orbital optimization crash with memory issue.

[anbenali]

Cipsi-orb opt exits with crash and exit2 message after few cipsi iterations with "unable to dealocate map"

The system is O2 and the basisset is cc-pvtz_ecp_ccecp

System 
  2

  O            0.00000000       0.00000000       0.00000000
  O            0.00000000       0.00000000       1.20750000

The exit file is attached but the error message is:

---rotation_matrix---
 Max error in R.R^T:  1.112980249084082E-014
 Time in rotation matrix:  7.240772247314453E-004
 ---End rotation_matrix---

 ---apply_mo_rotation---
 Time in apply mo rotation:  7.081031799316406E-004
 ---End apply_mo_rotation---
 Unable to deallocate map
Program exited with code 2.
Wall time: 0:00:05

CIPSI.TXT

[scemama]

This is probably due to the use of ifx. This does not happen with ifort and gfortran.

[anbenali]

Something has changed as I had to create a new ezfio then run the orb. Opt. Now it works if I create a new ezfio and fresh optimization. Sorry for the false alarm

On Fri, Feb 16, 2024, 5:57 AM Anthony Scemama @.***> wrote:

This is probably due to the use of ifx. This does not happen with ifort and gfortran.

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