MD error: Attempting to invert real(8) 3x3 array

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fileti
Posts: 5
Joined: Thu Aug 18, 2016 11:04 pm

MD error: Attempting to invert real(8) 3x3 array

Post by fileti » Fri Sep 16, 2016 10:47 am

Hi Abinit users,
I try to perform a MD (ionmove=13;optcell=2) but after the first iteration SCF cycle Abinit crashes when it try to reverse the array. The following message is given:

--- !BUG
src_file: matr3inv.F90
src_line: 84
mpi_rank: 44
message: |
Attempting to invert real(8) 3x3 array
Infinity NaN -Infinity NaN Infinity NaN -Infinity NaN
Infinity ==> determinant= NaN is zero.
...


In this forum there are an open topic about it and I do not know if
this is due to possible problems with my compilation or if it is even
a code bug as the log message suggests.

Could someone help me indicating some way to proceed?
Bests
Fileti

materials_scientist
Posts: 1
Joined: Tue Jan 23, 2018 10:39 pm

Re: MD error: Attempting to invert real(8) 3x3 array

Post by materials_scientist » Tue Jan 23, 2018 10:44 pm

I've been running into this issue as well with version 8.6.3, any solution yet?

Thanks,
Mat. Sci.

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