Error in YPP bands calculation

[Dhanjit]

Dear experts,
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

In the output files band values are not written: the columns are blank

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)
#

The error file is as follows:

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

Kindly help me out with the issue.

[Daniele Varsano]

Dear Dhanjit,

it seems an I/O problem, can you try to reduce the number of bands to be interpolated? e.g. from 72 to 77?

Best,

Daniele

[Dhanjit]

Dear Daniele,
I tried reducing the number of bands and it worked.
Thank you for helping me out.