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From: <shi...@ag...> - 2020-05-20 07:39:27
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Dear All, Please allow me to ask a fundamental question. I tried to analyze ring size distribution in a silica model with 50,000 atoms, but number of 5-membered rings is always 1001. It seems a limitation in counting number of rings. Is there any input parameter to increase the limitation? I couldn’t find it. Thank you very much for your help. Best regards, Shingo |
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From: Sébastien Le R. <seb...@ip...> - 2018-03-26 15:14:44
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A new version (v1.3.3) of the R.I.N.G.S. code has been released ! Check it out on the download page: http://rings-code.sourceforge.net/index.php?option=com_content&view=category&layout=blog&id=34&Itemid=57 What's new in v1.3.3: - Improvement of the ring statistics algorithm, that can now be up to twice faster. - Minor bug correction in the calculation of bond distances during ring statistics calculations. - Few minor bug corrections Enjoy ! -- =========================================================== Dr. Sébastien Le Roux Ingénieur de Recherche CNRS Institut de Physique et Chimie des Matériaux de Strasbourg Département des Matériaux Organiques 23, rue du Loess BP 43 F-67034 Strasbourg Cedex 2, France E-mail: seb...@ip... Webpage: http://www-ipcms.u-strasbg.fr/spip.php?article1771 RINGS project: http://rings-code.sourceforge.net/ ISAACS project: http://isaacs.sourceforge.net/ Fax: +33 3 88 10 72 46 Phone: +33 3 88 10 71 62 =========================================================== |
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From: Sébastien Le R. <seb...@ip...> - 2017-12-11 17:27:50
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A new version (v1.3.2) of the R.I.N.G.S. code has been released ! Check it out on the download page: http://rings-code.sourceforge.net/index.php?option=com_content&view=category&layout=blog&id=34&Itemid=57 What's new in v1.3.2: - Major bug correction for chain statistics calculation. Enjoy ! -- =========================================================== Dr. Sébastien Le Roux Ingénieur de Recherche CNRS Institut de Physique et Chimie des Matériaux de Strasbourg Département des Matériaux Organiques 23, rue du Loess BP 43 F-67034 Strasbourg Cedex 2, France E-mail: seb...@ip... Webpage: http://www-ipcms.u-strasbg.fr/spip.php?article1771 RINGS project: http://rings-code.sourceforge.net/ ISAACS project: http://isaacs.sourceforge.net/ Fax: +33 3 88 10 72 46 Phone: +33 3 88 10 71 62 =========================================================== |
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From: Sébastien Le R. <seb...@ip...> - 2017-10-22 11:31:17
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A new version (v1.3.1) of the R.I.N.G.S. code has been released ! Check it out on the download page: http://rings-code.sourceforge.net/index.php?option=com_content&view=category&layout=blog&id=34&Itemid=57 What's new in v1.3.1: - Minor bug correction for bond angles and dihedral angles calculation for systems with more than 2 chemical species. Thanks to Lauren Morehouse for noticing the problem. Enjoy ! -- =========================================================== Dr. Sébastien Le Roux Ingénieur de Recherche CNRS Institut de Physique et Chimie des Matériaux de Strasbourg Département des Matériaux Organiques 23, rue du Loess BP 43 F-67034 Strasbourg Cedex 2, France E-mail: seb...@ip... Webpage: http://www-ipcms.u-strasbg.fr/spip.php?article1771 RINGS project: http://rings-code.sourceforge.net/ ISAACS project: http://isaacs.sourceforge.net/ Fax: +33 3 88 10 72 46 Phone: +33 3 88 10 71 62 =========================================================== |
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From: Bingyi S. <bin...@12...> - 2017-06-02 04:24:03
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To whom it may concern, I am the new user of rings. I am testing it with the vasp output XDATCAR. I meet the following error when I use the recent vasp XDATCAR file: Error in XDATCAR file format :: node 0, Please check file:data/SiC.vas Exiting ... Best, Bingyi Song |
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From: 宋冰宜 <bin...@12...> - 2017-06-02 03:22:35
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To whom it may concern, I am the new user of rings. I am testing it with the vasp output XDATCAR. I meet the following error when I use the recent vasp XDATCAR file: Error in XDATCAR file format :: node 0, Please check file:data/SiC.vas Exiting ... Best, Bingyi Song |
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From: BHATTACHARYA S. K. <Som...@ni...> - 2016-10-17 01:11:07
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Dear RINGS users, I am a new user of RINGS code. While using the XDATCAR file of VASP 5 I am getting the error: Error in XDATCAR file format :: node 0, Please check file:data/TiO.vas Exiting ... Can anyone please help me to solve this? Regards, Somesh -- Somesh Kumar Bhattacharya NIMS Post Doctoral Fellow Computational Structural Materials Design group, Research Center for Structural Materials, Room No. 217, Advanced Structural Materials Building, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan |
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From: Sharat C. <sha...@gm...> - 2016-06-24 09:18:36
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Hi
I am trying to calculate the rings statistics for Y2Ti2O7 and Y2TiO5 ideal
crystals. For this I am running the rings code with both the crystal full
unit cells exported as XYZ files. Y2Ti2O7 is Fd-3m (Cubic) and Y2TiO5 is
Pnma (Orthorhombic) with all angles 90. The input XYZ files are attached
with this mail ('Y2Ti2O7.xyz' and 'y2tio5.xyz').
