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ttadano / alamode

Ab initio simulator for thermal transport and lattice anharmonicity
http://sourceforge.net/projects/alamode
MIT License
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Segmentation fault (core dumped) with the new Intel compilers #175

Closed m-a-saleh closed 6 months ago

m-a-saleh commented 6 months ago

Intel has now abandoned support of the classic C/C++ compilers (mpiicc & mpiicpc) in favor of the new compilers (mpiicx & mpiicpx). When I compile alamode with these compilers (from oneAPI 2024), I get Segmentation fault (core dumped) error even for the simple example of Si when trying to estimate force constants by fitting.

Things used to work correctly with the classical versions of the compilers

ttadano commented 6 months ago

Hi.

I've quickly tested alamode v.1.5.0 with the new Intel compilers (Intel LLVM) + OpenMPI.

The build was successful, and the example calculations went well.

I used the following versions of the compilers and OpenMPI.

Compilers

mpicxx --version
Intel(R) oneAPI DPC++/C++ Compiler 2023.0.0 (2023.0.0.20221201)
Target: x86_64-unknown-linux-gnu
Thread model: posix
InstalledDir: /home/local/intel/oneapi/compiler/2023.0.0/linux/bin-llvm
Configuration file: /home/local/intel/oneapi/compiler/2023.0.0/linux/bin-llvm/../bin/icpx.cfg

OpenMPI

ldd anphon
libmpi.so.40 => /home/local/ap/openmpi/4.1.5-oneapi-2023.0.0/lib/libmpi.so.40 (0x00007f8a39e9d000)
...
m-a-saleh commented 6 months ago

I used the 2024 version. Now I reverted to the 2023 version with the classical compilers and alamode compiles well