Trouble with NUMDRV directive - cubic force field

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Gheghi
Posts: 1
Joined: 10 Apr 2015, 10:41
First name(s): Andrea
Last name(s): Pietropolli Charmet
Affiliation: University Ca' Foscari - Venice
Country: Italy

Trouble with NUMDRV directive - cubic force field

Post by Gheghi » 14 Apr 2015, 11:20

Hi,

I'm having some troubles with the calculation of cubic force field with Dalton2015 by using the
.NUMDRV directive.
(Please note that before and after each calculation, I've deleted the scratch directory.)
First of all, I've tried the .WALK directive on water molecule both with cartesian and normal displacementand they both completed successfully (at B3LYP/6-31G* level of theory). Regarding the latter calculation (i.e. the one carried out in normal coordinates), I've only one question: what are the units of the anharmonic force constants printed in the output file?

Then, always on the same water molecule, I've run a cubic force field calculation with the .NUMDRV directive (always at B3LYP/6-31G* level of theory).

The first time, I've employed the optimized geometry (obtained previously at B3LYP/6-31G* level) in the *.mol file and the following
instruction under the **NMDDRV section
.DISPLACEMENT
0.001
.DORDR
1 2

but the calculation crashes with the following error
"... Order of analytical energy-derivatives available: 1
This will be the default.
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Mon Apr 13 10:32:59 2015
Host name : andrea-HP-Pavilion-11-x360-PC

Reason: 2nd order optimization aborted because analytical Hessian not available."

(see files "H20_b3lyp_6_31G_No_keyword.dal", "H20_b3lyp_6_31G.mol" and "error_No_Keyword.out")
H2O_b3lyp_6_31G_No_keyword.dal
(172 Bytes) Downloaded 306 times
H2O_b3lyp_6_31G.mol
(381 Bytes) Downloaded 312 times
error_No_keyword.out
(1.67 KiB) Downloaded 301 times
Ok, so I've tried employing the following in the *.dal file
.DORDR
2 1

and now the SIRIUS module gave me the following error
" nput ERROR in connection with ".MOSTART"
NSYM, NBAS from input : 1 18
NSYM, NBAS from MOSTART file: 4 9 3 5 1
"
(see files "No_keyword_DORDR_2_1.dal", and "error_No_Keyword_DORDR21.out")
NoKeyword_DORDR_2_1.dal
(172 Bytes) Downloaded 311 times
error_NoKeyword_DORDR_21.out
(2.52 KiB) Downloaded 296 times
So, given the problem, I've tried another calculation by using the Nosymmetry keyword in the *.mol file (and with .DORDR set to 1 2)
but the SIRIUS module gave me the same error
"Input ERROR in connection with ".MOSTART"
NSYM, NBAS from input : 2 14 4
NSYM, NBAS from MOSTART file: 1 18 "

So, I tried another calculation employing the .SYMMET keyowrd in the *.dal file and specifying the C1 point group (and with .DORDR set to 1 2 and NoSymmetry in the *.mol file), but again
I got the following error message by the SIRIUS module:
"Input ERROR in connection with ".MOSTART"
NSYM, NBAS from input : 2 14 4
NSYM, NBAS from MOSTART file: 1 18"

At the end, I found that only after a slight distortion of the original optimized geometry in the *.mol file (and with the keyword Nosymmetry) I obtained a completed run.
Then I've tried the same employing the normal coordinate starting with the same slightly distorced geometry (and with the keyword Nosymmetry) and again I've obtained a completed run (provided that the C1 Symmetry was specified in the *.dal file).

Any ideas about these isseues? Can you tell me where I am wrong?
Do I have to run these kind of calculations always with a slightly distorced geometry, the keyword Nosymmetry (the C1 keyword, in case of calculation carried out in normal coordinates)?

Then, I've tried to obtain the force field outputs by using the .SPECTRO INTERFACE keyword, but with calculations carried out both in cartesian and normal cooordinates I obtained the following error
"-> ERROR (GPOPEN) TRYING TO OPEN AN ILLEGAL FILE NUMBER
--> SOMEBODY HAS TRIED TO OPEN UNIT 0
--> THE PROGRAM DOES NOT ALLOW THE USE OF THIS RESERVED UNIT NUMBER
--> Name of offending file (if any): \00\E4\F8\00\00Q
### Please report the problem on http://daltonforum.org

QTRACE dump of internal trace stack

========================
level module
========================
4 GPOPEN
3 NUMDRV
2 DALTON
1 DALTON main
========================
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Sat Apr 11 18:27:21 2015
Host name : andrea-HP-Pavilion-11-x360-PC
Reason: ERROR (GPOPEN) ILLEGAL FILE NUMBER REQUESTED
>>>> Total CPU time used in DALTON: 39.28 seconds
>>>> Total wall time used in DALTON: 39.33 seconds
QTRACE dump of internal trace stack

========================
level module
========================
4 GPOPEN
3 NUMDRV
2 DALTON
1 DALTON main
======================== "

and this is the corresponding output error
"
*****************************************
**** OUTPUT FROM DALTON SHELL SCRIPT ****
*****************************************

DALTON release 2015.0

Invocation: /home/andrea/bin/Dalton/2015/dalton/dalton -d H2O_b3lyp_6_31G_normal_spectro.dal H2O_b3lyp_6_31G_normal_spectro.mol

sab 11 apr 2015, 18.26.42, CEST

Calculation: H2O_b3lyp_6_31G_normal_spectro (input files: H2O_b3lyp_6_31G_normal_spectro.dal and H2O_b3lyp_6_31G_normal_spectro.mol)
PID : 2343
Input dir : /home/andrea/Desktop/Docs/Dalton_test/H20
Scratch dir: /home/andrea/bin/Dalton/2015/scratch/DALTON_scratch_andrea/H2O_b3lyp_6_31G_normal_spectro_2343

Error in /home/andrea/bin/Dalton/2015/dalton/dalton.x, exit code 136
H2O_b3lyp_6_31G_normal_spectro.tar.gz has been copied to /home/andrea/Desktop/Docs/Dalton_test/H20
----------------------------------------------------------
WARNING for ERROR (Dalton program stopped with exit code 136)
- THEREFORE scratch directory /home/andrea/bin/Dalton/2015/scratch/DALTON_scratch_andrea/H2O_b3lyp_6_31G_normal_spectro_2343 is not deleted
by this script so you may restart the calculation, if possible
( /home/andrea/bin/Dalton/2015/scratch/DALTON_scratch_andrea/H2O_b3lyp_6_31G_normal_spectro_2343 may be deleted by your queueing system )
- REMEMBER to delete /home/andrea/bin/Dalton/2015/scratch/DALTON_scratch_andrea/H2O_b3lyp_6_31G_normal_spectro_2343 yourself !!!

Output from 'grep -n ERROR' :
1025:--> ERROR (GPOPEN) TRYING TO OPEN AN ILLEGAL FILE NUMBER
1046: --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
1050: Reason: ERROR (GPOPEN) ILLEGAL FILE NUMBER REQUESTED
----------------------------------------------------------
2 WARNINGS have been issued by Dalton,
output from 'grep -n -i WARNING' (max 10 warnings):
904: >>> WARNING from TRAROT:
918: WARNING: warnings have been issued, please check the output above !

sab 11 apr 2015, 18.27.22, CEST
*****************************************
"

Do you have any idea about how to fix it?

Thank you in advance for your help.
Best regards,
Andrea

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