qmcchem2
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Bug: forrtl: severe (154): array index out of bounds
Hi!
I am following a water example within the tutorial, but at the FN-DMC level it always gives me a memory error:
forrtl: severe (154): array index out of bounds
Image PC Routine Line Source
qmc 00000000006A769B for__signal_handl Unknown Unknown
libpthread-2.28.s 000014A5A6BDECF0 Unknown Unknown Unknown
...
Both the GNU GCC (v11.3) and Intel (v2022) compiler's toolchains are suffering from this memory problem. However, the VMC works out:
Finalizing...Status : Stopped
Cpu : 2:43:39
E_loc : -17.1525187753 +/- 0.0005703870 (888)
E_loc_qmcvar : 2.0229008489 +/- 0.0092496999 (888)
Wall : 0:10:11
Accep : 0.9856467776
Speedup : 16.06 x
Total weight : 8.3638699000e+07
Info : MD5 key changed
With best regards, Victor