From shapirod at mail.ru Sun Apr 1 16:14:51 2018 From: shapirod at mail.ru (=?UTF-8?B?0JTQuNC80LAg0KjQsNC/0LjRgNC+?=) Date: Sun, 01 Apr 2018 17:14:51 +0300 Subject: [mcstas-users] [SPAM] Message-ID: <1522592091.181626433@f501.i.mail.ru> Spam detection software, running on the system "mx1.esss.dk", has identified this incoming email as possible spam. The original message has been attached to this so you can view it (if it isn't spam) or label similar future email. If you have any questions, see the administrator of that system for details. Content preview: Hello everyone I have a question concerning Debye-Waller factor in the component PowderN. What should I substitude here? In manual it's written that DW factor is exp(-2W). Is this W the same as thermal parameter B, which is connected with root-mean square diversion from equilibrium of atoms ? How should I take into account dependence of DW on scattering vector q (i.e. on scattering angle)? [...] Content analysis details: (5.2 points, 5.0 required) pts rule name description ---- ---------------------- -------------------------------------------------- 3.5 BAYES_99 BODY: Bayes spam probability is 99 to 100% [score: 0.9962] 0.0 FREEMAIL_FROM Sender email is commonly abused enduser mail provider (shapirod[at]mail.ru) -0.0 RCVD_IN_DNSWL_NONE RBL: Sender listed at http://www.dnswl.org/, no trust [217.69.138.168 listed in list.dnswl.org] -0.0 SPF_HELO_PASS SPF: HELO matches SPF record -0.0 SPF_PASS SPF: sender matches SPF record 0.0 HTML_MESSAGE BODY: HTML included in message -0.1 DKIM_VALID_AU Message has a valid DKIM or DK signature from author's domain 0.1 DKIM_SIGNED Message has a DKIM or DK signature, not necessarily valid -0.1 DKIM_VALID Message has at least one valid DKIM or DK signature 1.8 MISSING_SUBJECT Missing Subject: header The original message was not completely plain text, and may be unsafe to open with some email clients; in particular, it may contain a virus, or confirm that your address can receive spam. If you wish to view it, it may be safer to save it to a file and open it with an editor. -------------- next part -------------- An embedded message was scrubbed... From: =?UTF-8?B?0JTQuNC80LAg0KjQsNC/0LjRgNC+?= Subject: no subject Date: Sun, 01 Apr 2018 17:14:51 +0300 Size: 4133 URL: From mahma7 at gmail.com Mon Apr 16 06:05:30 2018 From: mahma7 at gmail.com (Mahmoud Yaseen Suaifan) Date: Mon, 16 Apr 2018 04:05:30 +0000 Subject: [mcstas-users] Neutron propagation medium Message-ID: Hello everyone, Hope this email finds you all well. I have simple question please: In McStas, what is the default propagation medium of neutrons? And if such concept is there, how can we handle it (for exsmple, changing mediums like Vacuum, Air, or Helium ...etc ) to study effects or to get more accurate outputs? Since i noticed from some results that the intensity after few meters from aperture was reduced by some factor as if it is propagating in Air (Air scattering is affecting the results ?? ), ( my thought that the medium is vacuum). Shall i take into consideration some correction factor to modify my data? Any help regarding this issue is appreciated. Thanks. Mahmoud - South Korea April 16th, 2018 -------------- next part -------------- An HTML attachment was scrubbed... URL: From pkwi at fysik.dtu.dk Tue Apr 17 20:37:20 2018 From: pkwi at fysik.dtu.dk (=?utf-8?B?UGV0ZXIgS2rDpnIgV2lsbGVuZHJ1cA==?=) Date: Tue, 17 Apr 2018 18:37:20 +0000 Subject: [mcstas-users] Neutron propagation medium In-Reply-To: References: Message-ID: Dear Mahmoud, On 16 Apr 2018, at 06:05 , Mahmoud Yaseen Suaifan > wrote: I have simple question please: In McStas, what is the default propagation medium of neutrons? And if such concept is there, how can we handle it (for exsmple, changing mediums like Vacuum, Air, or Helium ...etc ) to study effects or to get more accurate outputs? Since i noticed from some results that the intensity after few meters from aperture was reduced by some factor as if it is propagating in Air (Air scattering is affecting the results ?? ), ( my thought that the medium is vacuum). Shall i take into consideration some correction factor to modify my data? Any help regarding this issue is appreciated. In between the ?components? in a McStas simulation, the neutrons are indeed propagated in vacuum. Not having access to your instrument file, my best guess is that what you are observing is an effect of divergence in your beam. (With a divergent beam and a fixed, limited monitor area being placed at increasing distance from an aperture, the highest divergence neutrons will eventually get lost due to distance collimation.) If you on the other hand wanted to approximate effects of scattering or attenuation by e.g. air, I would suggest that you add a ?sample component?, e.g. by means of the Incoherent (http://mcstas.org/download/components/samples/Incoherent.html) component - with your best estimate of the needed cross-sections in the medium. Best and hope this helps, Peter -------------- next part -------------- An HTML attachment was scrubbed... URL: From mahma7 at gmail.com Wed Apr 18 02:51:51 2018 From: mahma7 at gmail.com (Mahmoud Yaseen Suaifan) Date: Wed, 18 Apr 2018 00:51:51 +0000 Subject: [mcstas-users] Neutron propagation medium In-Reply-To: References:

