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Description
In xtb 6.6.0 , the program crashes with a segmentation fault , when I try to call ORCA as an external program with xTB .
This is during a calculation with censo, but the error is due to the xtb .
This is not happening with xtb 6.5.1
I am trying to execute with the command: xtb coord --orca -I opt.inp
The contents of the opt.inp are:
$opt
maxcycle=8
microcycle=8
average conv=true
hlow=0.01
s6=30.00
engine=lbfgs
$external
orca input file= inp
orca bin= /data1/bin/ORCA/orca_5_0_4_linux_x86-64_openmpi411/orca
$end
When I execute , I get the following segmentation fault:
-------------------------------------------------
| Calculation Setup |
-------------------------------------------------
program call : xtb coord --orca -I opt.inp
coordinate file : coord
omp threads : 40
ID Z sym. atoms
1 6 c 1-4, 6-9, 11-13, 20, 25, 28, 31, 34, 35, 38
2 7 n 5, 10
3 1 h 14-19, 21-24, 26, 27, 29, 30, 32, 33, 36, 37, 39, 40, 42,
43, 45, 46
4 16 s 41, 44
5 8 o 47-52
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
xtb 000000000046D41A Unknown Unknown Unknown
xtb 00000000037F12A0 Unknown Unknown Unknown
xtb 0000000000D05C22 xtb_extern_orca_m 198 orca.f90
xtb 00000000006B39A3 xtb_main_setup_mp 160 setup.f90
xtb 000000000042C7EE xtb_prog_main_mp_ 526 main.F90
xtb 0000000000450642 MAIN__ 57 primary.f90
xtb 00000000004067F2 Unknown Unknown Unknown
xtb 00000000037F2740 Unknown Unknown Unknown
xtb 00000000004066D7 Unknown Unknown Unknown
I am using the precompiled binaries.
I thought that the error could be related to the optimization , but it is not.
It is crashing, even If I ask to do an energy calculation.
The xtb 6.5.1 is running fine without any errors.