Intel MPI

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Installing VASP-6.4.2 with Intel-2023.1

For full Requirements for installing VASP-6.4.2, do take a look at Installing VASP.6.X.X

Requirements Needs

Step 1: Prepare the makefile.include

Select the appropriate makefile.include from arch folder that you resemble your environment. In my case

$ cp arch/makefile.include  ./makefile.include

Step 2: Source Intel Environment

$ source /usr/local/intel/2023.1/setvars.sh
:: initializing oneAPI environment ...
   -bash: BASH_VERSION = 4.4.20(1)-release
   args: Using "$@" for setvars.sh arguments:
:: advisor -- latest
:: ccl -- latest
:: clck -- latest
:: compiler -- latest
:: dal -- latest
:: debugger -- latest
:: dev-utilities -- latest
:: dnnl -- latest
:: dpcpp-ct -- latest
:: dpl -- latest
:: inspector -- latest
:: intelpython -- latest
:: ipp -- latest
:: ippcp -- latest
:: ipp -- latest
:: itac -- latest
:: mkl -- latest
:: mpi -- latest
:: tbb -- latest
:: vtune -- latest
:: oneAPI environment initialized ::

Step 3: Prepare the Intel Optimised BLAS95, LAPACK95 and FFTW.

Step 4: Build VASP

I like to use “-j1” as I want the compilation to stop on first error

$ make DEPS=1 -j1 all

Step 5: Test

$ make test
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Displaying Intel-MPI Debug Information

The Detailed Information can be found at Displaying MPI Debug Information

The I_MPI_DEBUG environment variable provides a convenient way to get detailed information about an MPI application at runtime. You can set the variable value from 0 (the default value) to 1000. The higher the value, the more debug information you get.

High values of I_MPI_DEBUG can output a lot of information and significantly reduce performance of your application. A value of I_MPI_DEBUG=5 is generally a good starting point, which provides sufficient information to find common errors.

Displaying MPI Debug Information

To redirect the debug information output from stdout to stderr or a text file, use the I_MPI_DEBUG_OUTPUT environment variable

$ mpirun -genv I_MPI_DEBUG=5 -genv I_MPI_DEBUG_OUTPUT=debug_output.txt -n 32 ./mpi_program

I_MPI_DEBUG Arguments

<level>Indicate the level of debug information provided.
0Output no debugging information. This is the default value.
1Output libfabric* version and provider.
2Output information about the tuning file used.
3Output effective MPI rank, pid and node mapping table.
4Output process pinning information.
5Output environment variables specific to the Intel® MPI Library.
> 5Add extra levels of debug information.
<flags>Comma-separated list of debug flags
pidShow process id for each debug message.
tidShow thread id for each debug message for multithreaded library.
timeShow time for each debug message.
datetimeShow time and date for each debug message.
hostShow host name for each debug message.
levelShow level for each debug message.
scopeShow scope for each debug message.
lineShow source line number for each debug message.
fileShow source file name for each debug message.
nofuncDo not show routine name.
norankDo not show rank.
nousrwarnSuppress warnings for improper use case (for example, incompatible combination of controls).
flockSynchronize debug output from different process or threads.
nobufDo not use buffered I/O for debug output.

References:

  1. Displaying MPI Debug Information
  2. Developer Reference: I_MPI_DEBUG