My problem is that while the rings code completes the analysis for Y2TiO5
structure, it crashes with SIGSEV signal for Y2Ti2O7 structure. The inputs
for both the structures and the options file is also attached with this
mail ('my_input5' for Y2TiO5, 'my_input7' for Y2Ti2O7 and 'options').
I will be thankful if you can please tell me what is it that I have to
change in input for Y2Ti2O7 to make the code run?
The output from Y2Ti2O7 rings crash is given below:
***************************************************************
RINGS v1.3 Start
Started on 23/06/2016 at 11:11:00 MET +05:30 from GMT
***************************************************************
========== Options ==========
=> Periodic Boundary Conditions applied
=> Atomic positions in real coordinates
=> Calculate bond properties
=> Calculate rings statistics
=> Using all atoms as nodes
=> Pure ABAB rings
=> Find all rings in the simulation box
=> Shortest path rings statistics
=> King's rings statistics
=> SP + homopolar bonds rings statistics
=> King's + homopolar bonds rings statistics
=> Calculate voids distribution
======== End Options ========
********************* Bonding Properties **********************
=> Allocation of memory complete <=
Writting of bonding properties file: bonds/bond-prop.dat
Existence of a bond between two atoms i (α) and j (β)
if the two following conditions are verified:
1) Dij < first minimum of the total RDF ( 3.7600000, Å )
2) Dij < rcut(α,β)\n
Averaged coordination number (total) for Y : 8.375000
Averaged coordination number Y -Y (Rcut[α,β]= 13.5000000): 0.000000 or
0.00%
Averaged coordination number Y -Ti (Rcut[α,β]= 8.7100000): 3.000000 or
35.82%
Averaged coordination number Y -O (Rcut[α,β]= 13.5000000): 5.375000 or
64.18%
Averaged coordination number (total) for Ti: 9.937500
Averaged coordination number Ti-Y (Rcut[α,β]= 8.7100000): 3.000000 or
30.19%
Averaged coordination number Ti-Ti (Rcut[α,β]= 13.5000000): 0.000000 or
0.00%
Averaged coordination number Ti-O (Rcut[α,β]= 13.5000000): 6.937500 or
69.81%
Averaged coordination number (total) for O : 3.517857
Averaged coordination number O -Y (Rcut[α,β]= 13.5000000): 1.535714 or
43.65%
Averaged coordination number O -Ti (Rcut[α,β]= 13.5000000): 1.982143 or
56.35%
Averaged coordination number O -O (Rcut[α,β]= 7.7100000): 0.000000 or
0.00%
=> Distance matrix 1x1x1 computed <=
**************************** Rings ****************************
All rings in the unit cell
=> Allocation of memory complete <=
Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.
