Meet MA fatal error: MA_sizeof: invalid datatype: 4333622002674 when using AMD processor and Intel MPI to run NWChem

[Tong Xiro]

I am using AMD processor and Intel MPI on a cluster to run the program 

I set the environment as below:

module load mkl

module load intel/2021.3.0

module load intelmpi/2021.3.0-intel2021.3.0

# top directory of the NWChem source tree

export NWCHEM_TOP=/ocean/projects/cis210088p/sst/NWChem/cpu_impi_ARMCI-MPI/nwchem

# your target platform

export NWCHEM_TARGET=LINUX64

#! Change for test

export ARMCI_NETWORK=ARMCI-MPI

# export ARMCI_NETWORK=MPI-PR

# export ARMCI_NETWORK=MPI-TS

# General configurations

export USE_MPI=y

export USE_OPENMP=1

export NWCHEM_MODULES=qm

export BLASOPT="-mkl"

export BLAS_SIZE=8

export LAPACK_LIB="-mkl"

export USE_SCALAPACK=y

#! Remember to change

export SCALAPACK="-mkl -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64"

# export SCALAPACK="-mkl -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64"

export SCALAPACK_SIZE=8

export FC=ifort

The installation process runs successfully but when I run it with 

mpirun -np 16 $NWCHEM_TOP/bin/LINUX64/nwchem $NWCHEM_TOP/web/benchmarks/dft/siosi3.nw

The program got an error

MA fatal error: MA_sizeof: invalid datatype: 4333622002674
MA fatal error: MA_sizeof: invalid datatype: 4333622002674
MA fatal error: MA_sizeof: invalid datatype: 4333622002674

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 71682 RUNNING AT r207
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

Does anyone have idea about this error?

[Edoardo Aprà]

Could you post the output of the command

make V=1 link

[Tong Xiro]

Sorry is my first time use Google Group, I should use reply all.

Here is the output

[Edoardo Aprà]

By any chance, did you stop the compilation a few times, changed some settings and then re-started the compilation again?

[Tong Xiro]

Maybe that is the problem, when the program failed, I add some settings from possible solution and directly start the installation process in the same folder, I will delete the whole file and install again to see whether it work.

[Tong Xiro]

Hi, I delete it and install again, then it works, thanks for figure out my bad habit.