Hi List, In a fairly large calculation (200 atoms) I am running I get a segfault in mixer:
$ x mixer forrtl: severe (174): SIGSEGV, segmentation fault occurred Image Routine Line Source mixer Unknown Unknown Unknown mixer Unknown Unknown Unknown mixer Unknown Unknown Unknown mixer Unknown Unknown Unknown mixer Unknown Unknown Unknown libpthread.so.0 Unknown Unknown Unknown mixer setn_ 27 setn.f mixer MAIN__ 1232 mixer.F mixer Unknown Unknown Unknown libc.so.6 Unknown Unknown Unknown mixer Unknown Unknown Unknown Line 27 in setn.f is just FFT(1)=U0 the ‘FFT’ array corresponds to ‘cfft’ in mixer.F, and indeed $ tail STO6LVO2_ovac.outputm … Allocating CLM-arrays 678 MB Allocating nwav-arrays 57 MB Allocating cfft-array 0 MB Any idea where this might come from? I strongly suspect some error in the input because another, similar, calculation is running without this problem; but I have no idea what I might have changed to cause the error. Here is my case.inm: MSR1 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm) 0.20 mixing FACTOR for BROYD/PRATT scheme 1.00 1.00 PW and CLM-scaling factors 9999 8 idum, HISTORY The error keeps happening even after I removed case.broyd*. Elias -- Elias Assmann Institute of Theoretical and Computational Physics TU Graz ⟨https://itp.tugraz.at/⟩
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