Unhandled exception in non_fit_10

nicdengo

Hi everyone,

I'm using Topas7 on Win11.
I have a strange error when running inputs that used to work fine with other Topas versions in the past.

Here's an example

`iters 1000
chi2_convergence_criteria 1e-08
gof 0.0

xdd "CuHCF_std.xy"

bkg @  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0
start_X  5.0001
finish_X  80.0
x_calculation_step  0.0196634788
Specimen_Displacement(@,-0.30146)
	lam
	ymin_on_ymax  0.001
	la  0.653817 lo  1.54056 lh  0.001
	la  0.346183 lo  1.54439 lh  0.001
LP_Factor(0)

str
	phase_name CuHCF_std
    
	scale @  0.0001
	space_group 225
	Cubic(@  9.99137)
	
	prm crys_l  32 min 2.0 max 1000.0
	CS_L(crys_l)		 
	
	prm 	b_Fe 		1.56	min 0.1		max 10
	prm 	!b_O_24e 	3.0		min 0.1		max 10
	prm 	b_O_chan 	10.0	min 0.1		max 20
	prm 	b_K_chan 	10.0	min 0.1		max 20
	prm 	b_C  		1.13	min 0.1		max  10

	prm 	occ_Fe 		0.75		min	0.55	max 0.85
	prm 	!occ_Cu 	1.0			min	1.0		max 1.0
	prm 	occ_O8c 	0.184		min	0.0		max 0.7
	prm 	occ_K8c 	0.05		min	0.0		max 0.7
	
	prm 	pos_32f 	0.2239		min 0.2		max 0.3
	prm 	pos_N		0.30		min 0.29	max 0.32
	prm 	pos_C		0.19		min 0.18	max 0.21
	prm 	pos_O_24e	0.21		min 0.20	max 0.23
	
	site 4a		x 0.0			y 0.0			z 0.0			occ Fe = occ_Fe;		beq = b_Fe;
													
	site 4b		x 0.5			y 0.5			z 0.5			occ Cu = occ_Cu;		beq = b_Fe;	

	site 24e1	x  = pos_N;		y 0.0			z 0.0			occ N  = occ_Fe;		beq = b_C;
	site 24e2	x  = pos_C;		y 0.0			z 0.0			occ C  = occ_Fe;		beq = b_C;	
	site 24e3	x  = pos_O_24e;	y 0.0			z 0.0			occ O  = 1 - occ_Fe;	beq = b_O_24e;
	
	site 8c		x  0.25			y 0.25			z 0.25			occ O  = occ_O8c;		beq = b_O_chan;
																occ K  = occ_K8c;		beq = b_K_chan;`

This is the output from tc
`TOPAS-64 Version 7.25 (c) 1992-2020 Alan A. Coelho
Maximum number of threads 32
Loading c:\topas7\topas.inc
Time 0.02, INP file pre-processed
Loading xyz's for 225 from file c:\topas7\sg\225.sg
Number of hkls generated for c:\topas7\sg\225.sg 29
Number of independent parameters : 25
Number of data files : 1
Space group 225 is centrosymmetric
Number of equivalent positions 192
Unhandled exception in non_fit_10::calc_xdd_ycalcs_and_rwp

Abnormal program termination.`

tc.log was not useful. With some other similar inputs I also got "unhandled exception" at the same point of the execution.

Can you spot the error? Or do you have some advice on how to solve this?
As a side note: I can't run this, but a very similar input that uses the layer-style (diffax-style) approach runs fine.

johnsoevans

My first thing would be to try a few of the test_example INP files. If they fail then it's a licence issue. After that I'd try turning off all your parameters and see what happens. Then turn them back on a few at a time to see where the error comes in.

nicdengo

johnsoevans

I am trying some examples from the test_examples folder. They fail with Unhandled exception too. So it might be a licence issue at this point.
Should I get in contact with Alan? My license is the regular academic one and is just few months old. Worked fine until now.

johnsoevans

Yes, only Alan can help with the license. If you switched windows 10 to 11 that could have caused it.

tomwood

Anyone else getting this? Topas v7.25 has thrown the same thing for me as well. I haven't updated to Windows 11 recently.

johnsoevans

Check if you can run any of the test INP files. If they fail it's almost certainly a licence issue. The licence is tied to a specific install folder on a specific PC.