Fix segfault in initialization
There is a segfault that can be triggered by using this input file:
dft: {hgrids: 0.45, ixc: PBE}
output: {orbitals: binary}
posinp:
cell: [.inf, .inf, .inf]
positions:
- C: [16.799999, 16.799999, 19.6]
frag: [ATM, '0']
- O: [17.399998000000004, 17.399998000000004, 20.344999]
frag: [ATM, '1']
units: angstroem
To see it, compile with something like -fcheck=all
. The error you will get is:
<BigDFT> log of the run will be written in logfile: ./log-CO_gga.yaml
<BigDFT> Logfile existing, renamed into: ./logfiles/log-CO_gga.16:37:38.100.yaml
At line 808 of file /home/wddawson/Documents/devel/bigdft-suite/bigdft/src/init/sysprop.f90
Fortran runtime error: Pointer actual argument 'ref_frags' is not associated
Error termination. Backtrace:
there
#0 0x7fc55ee23960 in ???
#1 0x7fc55ee244d9 in ???
#2 0x7fc55ee24ad6 in ???
#3 0x55ca97d79a55 in fragment_stuff
at /home/wddawson/Documents/devel/bigdft-suite/bigdft/src/init/sysprop.f90:808
#4 0x55ca97d7f295 in system_initialization_
at /home/wddawson/Documents/devel/bigdft-suite/bigdft/src/init/sysprop.f90:327
#5 0x55ca97db446d in cluster_
at /home/wddawson/Documents/devel/bigdft-suite/bigdft/src/cluster.f90:397
#6 0x55ca97c201d9 in quantum_mechanical_state
at /home/wddawson/Documents/devel/bigdft-suite/bigdft/src/modules/bigdft_run.f90:2201
#7 0x55ca97c2b9a1 in __bigdft_run_MOD_bigdft_state
at /home/wddawson/Documents/devel/bigdft-suite/bigdft/src/modules/bigdft_run.f90:1980
#8 0x55ca97c30660 in __bigdft_run_MOD_process_run
at /home/wddawson/Documents/devel/bigdft-suite/bigdft/src/modules/bigdft_run.f90:2084
#9 0x55ca97c1bde5 in bigdft
at /home/wddawson/Documents/devel/bigdft-suite/bigdft/src/BigDFT.f90:52
#10 0x55ca97c1bb5e in main
at /home/wddawson/Documents/devel/bigdft-suite/bigdft/src/BigDFT.f90:12
I'm not sure if this is the correct fix, but at any rate it prevents the error.