Overflow in molecular dynamics at 6 ns #434
Description
Describe the bug
Molecular dynamic run fails after 5.9 ns for a 16 ns simulation.
To Reproduce
Any geometry + this detailed input:
$md
temp=490.0 # in K
time=16000.0 # in ps
dump= 200.0 # in fs
step= 4.0 # in fs
velo=false
nvt =true
hmass=4
shake=2
sccacc=2.0
$end
Failure at 5.9 ns:
1476000 5904.00 -59.26762 0.0450 490. 473. -59.21444
block <Epot> / <T> : -59.25605 493. drift: -0.18D+02 Tbath : 490.
1476200 5904.80 -59.26762 0.0381 490. 401. -59.22034
1476400 5905.60 -59.26762 0.0415 490. 437. -59.21926
1476600 5906.40 -59.26762 0.0475 490. 499. -59.21298
1476800 5907.20 -59.26761 0.0425 490. 447. -59.21927
1477000 5908.00 -59.26761 0.0488 490. 514. -59.21960
1477200 5908.80 -59.26761 0.0502 490. 528. -59.21564
1477400 5909.60 -59.26761 0.0583 490. 614. -59.22442
block <Epot> / <T> : -59.26119 501. drift: -0.18D+02 Tbath : 490.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
xtb 0000000002F7412D Unknown Unknown Unknown
xtb 0000000003188920 Unknown Unknown Unknown
xtb 00000000006BCA9D xtb_dynamic_mp_md 432 dynamic.f90
xtb 000000000040E0E8 xtb_prog_main_mp_ 911 main.F90
xtb 0000000000422B1B MAIN__ 55 primary.f90
xtb 00000000004020CE Unknown Unknown Unknown
xtb 0000000003189DC0 Unknown Unknown Unknown
xtb 0000000000401FB7 Unknown Unknown Unknown
Expected behaviour
Either preventing the overflow by using larger integer's as counters or by aborting the run when an integer overflow is likely to occur.
Additional context
Thanks to @drmewes for reporting.