Message-ID: Thank you Dr. peter. Your replies are always appreciated & of course helpful. Actually, i'm aware of the beam divergence, that's why i always use larger detector window than expected beam size. The confusing thing is that i'm following the same methodology while handling output flux (counts/sec normalized over beam area). After 2m simulation results matches calculation, but after 6m the simulation almost half of calc. Not that much complicated script. Straight forward (source + slit aperture + det) that's all. I guessed because of air ( as i know every 1 m of air reduces flux by 7% right?) But you confirmed it's vacuum. I'll think about it again. Best regards, Mahmoud On Wed, Apr 18, 2018, 03:37 Peter Kj?r Willendrup wrote: > Dear Mahmoud, > > On 16 Apr 2018, at 06:05 , Mahmoud Yaseen Suaifan > wrote: > > I have simple question please: In McStas, what is the default propagation > medium of neutrons? > And if such concept is there, how can we handle it (for exsmple, changing > mediums like Vacuum, Air, or Helium ...etc ) to study effects or to get > more accurate outputs? Since i noticed from some results that the intensity > after few meters from aperture was reduced by some factor as if it is > propagating in Air (Air scattering is affecting the results ?? ), ( my > thought that the medium is vacuum). Shall i take into consideration some > correction factor to modify my data? > Any help regarding this issue is appreciated. > > > In between the ?components? in a McStas simulation, the neutrons are > indeed propagated in vacuum. > > Not having access to your instrument file, my best guess is that what you > are observing is an effect of divergence in your beam. > > (With a divergent beam and a fixed, limited monitor area being placed at > increasing distance from an aperture, the highest divergence neutrons will > eventually get lost due to distance collimation.) > > If you on the other hand wanted to approximate effects of scattering or > attenuation by e.g. air, I would suggest that you add a ?sample component?, > e.g. by means of the Incoherent ( > http://mcstas.org/download/components/samples/Incoherent.html) component > - with your best estimate of the needed cross-sections in the medium. > > > Best and hope this helps, > > Peter > -------------- next part -------------- An HTML attachment was scrubbed... URL: From pkwi at fysik.dtu.dk Thu Apr 19 08:04:02 2018 From: pkwi at fysik.dtu.dk (=?utf-8?B?UGV0ZXIgS2rDpnIgV2lsbGVuZHJ1cA==?=) Date: Thu, 19 Apr 2018 06:04:02 +0000 Subject: [mcstas-users] Neutron propagation medium In-Reply-To: References:

Message-ID: <0A0C3A1C-BD96-4636-ABE7-6252B38B4388@fysik.dtu.dk> Hello again Mahmoud, Please send a copy of your instrument file along, otherwise I can do nothing but guesswork. Best, Peter On 18 Apr 2018, at 02:51 , Mahmoud Yaseen Suaifan > wrote: Thank you Dr. peter. Your replies are always appreciated & of course helpful. Actually, i'm aware of the beam divergence, that's why i always use larger detector window than expected beam size. The confusing thing is that i'm following the same methodology while handling output flux (counts/sec normalized over beam area). After 2m simulation results matches calculation, but after 6m the simulation almost half of calc. Not that much complicated script. Straight forward (source + slit aperture + det) that's all. I guessed because of air ( as i know every 1 m of air reduces flux by 7% right?) But you confirmed it's vacuum. I'll think about it again. Best regards, Mahmoud On Wed, Apr 18, 2018, 03:37 Peter Kj?r Willendrup > wrote: Dear Mahmoud, On 16 Apr 2018, at 06:05 , Mahmoud Yaseen Suaifan > wrote: I have simple question please: In McStas, what is the default propagation medium of neutrons? And if such concept is there, how can we handle it (for exsmple, changing mediums like Vacuum, Air, or Helium ...etc ) to study effects or to get more accurate outputs? Since i noticed from some results that the intensity after few meters from aperture was reduced by some factor as if it is propagating in Air (Air scattering is affecting the results ?? ), ( my thought that the medium is vacuum). Shall i take into consideration some correction factor to modify my data? Any help regarding this issue is appreciated. In between the ?components? in a McStas simulation, the neutrons are indeed propagated in vacuum. Not having access to your instrument file, my best guess is that what you are observing is an effect of divergence in your beam. (With a divergent beam and a fixed, limited monitor area being placed at increasing distance from an aperture, the highest divergence neutrons will