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Description
Dear Author
Hello, I encountered a problem while using tdep.
I am extracting force constants, and the process encountered the following issue.
Specifically: When I run mpirun -np 20 extract_forceconstants -rc2 100 without the polar variable, it can extract force constants normally. However, when I add the polar variable, running mpirun -np 20 extract_forceconstants -rc2 100 --polar, tdep seems to fail to run.
His output results end here
SIMULATION INFO
number of atoms: 135
number of configurations: 10052
average temperature (K): 179.78795
thermostat set to (K): 180.00000
average pressure (GPa): 1.77956
average stresstensor xx xy xz (GPa): 1.5883 0.0075 0.0094
average stresstensor yx yy yz (GPa): 0.0075 1.7463 -0.0023
average stresstensor zx zy zz (GPa): 0.0094 -0.0023 2.0040
SOLVING FOR FORCECONSTANTS
SOLVING FOR BORN EFFECTIVE CHARGES AND DIELECTRIC TENSOR
... got Born effective charges
... got dielectric tensor
Finally, this error appeared
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
extract_forcecons 0000000000CA322D Unknown Unknown Unknown
extract_forcecons 0000000000CA10C7 Unknown Unknown Unknown
extract_forcecons 0000000000C4D694 Unknown Unknown Unknown
extract_forcecons 0000000000C4D4A6 Unknown Unknown Unknown
extract_forcecons 0000000000BF8F69 Unknown Unknown Unknown
extract_forcecons 0000000000BFE250 Unknown Unknown Unknown
Unknown 00002B02E9EB8630 Unknown Unknown Unknown
extract_forcecons 0000000000575AEF Unknown Unknown Unknown
extract_forcecons 00000000006A70BE Unknown Unknown Unknown
extract_forcecons 0000000000495BA4 Unknown Unknown Unknown
extract_forcecons 000000000046C3D4 Unknown Unknown Unknown
extract_forcecons 000000000040FBEF Unknown Unknown Unknown
extract_forcecons 000000000040B99E Unknown Unknown Unknown
libc.so.6 00002B02EEECD555 Unknown Unknown Unknown
extract_forcecons 000000000040B8A9 Unknown Unknown Unknown
What is the situation, is there a way to solve it?
If you can reply to me, I would be truly grateful.