Backtrace for this error:
#0 0x379A018FD7
#1 0x379A0195A4
#2 0x377D8359AF
#3 0x424249 in save_ring_ at rings.F90:732
#4 0x42CF6B in check_liste_3_ at trings.F90:414
#5 0x42D171 in inside_list_3_ at trings.F90:549
#6 0x42D197 in inside_list_3_ at trings.F90:555
#7 0x42D197 in inside_list_3_ at trings.F90:555
#8 0x42D197 in inside_list_3_ at trings.F90:555
#9 0x42D197 in inside_list_3_ at trings.F90:555
#10 0x42D197 in inside_list_3_ at trings.F90:555
#11 0x42D197 in inside_list_3_ at trings.F90:555
#12 0x42D197 in inside_list_3_ at trings.F90:555
#13 0x42D197 in inside_list_3_ at trings.F90:555
#14 0x42D197 in inside_list_3_ at trings.F90:555
#15 0x42D197 in inside_list_3_ at trings.F90:555
#16 0x42D197 in inside_list_3_ at trings.F90:555
#17 0x42D197 in inside_list_3_ at trings.F90:555
#18 0x42D197 in inside_list_3_ at trings.F90:555
#19 0x42D197 in inside_list_3_ at trings.F90:555
#20 0x42D197 in inside_list_3_ at trings.F90:555
#21 0x42D197 in inside_list_3_ at trings.F90:555
#22 0x42D197 in inside_list_3_ at trings.F90:555
#23 0x42D920 in trings_ at trings.F90:173
#24 0x423A1D in initrings_ at initrings.F90:130
#25 0x477E85 in rings_code at rings_main.F90:312
Segmentation fault
--
_______________________________
Dr. Sharat Chandra
Materials Physics Division
Materials Science Group
Indira Gandhi Centre for Atomic Research
Kalpakkam 603102, TN, India
Phone: +91-44-27480500*22167 (O)
+91-44-27481521 (R)
email: sha...@gm...
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From: <slw...@im...> - 2016-05-13 00:34:09
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Sorry to tell you that I have been not met this problem，so I do not know how to correct. The reason related to this error may be the incomplete XDATCAR file.The attached file is the complete XDATCAR file. bsetwishes ----------------------------------------------------------- Shoulong Wang Materials Processing Modeling Division, Shenyang National Laboratory for Materials Science Institute of Metal Research, Chinese Academy of Sciences No.72, Wenhua Road, Shenyang City, P.R. China E-mail: sl...@im... From: Ankush Bharti Date: 2016-05-13 02:29 To: rin...@li... Subject: [Rings-code-news] fortran runtime error in .vas file hi For running a calculation in rings code I used xdatcar file and the following error is produded At line 186 of file vas.F90 (unit = 17, file = 'data/abc.vas') Fortran runtime error: End of file how can we correct it thanks |
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From: Ankush B. <ank...@ym...> - 2016-05-12 18:29:19
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hi For running a calculation in rings code I used xdatcar file and the following error is produded At line 186 of file vas.F90 (unit = 17, file = 'data/abc.vas')Fortran runtime error: End of file how can we correct it thanks |
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From: <slw...@im...> - 2016-05-12 07:42:08
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hi the format of xdatcar is not clear and while running the code it is causing the following error Error in XDATCAR file format :: node 0, Please check file:data/Te.vas where we can find its format thanks |
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From: Ankush B. <ank...@ym...> - 2016-05-12 07:38:46
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hi the format of xdatcar file to be used is not clear and while running following error is displayed Error in XDATCAR file format :: node 0, Please check file:data/Te.vas where we can get the format of .vas file in data directory thanks |
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From: Ankush B. <ank...@ym...> - 2016-05-12 07:38:13
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hi the format of xdatcar is not clear and while running the code it is causing the following error Error in XDATCAR file format :: node 0, Please check file:data/Te.vas where we can find its format thanks |
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From: Sébastien Le R. <seb...@ip...> - 2016-03-01 17:54:43