eventually get lost due to distance collimation.) If you on the other hand wanted to approximate effects of scattering or attenuation by e.g. air, I would suggest that you add a ?sample component?, e.g. by means of the Incoherent (http://mcstas.org/download/components/samples/Incoherent.html) component - with your best estimate of the needed cross-sections in the medium. Best and hope this helps, Peter _______________________________________________ mcstas-users mailing list mcstas-users at mcstas.org https://mailman2.mcstas.org/mailman/listinfo/mcstas-users -------------- next part -------------- An HTML attachment was scrubbed... URL: From mahma7 at gmail.com Thu Apr 19 09:54:33 2018 From: mahma7 at gmail.com (Mahmoud Yaseen Suaifan) Date: Thu, 19 Apr 2018 07:54:33 +0000 Subject: [mcstas-users] Neutron propagation medium In-Reply-To: <0A0C3A1C-BD96-4636-ABE7-6252B38B4388@fysik.dtu.dk> References:

<0A0C3A1C-BD96-4636-ABE7-6252B38B4388@fysik.dtu.dk> Message-ID: Hello Dr. Peter, Sorry that i haven't done it from the beginning. Please find attached a zip file contains the whole story. The main confusing idea that i can't find reasonable justifications for results. Thanks in advance. Best regards, Mahmoud On Thu, Apr 19, 2018, 15:05 Peter Kj?r Willendrup wrote: > Hello again Mahmoud, > > Please send a copy of your instrument file along, otherwise I can do > nothing but guesswork. > > Best, > > Peter > > > On 18 Apr 2018, at 02:51 , Mahmoud Yaseen Suaifan > wrote: > > Thank you Dr. peter. > Your replies are always appreciated & of course helpful. > Actually, i'm aware of the beam divergence, that's why i always use larger > detector window than expected beam size. The confusing thing is that i'm > following the same methodology while handling output flux (counts/sec > normalized over beam area). After 2m simulation results matches > calculation, but after 6m the simulation almost half of calc. Not that much > complicated script. Straight forward (source + slit aperture + det) that's > all. I guessed because of air ( as i know every 1 m of air reduces flux by > 7% right?) But you confirmed it's vacuum. I'll think about it again. > > Best regards, > Mahmoud > > On Wed, Apr 18, 2018, 03:37 Peter Kj?r Willendrup > wrote: > >> Dear Mahmoud, >> >> On 16 Apr 2018, at 06:05 , Mahmoud Yaseen Suaifan >> wrote: >> >> I have simple question please: In McStas, what is the default propagation >> medium of neutrons? >> And if such concept is there, how can we handle it (for exsmple, changing >> mediums like Vacuum, Air, or Helium ...etc ) to study effects or to get >> more accurate outputs? Since i noticed from some results that the intensity >> after few meters from aperture was reduced by some factor as if it is >> propagating in Air (Air scattering is affecting the results ?? ), ( my >> thought that the medium is vacuum). Shall i take into consideration some >> correction factor to modify my data? >> Any help regarding this issue is appreciated. >> >> >> In between the ?components? in a McStas simulation, the neutrons are >> indeed propagated in vacuum. >> >> Not having access to your instrument file, my best guess is that what you >> are observing is an effect of divergence in your beam. >> >> (With a divergent beam and a fixed, limited monitor area being placed at >> increasing distance from an aperture, the highest divergence neutrons will >> eventually get lost due to distance collimation.) >> >> If you on the other hand wanted to approximate effects of scattering or >> attenuation by e.g. air, I would suggest that you add a ?sample component?, >> e.g. by means of the Incoherent ( >> http://mcstas.org/download/components/samples/Incoherent.html) component >> - with your best estimate of the needed cross-sections in the medium. >> >> >> Best and hope this helps, >> >> Peter >> > _______________________________________________ > mcstas-users mailing list > mcstas-users at mcstas.org > https://mailman2.mcstas.org/mailman/listinfo/mcstas-users > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: From mahma7 at gmail.com Thu Apr 19 09:57:16 2018 From: mahma7 at gmail.com (Mahmoud Yaseen Suaifan) Date: Thu, 19 Apr 2018 07:57:16 +0000 Subject: [mcstas-users] Neutron propagation medium In-Reply-To: References:

<0A0C3A1C-BD96-4636-ABE7-6252B38B4388@fysik.dtu.dk> Message-ID: Sorry for all again. I don't know why the attachment was not uploaded. Here you are again. Thanks. On Thu, Apr 19, 2018, 16:54 Mahmoud Yaseen Suaifan wrote: > Hello Dr. Peter, > > Sorry that i haven't done it from the beginning. > Please find attached a zip file contains the whole story. The main > confusing idea that i can't find reasonable justifications for results. > > Thanks in advance. > > Best regards, > Mahmoud > > > On Thu, Apr 19, 2018, 15:05 Peter Kj?r Willendrup > wrote: > >> Hello again Mahmoud, >> >> Please send a copy of your instrument file along, otherwise I can do >> nothing but guesswork. >> >> Best, >> >> Peter >> >> >> On 18 Apr 2018, at 02:51 , Mahmoud Yaseen Suaifan >> wrote: >> >> Thank you Dr. peter. >> Your replies are always appreciated & of course helpful. >> Actually, i'm aware of the beam divergence, that's why i always use >> larger detector window than expected beam size. The confusing thing is that >> i'm following the same methodology while handling output flux (counts/sec >> normalized over beam area). After 2m simulation results matches >> calculation, but after 6m the simulation almost half of calc. Not that much >> complicated script. Straight forward (source + slit aperture + det) that's >> all. I guessed because of air ( as i know every 1 m of air reduces flux by >> 7% right?) But you confirmed it's vacuum. I'll think about it again. >> >> Best regards, >> Mahmoud >> >> On Wed, Apr 18, 2018, 03:37 Peter Kj?r Willendrup >> wrote: >> >>> Dear Mahmoud, >>> >>> On 16 Apr 2018, at 06:05 , Mahmoud Yaseen Suaifan >>> wrote: >>> >>> I have simple question please: In McStas, what is the default >>> propagation medium of neutrons? >>> And if such concept is there, how can we handle it (for exsmple, >>> changing mediums like Vacuum, Air, or Helium ...etc ) to study effects or >>> to get more accurate outputs? Since i noticed from some results that the >>> intensity after few meters from aperture was reduced by some factor as if >>> it is propagating in Air (Air scattering is affecting the results ?? ), ( >>> my thought that the medium is vacuum). Shall i take into consideration some >>> correction factor to modify my data? >>> Any help regarding this issue is appreciated. >>> >>> >>> In between the ?components? in a McStas simulation, the neutrons are >>> indeed propagated in vacuum. >>> >>> Not having access to your instrument file, my best guess is that what >>> you are observing is an effect of divergence in your beam. >>> >>> (With a divergent beam and a fixed, limited monitor area being placed at >>> increasing distance from an aperture, the highest divergence neutrons will >>> eventually get lost due to distance collimation.) >>> >>> If you on the other hand wanted to approximate effects of scattering or >>> attenuation by e.g. air, I would suggest that you add a ?sample component?, >>> e.g. by means of the Incoherent ( >>> http://mcstas.org/download/components/samples/Incoherent.html) >>> component - with your best estimate of the needed cross-sections in the >>> medium. >>> >>> >>> Best and hope this helps, >>> >>> Peter >>> >> _______________________________________________ >> mcstas-users mailing list >> mcstas-users at mcstas.org >> https://mailman2.mcstas.org/mailman/listinfo/mcstas-users >> >> >> -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: Dr_Peter.zip Type: application/zip Size: 153575 bytes Desc: not available URL: From lefmann at nbi.ku.dk Thu Apr 19 12:19:08 2018 From: lefmann at nbi.ku.dk (Kim Lefmann) Date: Thu, 19 Apr 2018 12:19:08 +0200 Subject: [mcstas-users] Neutron propagation medium In-Reply-To: References:

<0A0C3A1C-BD96-4636-ABE7-6252B38B4388@fysik.dtu.dk>

Message-ID: <60e5d81f-4d13-caa7-f7ef-66d626e2d45f@nbi.ku.dk> > Dear Mahmoud, > > I looked at your results. The simulations are correct, but your > calculations are not. The point is that the slit at 4.17 meter acts as > a virtual source. Hence, you need to use the 1/r^2 law from that point > on. This roughly agrees with the 3 simulation results being 1: 1/4: 1/9. > > best, Kim > > > On 04/19/2018 09:57 AM, Mahmoud Yaseen Suaifan wrote: >> Sorry for all again. >> I don't know why the attachment was not uploaded. Here you are again. >> Thanks. >> >> On Thu, Apr 19, 2018, 16:54 Mahmoud Yaseen Suaifan > > wrote: >> >> Hello Dr. Peter, >> >> Sorry that i haven't done it from the beginning. >> Please find attached a zip file contains the whole story. The >> main confusing idea that i can't find reasonable justifications >> for results. >> >> Thanks in advance. >> >> Best regards, >> Mahmoud >> >> >> On Thu, Apr 19, 2018, 15:05 Peter Kj?r Willendrup >> > wrote: >> >> Hello again Mahmoud, >> >> Please send a copy of your instrument file along, otherwise I >> can do nothing but guesswork. >> >> Best, >> >> Peter >> >> >>> On 18 Apr 2018, at 02:51 , Mahmoud Yaseen Suaifan >>> > wrote: >>> >>> Thank you Dr. peter. >>> Your replies are always appreciated & of course helpful. >>> Actually, i'm aware of the beam divergence, that's why i >>> always use larger detector window than expected beam size. >>> The confusing thing is that i'm following the same >>> methodology while handling output flux (counts/sec >>> normalized over beam area). After 2m simulation results >>> matches calculation, but after 6m the simulation almost half >>> of calc. Not that much complicated script. Straight forward >>> (source + slit aperture + det) that's all. I guessed because >>> of air ( as i know every 1 m of air reduces flux by 7% >>> right?) But you confirmed it's vacuum. I'll think about it >>> again. >>> >>> Best