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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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Si_LAMMPS example not working #73

Closed moritzgubler closed 2 years ago

moritzgubler commented 2 years ago

Hi I am trying to run the Si_LAMMPS example calculation provided in the example/Si_LAMMPS directory. The step "Estimate force constants by fitting" does not work. The error also occurs after I adjusted all the paths in the run_all.sh script and executing it. Below you find the last few lines of the output of alm. Do you have any idea what could cause this? Any help is greatly appreciated.

 OPTIMIZATION
 ============

  LMODEL = least-squares

  Training data file (DFSET) : displace/DFSET_harmonic

  NSTART = 1; NEND = 1
  1 entries will be used for training.

  Total Number of Parameters : 7
  Total Number of Free Parameters : 6

  Entering fitting routine: SVD with constraints considered algebraically.
Illegal instruction
moritzgubler commented 2 years ago

I was able to solve the Problem. It only occurs on the login nodes of our cluster, on the compute nodes the program the error does not occur.