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A new version (v1.3.0) of the R.I.N.G.S. code has been released ! Check it out on the download page: http://rings-code.sourceforge.net/index.php?option=com_content&view=category&layout=blog&id=34&Itemid=57 What's new in v1.3.0: - New chain statistics calculation, check the new keywords for the input and options file on the web site: http://rings-code.sourceforge.net/index.php?option=com_content&view=article&id=56:input-file&catid=37:using-rings&Itemid=61 http://rings-code.sourceforge.net/index.php?option=com_content&view=article&id=55:options-file&catid=37:using-rings&Itemid=61 A special thanks to my friend Dr. Assil Bouzid for his insight on this new calculation ! - Minor bug corrections Enjoy ! -- =========================================================== Dr. Sébastien Le Roux Ingénieur de Recherche CNRS Institut de Physique et Chimie des Matériaux de Strasbourg Département des Matériaux Organiques 23, rue du Loess BP 43 F-67034 Strasbourg Cedex 2, France E-mail: seb...@ip... Webpage: http://www-ipcms.u-strasbg.fr/spip.php?article1771 RINGS project: http://rings-code.sourceforge.net/ ISAACS project: http://isaacs.sourceforge.net/ Fax: +33 3 88 10 72 46 Phone: +33 3 88 10 71 62 =========================================================== |
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From: Aniekan U. <ani...@gm...> - 2016-02-18 12:17:28
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Dear Developers, I have got rings to do the calculations indicated in the attached files, i.e. input, options and *.xyz files for the crystalline phase of Zn2SiO4 in the F3-3m space group. The attached *.dat files contain raw data for the partial g(r). I find that the features in g(r) do no reproduce the crystalline structure 'ordering' that would have been expected for this structure. Why are there no discrete 'peaks of narrow width' in the g(r), or have I missed the trick? -- Dr A. M. Ukpong, Department of Physics, University of Pretoria, Pretoria 0002, South Africa Cell (1): +27 72 096 3302 Cell (2): +27 73 092 0896 Office: +27 12 420 3502 Fax: +27 86 546 7130 E-mail: ani...@up... |
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From: Sébastien Le R. <seb...@ip...> - 2015-11-25 16:45:14
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A new version (v1.2.8) of the R.I.N.G.S. code has been released ! Check it out on the download page: http://rings-code.sourceforge.net/index.php?option=com_content&view=category&layout=blog&id=34&Itemid=57 What's new in v1.2.8: - Bug correction in the output/display of the bond properties for systems that contain more than 6 chemical species. Enjoy ! -- =========================================================== Dr. Sébastien Le Roux Ingénieur de Recherche CNRS Institut de Physique et Chimie des Matériaux de Strasbourg Département des Matériaux Organiques 23, rue du Loess BP 43 F-67034 Strasbourg Cedex 2, France E-mail: seb...@ip... Webpage: http://www.ipcms.unistra.fr/?page_id=14965&lang=en RINGS project: http://rings-code.sourceforge.net/ ISAACS project: http://isaacs.sourceforge.net/ Fax: +33 3 88 10 72 46 Phone: +33 3 88 10 71 58 =========================================================== |
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From: Sébastien Le R. <seb...@ip...> - 2015-10-24 10:25:39
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A new version (v1.2.7) of the R.I.N.G.S. code has been released ! Check it out on the download page: http://rings-code.sourceforge.net/index.php?option=com_content&view=category&layout=blog&id=34&Itemid=57 What's new in v1.2.7: - Bug correction in calculation of inter-atomic distances for non-cubic system when wrapping unwrapped MD trajectory The authors are particularly thankfull to Prof. Klaus Doll (Yet again !) from Ulm university for his great help on this matter. - Few bug corrections and improvements Enjoy ! -- =========================================================== Dr. Sébastien Le Roux Ingénieur de Recherche CNRS Institut de Physique et Chimie des Matériaux de Strasbourg Département des Matériaux Organiques 23, rue du Loess BP 43 F-67034 Strasbourg Cedex 2, France E-mail: seb...@ip... Webpage: http://www-ipcms.u-strasbg.fr/spip.php?article1771 RINGS project: http://rings-code.sourceforge.net/ ISAACS project: http://isaacs.sourceforge.net/ Fax: +33 3 88 10 72 46 Phone: +33 3 88 10 71 62 =========================================================== |
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From: Stefan B. <st...@em...> - 2015-04-13 16:51:49
