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flexible-atomic-code / fac

FAC - Flexible Atomic Code by Ming Feng Gu
GNU General Public License v3.0
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Rmatrix error #694

Open meryembel opened 2 months ago

meryembel commented 2 months ago

Hi, when i run rmx.py I have error : python2 rmx.py FAC was not compiled with MPI or OpenMP support. Multi-threading disabled. rmatrix boundary: 0 1.25e-07 979 6.60559 too large kappa, enlarge korbmap: 50 >= 50

mfgu commented 2 months ago

use SetOrbMap(nmax) in the beginning of the input, where nmax=2*max_orb_angular_momentum you have.

meryembel commented 2 months ago

I have the same error FAC was not compiled with MPI or OpenMP support. Multi-threading disabled. rmatrix boundary: 0 1.25e-07 979 6.60559 too large kappa, enlarge korbmap: 60 >= 60

mfgu commented 2 months ago

try SetOrbMap(61). nmax=2*kmax+1

meryembel commented 2 months ago

yes ,it runs, but when i run cs.py i also get an error :python2 cs.py FAC was not compiled with MPI or OpenMP support. Multi-threading disabled. malloc error: 14800146824 7252289296 Erreur de segmentation (core dumped)

mfgu commented 2 months ago

i cannot reproduce this error. since you build does not include OpenMP, can you change cs.py to remove the InitializeMPI and FinalizeMPI, see if it still seg faults.