 Re: Segmentation fault in _IO_vfprintf with large basis ( No.1 ) |
- Date: 2017/05/06 16:02
- Name: Kylin
- Dear Daniil
I tested your file and identify the problem was attributed to the large multiplicity of s-oribital. In default Orbital_Moment.c and Cluster_DFT.c, there is a char point array of Name_Multiple which stored the Multiple name of NAO. However only the first 6 ones was initialized with " 0", " 1", " 2", " 3", " 4", " 5". Thus the NC DFT calculation with NAO multiplicity larger than 6 are possible cause a segment fault with (f)printf function.
Thus just change the way to print the obitial information would solve the problem. modify as
============== Cluster_DFT.C ==================
2530 fprintf(fp_EV,"%4d %3s %2d %s",
2531 Gc_AN,SpeName[wan1], mul,Name_Angular[l][m]);
2534 fprintf(fp_EV," %2d %s",
2535 mul, Name_Angular[l][m]);
============== Orbital_Moment.C ==================
625 fprintf(fp_OM," %s%2d %12.9f %9.4f %9.4f\n",
626 Name_Angular[l][m],
627 mul,
1047 fprintf(fp_OM," %s%2d %12.9f %9.4f %9.4f\n",
1048 Name_Angular[l][m],
1049 mul,
============================================
Cheers
Kylin
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| Re: Segmentation fault in _IO_vfprintf with large basis ( No.2 ) |
- Date: 2017/05/07 03:35
- Name: Daniil
- Thanks, that worked!
Interesting, if there was any reason to limit multiplicity by such a small value...
Best regards, Daniil
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| Re: Segmentation fault in _IO_vfprintf with large basis ( No.3 ) |
- Date: 2017/05/18 11:22
- Name: T. Ozaki
- Hi,
Thank you for reporting the problem and a way of fixing it.
I will update the code according to the way.
Regards,
TO
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| Re: Segmentation fault in _IO_vfprintf with large basis ( No.4 ) |
- Date: 2017/05/19 05:02
- Name: Daniil
- There is at least one more problem of same type in Cluster_DFT.C at lines 1381 and 1384. This one appears when scf.SpinPolarization=off
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Segmentation fault in _IO_vfprintf with large basis