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Dear Developers, Currently I'm working on a system that contains 8 species. Most of the analysis done by RINGS code is working perfectly. However, in the *bond-prop.dat *the "Configurations for the X atom:" , it is only showing up to 4 atom pairs. I think I've narrowed it down to the *LISTE_GEOMSA* array in the* bond.F90/wbond.f90* source code but I haven't been able to correct this issue. Below is a more detailed example: *Configurations for the Al atom:* * Si Al Na O Os W H Ta* * 0 0 0 4 135.00 91.84%* * 0 0 0 3 7.00 4.76%* * 0 0 0 2 2.00 1.36%* * 0 0 0 0 1.00 0.68%* * 0 0 0 1 2.00 1.36%* Note: The last 4 elements are actually dummy labels, the species are Oxygen and Hydrogen but are related to different environments (i.e. Hydroxly and molecular water). Changing this didn't seem to help or correct the issue. I've also tried both version 1.2.5 and 1.2.6 and there is no difference. Any help is much appreciated. I have cc'd my colleauge who I am working on this with. Thank you, Stefan |
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From: Sébastien Le R. <seb...@ip...> - 2015-03-31 17:20:53
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A new version (v1.2.6) of the R.I.N.G.S. code has been released ! Check it out on the download page: http://rings-code.sourceforge.net/index.php?option=com_content&view=category&layout=blog&id=34&Itemid=57 What's new in v1.2.6: - Bug correction in calculation of inter-atomic distances for non-cubic system when wrapping unwrapped MD trajectory The authors are particularly thankfull to Prof. Klaus Doll from Ulm university for his great help on this matter. - Few bug corrections and improvements Enjoy ! -- =========================================================== Dr. Sébastien Le Roux Ingénieur de Recherche CNRS Institut de Physique et Chimie des Matériaux de Strasbourg Département des Matériaux Organiques 23, rue du Loess BP 43 F-67034 Strasbourg Cedex 2, France E-mail: seb...@ip... Webpage: http://www-ipcms.u-strasbg.fr/spip.php?article1771 RINGS project: http://rings-code.sourceforge.net/ ISAACS project: http://isaacs.sourceforge.net/ Fax: +33 3 88 10 72 46 Phone: +33 3 88 10 71 62 =========================================================== |
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From: Maofeng D. <mao...@gm...> - 2014-12-15 15:44:23
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Dear Sir
I ran a test calculation of RINGS code version 1.2.5. There is a error
showing:
--------
At line 266 of file input.f90 (unit = 10, file = 'options')
Fortran runtime error: Bad logical value while reading item 0
-------
It seems the there is something (maybe related to bond angle) wrong with my
input parameter setting. I went back to the source file input.f90 of line
266, but could not cope with it. Can you give me some hits or solve it for
me.
The structure is liquid water (small size, only for test new complied
RINGS). The input, options and XDATCAR (from VASP) are also enclosed.
Thank you
Maofeng
--
**************************************
Maofeng Dou, Ph. D student
Division of Applied Material Physics,
Depart. of Materials Science and Engineering,
Royal Institute of Technology (KTH)
SE-100 44 Stockholm, Sweden
E-mail: Mao...@gm... (permanent)
ma...@kt...
Phone: +46 (0)8 790 8930 (O)
Group page: http://folk.uio.no/clasp/
|
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From: Sébastien Le R. <seb...@ip...> - 2014-09-03 12:31:17
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Le 02/09/2014 20:00, Stefan Bringuier a écrit : > Dear Developers, > > I'm getting segmentation faults when trying to carry-out rings > analysis on large systems ( > 10,000 atoms). I presume that the RINGS > code was primarily developed for small Ab-initio MD simulations but is > there a fundamental reason why larger systems would fail to run? Dear Stefan, Yes it was primarily designed for AIMD models, and no there is no such reason that could explain why it fails. > This only happens during the rings analysis other options such as RDF, > angles, and bonds execute without issues. Although probably not too > revealing; below is the error from RINGS: > Well to help you I would need more details (copy of your input, options files and sample of your data), but it seems that you are familiar with compilers I would recommand to build a version of the code using detailed debugging flags. ex for Gfortran: FCFLAGS="O0 -Wall -g3 -pg -ggdb3 -cpp -dA -dD -dH -dp -dP -dy -fvar-tracking -fbounds-check" Then at runtime you will get much more information regarding the error you are experiencing. Good luck -- =========================================================== Dr. Sébastien Le Roux Ingénieur de Recherche CNRS Institut de Physique et Chimie des Matériaux de Strasbourg Département des Matériaux Organiques 23, rue du Loess BP 43 F-67034 Strasbourg Cedex 2, France E-mail: seb...@ip... Webpage: http://www-ipcms.u-strasbg.fr/spip.php?article1771 RINGS project: http://rings-code.sourceforge.net/ ISAACS project: http://isaacs.sourceforge.net/ Fax: +33 3 88 10 72 46 Phone: +33 3 88 10 71 58 =========================================================== |