regards, >>> Mahmoud >>> >>> On Wed, Apr 18, 2018, 03:37 Peter Kj?r Willendrup >>> > wrote: >>> >>> Dear Mahmoud, >>> >>>> On 16 Apr 2018, at 06:05 , Mahmoud Yaseen Suaifan >>>> > wrote: >>>> >>>> I have simple question please: In McStas, what is the >>>> default propagation medium of neutrons? >>>> And if such concept is there, how can we handle it (for >>>> exsmple, changing mediums like Vacuum, Air, or Helium >>>> ...etc ) to study effects or to get more accurate >>>> outputs? Since i noticed from some results that the >>>> intensity after few meters from aperture was reduced by >>>> some factor as if it is propagating in Air (Air >>>> scattering is affecting the results ?? ), ( my thought >>>> that the medium is vacuum). Shall i take into >>>> consideration some correction factor to modify my data? >>>> Any help regarding this issue is appreciated. >>> >>> In between the ?components? in a McStas simulation, the >>> neutrons are indeed propagated in vacuum. >>> >>> Not having access to your instrument file, my best guess >>> is that what you are observing is an effect of >>> divergence in your beam. >>> >>> (With a divergent beam and a fixed, limited monitor area >>> being placed at increasing distance from an aperture, >>> the highest divergence neutrons will eventually get lost >>> due to distance collimation.) >>> >>> If you on the other hand wanted to approximate effects >>> of scattering or attenuation by e.g. air, I would >>> suggest that you add a ?sample component?, e.g. by means >>> of the Incoherent >>> (http://mcstas.org/download/components/samples/Incoherent.html) >>> component - with your best estimate of the needed >>> cross-sections in the medium. >>> >>> >>> Best and hope this helps, >>> >>> Peter >>> >>> _______________________________________________ >>> mcstas-users mailing list >>> mcstas-users at mcstas.org >>> https://mailman2.mcstas.org/mailman/listinfo/mcstas-users >> >> >> >> _______________________________________________ >> mcstas-users mailing list >> mcstas-users at mcstas.org >> https://mailman2.mcstas.org/mailman/listinfo/mcstas-users > -------------- next part -------------- An HTML attachment was scrubbed... URL: From xia.zhan at stfc.ac.uk Sun Apr 22 11:15:21 2018 From: xia.zhan at stfc.ac.uk (Xia Zhan - UKRI STFC) Date: Sun, 22 Apr 2018 09:15:21 +0000 Subject: [mcstas-users] problems of McStas running Message-ID: Dear Sir/Madam, I can't run McStas with some problems as shown below, and I have the Anaconda3 in PC already. In fact I can run McStas last week, but suddenly it is out of work now. I install it again but make no sense. Do you some suggests to me? and thank you very much. Best Wishes Xia Zhan [cid:image001.png at 01D3DA22.D0B25E10] -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: image001.png Type: image/png Size: 92192 bytes Desc: image001.png URL: From federicobertalot at cnea.gov.ar Fri May 4 20:32:24 2018 From: federicobertalot at cnea.gov.ar (Federico M. Bertalot) Date: Fri, 4 May 2018 15:32:24 -0300 Subject: [mcstas-users] Double crystal monochromator Message-ID: <215246eb-561b-f45b-5f67-6e98f0a5de98@cnea.gov.ar> Hello, my name is Federico Bertalot and i am working in a new neutron tomography facility in Argentina. I want to simulate with mcstas the performance of our instrument using a double crystal monochromator. Does anyone have implemented a double crystal monochromator component? Thank you very much, Federico. From saed at kaeri.re.kr Wed May 9 11:30:07 2018 From: saed at kaeri.re.kr (=?ks_c_5601-1987?B?u/W15cfPvMA=?=) Date: Wed, 9 May 2018 18:30:07 +0900 Subject: [mcstas-users] Reflectivity and transmission files of Ge crystal Message-ID: <20180509093007.10661.jxmail@kaeri.re.kr> An HTML attachment was scrubbed... URL: From pkwi at fysik.dtu.dk Wed May 9 15:22:01 2018 From: pkwi at fysik.dtu.dk (=?utf-8?B?UGV0ZXIgS2rDpnIgV2lsbGVuZHJ1cA==?=) Date: Wed, 9 May 2018 13:22:01 +0000 Subject: [mcstas-users] MDANSE 2018 - instrument and material modelling school - Sept 24-28 2018 - Tenerife Message-ID: Dear McStas users, Please find below an invitation to this years MDANSE 2018 school, forwarded from the ?neutron? mailinglist. Best, Peter Willendrup ============================================================================================= The ILL Computing for Science Group, ISIS Molecular Spectroscopy Group and ESS DMSC cordially invite you to: MDANSE 2018 school Molecular Dynamics and Lattice Dynamics to Analyse Neutron Scattering Experiments Puerto de la Cruz, Tenerife, Spain - Sept. 24th-28th, 2018. Following the success of MDANSE 2012 and 2014 at ILL, France, and MDANSE 2016 (https://www.isis.stfc.ac.uk/Pages/MDANSE-2016.aspx) at ISIS, UK, this is the next MDANSE school in this series. This school also relates to previous neutron scattering instrument simulation McStas schools/workshops in 2006-2016 (http://www.essworkshop.org/). Scope : Simulation of Inelastic Neutron Scattering using McStas and material dynamics models ============================================================================================= MDANSE 2018 school intends to train neutron scientists to better design new instruments, but also to make better use of the allocated beam time. It has specialized scope (inelastic scattering, material modelling) and covers many existing or planned neutron scattering instruments. The school will not focus on the data analysis, but rather on all aspects of simulation, from materials to instruments, and present an integrated pipeline. The school is focused on the calculation of materials dynamics, e.g. dynamic structure factor S(q,w), using both DFT and classical MD codes. This calculation will then be forwarded to full virtual experiments of neutron scattering spectrometers in order to produce realistic simulated data, such as inelastic and quasi-elastic neutron scattering intensity. A set of representative spectrometer descriptions will be proposed to attendees, together with the so-called scattering kernels which model the neutron-matter interaction. The expected attendees will be either scientists with a strong computational background and collaborating with experimental groups (in particular neutron scattering users) or experimentalists with some previous knowledge of electronic-structure calculations and/or force-field based simulations. Both will learn how to use existing modern tools to compute the measured signal(including instrument effects) starting from an initial structure, down to the neutron scattering intensity, helping to bridge the gap between experiment and simulation. The school is designed for providing practical training, so the number of participants is limited to 25. In order to select candidates, we ask applicants to state briefly their scientific fields of interest, why they would like to attend the school and previous experience with computer simulations. A single fee of 200 Euro is requested. (This fee includes a full accommodation, teaching materials, smiles and sun). Registration is now open and will be closed on 31st May. More details and link to register will be found here (https://www.isis.stfc.ac.uk/Pages/MDANSE-2018.aspx ). We look forward to seeing you in September! Organisers: Emmanuel Farhi, ILL Miguel Gonzalez, ILL Sanghamitra Mukhopadhyay, ISIS Felix Fernandez-Alonso, ISIS Peter Willendrup, DTU. Jonathan Taylor, ESS. Thomas Holm Rod, ESS. Contact: mdanse2018 at ill.fr Registration: https://www.isis.stfc.ac.uk/Pages/MDANSE-2018.aspx This school is supported by SINE2020 (Grant 654000-SINE2020- H2020-INFRADEV-2014-2015/H2020-INFRADEV-1-2014-1), ISIS, ILL, ESS and DTU. -------------- next part -------------- An HTML attachment was scrubbed... URL: From pkwi at fysik.dtu.dk Wed May 9 15:51:56 2018 From: pkwi at fysik.dtu.dk (=?utf-8?B?UGV0ZXIgS2rDpnIgV2lsbGVuZHJ1cA==?=) Date: Wed, 9 May 2018 13:51:56 +0000 Subject: [mcstas-users] Reflectivity and transmission files of Ge crystal In-Reply-To: <20180509093007.10661.jxmail@kaeri.re.kr> References: <20180509093007.10661.jxmail@kaeri.re.kr> Message-ID: Dear Saed, On 9 May 2018, at 11:30 , ???? > wrote: Actually I have one question and one inquiry: Q: I'm trying to simulate the HANARO_HRPD by using McStas software. But after I inserted all required components and their parameters as designed/as they are on ground now, I found a kind of difference between the McStas_flux magnitude and the Real_flux magnitude both at sample position in (n/cm2.s) !! and the difference is high enough to say there is something wrong I can't figure it ! {Real_flux is around (1.3e6) n/cm2.s where McStas_flux is (1.9e5) n/cm2.s.} although I get almost exact matching result at monochromator position. It is always easier to comment or correct if there is acces to the instrument file, as well as other necessary data. I would therefor encourage you to send the instrument file, plus descriptive material about your beamline in response to this email. And my concerns also increased when some experts (2 experts to be honest) told me that McStas doesn't show the flux magnitude as calculated or expected !! So is this True ?! and if yes, what is the accepted difference between McStas and Real, i.e. the criteria or error margin to consider? I my experience McStas is reasonably reliable, and to a large extent simulates exactly what one parametrises. This of course means that if the source emission or certain material- or geometrical data are put in with values that are off, the simulation will naturally also be off. :-) A rule of thumb is that with modest effort, one can arrive within 10% of what one would measure. Better agreement than that typically requires lots of more thinking, coding, simulating and benchmarking. But again, without access to what you are trying to simulate and how, it is hard to judge what is going on. We are "flying blind". Inquiry: I tried to get the Reflectivity files of Ge crystal to define a curved Monochromator with four wavelengths (1.54, 1.834, 1.866, 2.224 A), but unfortunately I couldn't find any source that provide a tabulated data of the wavelength and the absolute Ge crystal reflectivity. So is there anyone who could help me in this also? I must admit I am not much of a monochromator-expert, but I would try looking among papers by Freund et. al from the 1970?s and 80?s. Best regards, Peter Willendrup Peter Kj?r Willendrup Forskningsingeni?r, Speciakonsulent N?stformand for DTU Fysik LSU DTU Physics [cid:image001.gif at 01CCCAF1.5E6331F0] Technical University of Denmark [cid:image002.gif at 01CCCAF1.5E6331F0] Department of Physics Fysikvej Building 307 DK-2800 Kongens Lyngby Direct +45 2125 4612 Mobil +45 2125 4612 Fax +45 4593 2399 pkwi at fysik.dtu.dk -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: image001.gif Type: image/gif Size: 58 bytes Desc: image001.gif URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: image002.gif Type: image/gif Size: 1055 bytes Desc: image002.gif URL: From saed at kaeri.re.kr Thu May 10 09:43:56 2018 From: saed at kaeri.re.kr (=?ks_c_5601-1987?B?u/W15cfPvMA=?=) Date: Thu, 10 May 2018 16:43:56 +0900 Subject: [mcstas-users] Reflectivity and transmission files of Ge crystal Message-ID: <20180510074356.5206.jxmail@kaeri.re.kr> An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: HANARO_TEST.instr Type: application/octet-stream Size: 6778 bytes Desc: not available URL: From iversoneb at ornl.gov Thu May 10 15:31:54 2018 From: iversoneb at ornl.gov (Iverson, Erik B.) Date: Thu, 10 May 2018 13:31:54 +0000 Subject: [mcstas-users] Reflectivity and transmission files of Ge crystal In-Reply-To: <20180510074356.5206.jxmail@kaeri.re.kr> References: <20180510074356.5206.jxmail@kaeri.re.kr> Message-ID: <1525959113.5826.22.camel@ornl.gov> Dear Saed, At first glance, I think there are four things for you to check. You say that your value at the monochromator is what you expect, but the sample is down by a factor of eight - as you indicated earlier, this definitely suggests issues with the monochromator (germanium) modeling. 1) Your measured flux on sample is 1.3E6 n/cm2/s at 1.836 AA. This is a little bit incomplete for diagnostic purposes- what is the wavelength spread? What is the divergence? If you can compare those bounds to that produced by the calculation, you may find something informative. For example, it may be that your measured wavelength spread is larger than your modeled spread, and thus the calculation is missing something. 2) You use a reflectivity of 0.3 in the model (for 1.836 AA off of 331). While that will depend significantly on the thickness of the crystal as well as other factors, that seems low to me. Look at J Appl Crys 37 732+ (http://dx.doi.org/10.1107/S0021889804015390). There, they report peak reflectivity measurements of order 0.5 to 0.6, with a reflectivity FWHM half again larger than the intrinsic mosaic. While not related to the monochromator per se, it is also worth asking: 3) Just to be paranoid - you quote a flux integral of 2.7E8 at the monochromator position - is that particle flux or capture flux? You're on a cold source (at least the Maxwellian temperature of 37 suggests that), so the capture flux is numerically significantly higher than the particle flux integral. You've almost certainly got the right value - but it's easy enough to check that I claim it's worth checking. (The same would technically apply to the beam tube flux of 1.28E14 - if that's a measured capture flux, it's a specific factor higher than the particle flux, and that same factor would apply at the monochromator position.) 4) Most complicated - hydrogen cold sources don't necessarily have a spectrum well fit by a Maxwellian, and your sample flux really only runs just around that one wavelength. It's easy for the integral to match with the value at one wavelength to be significantly different. Are there spectral measurements that support a 37-K Maxwellian? Good luck, Erik On Thu, 2018-05-10 at 16:43 +0900, ???? wrote: Dear Dr. Peter First of all thank you so much for your quick response, I appreciate your help and effort Regarding your request, you can find the attached file of my McStas code for the HANARO-HRPD with this email. I would like to mention that I wrote almost all required descriptions and information as comments inside the code itself. I'm sure that you can follow the design without any conflict. But in case you need more information I will response quickly. Thank you in advance for your efforts and cooperation [http://mail.kaeri.re.kr/skina2/img/kaeri_footer_hybrid.jpg] -----Original Message----- ????(From) : Peter Kj?r Willendrup ????(To) : ???? ??(Cc) : mcstas-users at mcstas.org ????(Sent) : 2018-05-09 22:56:02 ????