ERROR (GPOPEN) TRYING TO USE A FILE NUMBER ALREADY IN USE
I was tried to run an opt + freq calculation on water at NEVPT2/cc-pVDZ level of theory based on the tutorial for the CASSCF calculation in the Dalton manual using this input:
Content of the .dal input file
----------------------------------
**DALTON INPUT
.OPTIMIZE
**WAVE FUNCTIONS
.HF
.MP2
.MCSCF
.NEVPT2
*SCF INPUT
.DOUBLY OCCUPIED
3 1 1 0
*CONFIGURATION INPUT
.SYMMETRY
1
.SPIN MULTIPLICITY
1
.INACTIVE
1 0 0 0
.CAS SPACE
4 2 2 0
.ELECTRONS
8
**START
.SHIELD
.MAGNET
**PROPERTIES
.DIPGRA
.VIBANA
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS cc-pVDZ
Water geometry optimisation: NEVPT2/cc-pVDZ
Project - Optimisation
Atomtypes=3
ZMAT
O 1 8.0
H 2 1 0.9 1.0
H 3 1 0.9 2 100.0 1.0
Unfortunately, I came across an error:
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
- Using defaults, no **INTEGRALS input found
Default print level: -1
Calculation of one-electron Hamiltonian integrals.
Center of mass (bohr): 0.008880851323 0.000000000000 -0.026428720411
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.008880851323 0.000000000000 -0.026428720411
Dipole origin (bohr): 0.008880851323 0.000000000000 -0.026428720411
--> ERROR (GPOPEN) TRYING TO USE A FILE NUMBER ALREADY IN USE
--> Offending UNIT number: 12
--> Name of offending file (if any): MOTWOINT
### Please report the problem on http://daltonforum.org
Input parameter status : UNKNOWN
Input parameter access :
Input parameter format :
--> Name of file already opened for this unit: MOTWOINT
QTRACE dump of internal trace stack
========================
level module
========================
11 GPOPEN
10 HERCTL
9 HERMIT
8 GTNRGY
7 GTNPNT
6 NMDER
5 NUMDRV
4 RUNOPT
3 OPTMIN
2 DALTON
1 DALTON main
========================
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Thu Feb 5 14:36:20 2026
Host name : augustus
@ MPI MASTER, node no.: 0
@ Reason: ERROR (GPOPEN) TRYING TO OPEN A FILE ALREADY IN USE
Total CPU time used in DALTON: 10 minutes 33 seconds
Total wall time used in DALTON: 2 minutes 42 seconds
As you can see, the output asks me to report the problem here, so this is what I am doing. I'm not quite sure what the problem is, and I'm not even sure if the final energy/geometry was genuinely optimised using NEVPT2 or just CASSCF. The full output should be attached below.
If anyone can help me out with this, I would appreciate it. I'm completely new to Dalton, so I don't have any idea how to debug the problem myself.
Edited by isolated-matrix