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From: Stefan B. <st...@em...> - 2014-09-02 18:27:15
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Dear Developers, I'm getting segmentation faults when trying to carry-out rings analysis on large systems ( > 10,000 atoms). I presume that the RINGS code was primarily developed for small Ab-initio MD simulations but is there a fundamental reason why larger systems would fail to run? This only happens during the rings analysis other options such as RDF, angles, and bonds execute without issues. Although probably not too revealing; below is the error from RINGS: ***************************** Rings ***************************** * S.P. rings + homopolar bonds* * => Allocation of memory complete <= * **** glibc detected *** rings: free(): invalid next size (fast): 0x0000000002656d70 **** *[Acer-V5-572G:08497] *** Process received signal **** *[Acer-V5-572G:08497] Signal: Segmentation fault (11)* *[Acer-V5-572G:08497] Signal code: Address not mapped (1)* *[Acer-V5-572G:08497] Failing at address: 0x102656dc* I've used both Intel and gnu compilers, no difference. Any help is most appreciated, Stefan Stefan Bringuier Graduate Research Assistant (PhD candidate) University of Arizona Materials Science and Engineering Department Email: st...@em... Alt Email: ste...@li... |
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From: Sébastien Le R. <seb...@ip...> - 2014-06-23 22:13:19
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A new version (v1.2.5) of the R.I.N.G.S. code has been released ! Check it out on the download page: http://rings-code.sourceforge.net/index.php?option=com_content&view=category&layout=blog&id=34&Itemid=57 What's new in v1.2.5: * New exact X-rays structure factor, Q point dependent calculation, the Q point dependent form factors are now calculate according to: "X-ray scattering factors computed from numerical Hartree-Fock wave functions" D. T. Cromer and J. B. Mann,/Acta. Cryst./,*A24*:321 (1968). The old atomic number based approximate calculation remains available, the option has to be selected in the 'parameters.F90' file are requires re-compilation. * Bug correction in the MPI parallelization, however this bug only affected the calculation when the number of MD steps was smaller than the number of CPU * Bug correction for the OSX users, that should now add the '-DOSX' flag to the FCLAGS variable on the configure command line. * Few bug corrections Enjoy ! -- =========================================================== Dr. Sébastien Le Roux Ingénieur de Recherche CNRS Institut de Physique et Chimie des Matériaux de Strasbourg Département des Matériaux Organiques 23, rue du Loess BP 43 F-67034 Strasbourg Cedex 2, France E-mail: seb...@ip... Webpage: http://www-ipcms.u-strasbg.fr/spip.php?article1771 RINGS project: http://rings-code.sourceforge.net/ ISAACS project: http://isaacs.sourceforge.net/ Fax: +33 3 88 10 72 46 Phone: +33 3 88 10 71 62 =========================================================== |
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From: Miguel C. <mig...@aa...> - 2014-06-06 16:06:17
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Dear RINGS users,
I am trying to use the code for the first time. I want to obtain ring
statistics for a static configuration, but the program doesn't seem to
be reading in my data file properly.
I have chosen the ANI option and have a standard xyz file called 3.12.xyz:
Number of atoms
System name
x1 y1 z1
x2 y2 z2
...
RINGS is complaining wiht the following error message:
Error in CPMD file format :: node 0, Please check file:data/3.12.xyz
It looks like RINGS is expecting a different file format but which one?
Regrads,
Miguel
--
*Dr. Miguel Caro*
/Postdoctoral researcher/
Department of Electrical Engineering and Automation,
and COMP Centre of Excellence in Computational Nanoscience
Aalto University, Finland
Personal email: *mc...@gm...*
Work: *mig...@aa...*
Website: http://mcaroba.dyndns.org
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From: <nlp...@ii...> - 2013-10-23 04:12:06
|
Hi, 1) how i will visualization my configuration file? is it necessary to use Opendx for visualization? if yes then what command i will use in linux terminal.? 2) can i find Wurtzite structure through rings software? |
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