Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Using external program with xTB 6.6.0 #819

Closed
amavr78 opened this issue May 26, 2023 · 1 comment · Fixed by #821
Closed

Using external program with xTB 6.6.0 #819

amavr78 opened this issue May 26, 2023 · 1 comment · Fixed by #821
Assignees
Labels
bug Something isn't working

Comments

@amavr78
Copy link

amavr78 commented May 26, 2023

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.

@amavr78 amavr78 added the unconfirmed This report has not yet been confirmed by the developers label May 26, 2023
@MtoLStoN MtoLStoN added bug Something isn't working and removed unconfirmed This report has not yet been confirmed by the developers labels May 26, 2023
@MtoLStoN
Copy link
Member

I can replicate this issue. A binary built from c6e56db does not have this issue; a binary built from 9f0c28c does. So the error has been introduced in #763. @Albkat, could you have a look?

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
bug Something isn't working
Projects
None yet
Development

Successfully merging a pull request may close this issue.

3 participants