KKR calculations fail about must HOT 9 CLOSED

The error message indicates that the input potential or the structure data is problematic. Which tutorial example shows the problem? Thanks!

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Could you also let us know what system you are working on, and what was the run command you used (mpirun .....)?

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I've tried this on Ubuntu 22.04, GNU Guix System, and using the Nix package manager and get the same results on each. I'm compiling with GCC and OpenMPI.

The command I'm running looks like this.

[nix-shell:~/downloads/MuST/Tutorials/CuZn/BCC]$ mpirun -np 1 ../../../bin/mst2 < i_new

I get the same error for each CuZn example.

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from must.

We have not found any issue with running GCC+openMPI. Which version of GCC are you using?

from must.

I've tried this on Ubuntu 22.04, GNU Guix System, and using the Nix package manager and get the same results on each. I'm compiling with GCC and OpenMPI.

The command I'm running looks like this.

[nix-shell:~/downloads/MuST/Tutorials/CuZn/BCC]$ mpirun -np 1 ../../../bin/mst2 < i_new

I get the same error for each CuZn example.

Hello, alternatively you can use our docker image "docker pull liangstein/must:secondversion". Use the user "must" in the image, and I tested all the tutorials are fine.

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I am using GCC 12.3.0

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I am using GCC 12.3.0

Hello, it's better to use the GCC version lower than 10. You can install one GCC manually or just using the docker image provided.

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Thank you, that seems to work.

In a nix shell with gcc9 and gfortran9, setting the environment variables OMPI_CC=gcc OMPI_CXX=g++ OMPI_FC=gfortran, and adding -DNoXDR_format to CFLAGS I can get mst2 to compile and successfully run.

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