERPOLATION] Number of shells: 1430
<---> Interpolation@E_K_PATH (star) |########################################| [100%] --(E) --(X)
<---> Interpolation@E_K_PATH (H fill) |########################################| [100%] --(E) --(X)
<---> Interpolate@E_K_PATH Fourier |########################################| [100%] --(E) --(X)
<---> [INTERPOLATION@E_K_PATH] Errors: Max, Avg, Avg_rel = 9.49949026E-06 1.04756725E-06 7.65584176E-04
<---> Interpolate@E_K_PATH Fourier |########################################| [100%] --(E) --(X)
<---> [06.04] Fermi Levels
<---> Fermi Level (BUILT-in bands) : 0.949391 [eV]
<---> [06.05] Bands output
<---> Generating output for interpolated bandsAt line 80 of file com_utilities_functions.f90
Fortran runtime error: End of record
Code: Select all
# Version 5.0.4 Revision 19598 Hash 20b2ffa04
# Branch is 5.0
# MPI+HDF5_IO Build
# http://www.yambo-code.org
#
# |k| (a.u.) b72 b73 b74 b75 b76 b77 b78 b79 b80 b81 b82 b83 b84 b85 b86 b87 b88 b89 k_x (rlu) k_y (rlu) k_z (rlu)
#
Kindly help me out with the issue.The library attempted to open the following supporting CUDA libraries,
but each of them failed. CUDA-aware support is disabled.
libcuda.so.1: cannot open shared object file: No such file or directory
libcuda.dylib: cannot open shared object file: No such file or directory
/usr/lib64/libcuda.so.1: cannot open shared object file: No such file or directory
/usr/lib64/libcuda.dylib: cannot open shared object file: No such file or directory
If you are not interested in CUDA-aware support, then run with
--mca opal_warn_on_missing_libcuda 0 to suppress this message. If you are interested
in CUDA-aware support, then try setting LD_LIBRARY_PATH to the location
of libcuda.so.1 to get passed this issue.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
WARNING: There was an error initializing an OpenFabrics device.
Local host: hm032
Local device: mlx5_0
--------------------------------------------------------------------------
[hm032:40707] [[30837,0],0] ORTE_ERROR_LOG: Data unpack would read past end of buffer in file util/show_help.c at line 501
At line 80 of file com_utilities_functions.f90
Fortran runtime error: End of record
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:
Process name: [[30837,1],0]
Exit code: 2
--------------------------------------------------------------------------
[hm032:40707] 47 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[hm032:40707] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hm032:40707] 46 more processes have sent help message help-mpi-btl-openib.txt / error in device init