(Subject) : Re: [mcstas-users] Reflectivity and transmission files of Ge crystal Dear Saed, On 9 May 2018, at 11:30 , ???? > wrote: Actually I have one question and one inquiry: Q: I'm trying to simulate the HANARO_HRPD by using McStas software. But after I inserted all required components and their parameters as designed/as they are on ground now, I found a kind of difference between the McStas_flux magnitude and the Real_flux magnitude both at sample position in (n/cm2.s) !! and the difference is high enough to say there is something wrong I can't figure it ! {Real_flux is around (1.3e6) n/cm2.s where McStas_flux is (1.9e5) n/cm2.s.} although I get almost exact matching result at monochromator position. It is always easier to comment or correct if there is acces to the instrument file, as well as other necessary data. I would therefor encourage you to send the instrument file, plus descriptive material about your beamline in response to this email. And my concerns also increased when some experts (2 experts to be honest) told me that McStas doesn't show the flux magnitude as calculated or expected !! So is this True ?! and if yes, what is the accepted difference between McStas and Real, i.e. the criteria or error margin to consider? I my experience McStas is reasonably reliable, and to a large extent simulates exactly what one parametrises. This of course means that if the source emission or certain material- or geometrical data are put in with values that are off, the simulation will naturally also be off. :-) A rule of thumb is that with modest effort, one can arrive within 10% of what one would measure. Better agreement than that typically requires lots of more thinking, coding, simulating and benchmarking. But again, without access to what you are trying to simulate and how, it is hard to judge what is going on. We are "flying blind". Inquiry: I tried to get the Reflectivity files of Ge crystal to define a curved Monochromator with four wavelengths (1.54, 1.834, 1.866, 2.224 A), but unfortunately I couldn't find any source that provide a tabulated data of the wavelength and the absolute Ge crystal reflectivity. So is there anyone who could help me in this also? I must admit I am not much of a monochromator-expert, but I would try looking among papers by Freund et. al from the 1970?s and 80?s. Best regards, Peter Willendrup Peter Kj?r Willendrup Forskningsingeni?r, Speciakonsulent N?stformand for DTU Fysik LSU DTU Physics [http://mail.kaeri.re.kr/image/imgmime/kaeri.re.kr//s/saed/f0dcbf0385ee47218d64.gif] Technical University of Denmark [http://mail.kaeri.re.kr/image/imgmime/kaeri.re.kr//s/saed/0d4b357e94184263adb0.gif] Department of Physics Fysikvej Building 307 DK-2800 Kongens Lyngby Direct +45 2125 4612 Mobil +45 2125 4612 Fax +45 4593 2399 pkwi at fysik.dtu.dk _______________________________________________ mcstas-users mailing list mcstas-users at mcstas.org https://mailman2.mcstas.org/mailman/listinfo/mcstas-users -- Erik B. Iverson, PhD. Spallation Neutron Source Building 8600, MS6466 1 (865) 241-6970 Oak Ridge National Laboratory 1 (865) 574-4140 (FAX) Oak Ridge, TN 37831 iversoneb at ornl.gov -------------- next part -------------- An HTML attachment was scrubbed... URL: From saed at kaeri.re.kr Fri May 11 11:35:33 2018 From: saed at kaeri.re.kr (=?ks_c_5601-1987?B?u/W15cfPvMA=?=) Date: Fri, 11 May 2018 18:35:33 +0900 Subject: [mcstas-users] Reflectivity and transmission files of Ge crystal Message-ID: <20180511093533.28683.jxmail@kaeri.re.kr> An HTML attachment was scrubbed... URL: From lucia.alianelli at diamond.ac.uk Fri May 11 16:52:17 2018 From: lucia.alianelli at diamond.ac.uk (lucia.alianelli at diamond.ac.uk) Date: Fri, 11 May 2018 14:52:17 +0000 Subject: [mcstas-users] Reflectivity and transmission files of Ge crystal In-Reply-To: <20180511093533.28683.jxmail@kaeri.re.kr> References: <20180511093533.28683.jxmail@kaeri.re.kr> Message-ID: Dear All, Please ignore if you are not interested in imperfect crystal (monochromators, analysers etc) computations. I am sending a report written on the calculation of mosaic / bent / gradient crystal calculations a long time ago. This was part of a PhD thesis project - like the paper you discussed in this thread: J Appl Crys 37 732+ (http://dx.doi.org/10.1107/S0021889804015390) The reflectivity code is included at the end of the report - unfortunately I could not find the Fortran version in my old files - but I?m sure it should be possible to translate the code easily into any other language if of interest. Feel free to send feedback Regards Lucia Lucia Alianelli Senior Optics Scientist Diamond Light Source Ltd From: mcstas-users [mailto:mcstas-users-bounces at mcstas.org] On Behalf Of ???? Sent: 11 May 2018 10:36 To: IversonErikB.; pkwi@; saed@ Cc: mcstas-users at mcstas.org Subject: Re: [mcstas-users] Reflectivity and transmission files of Ge crystal Dear Prof. Erik Thank you for your reply and for these valuable comments, I really appreciate it Let me start from point #3 and 4 first; HANARO-HRPD is installed on thermal beam tube with Maxwellian spectrum, where the capture flux and particle flux are equal by definition as I know. And the input Temp in my code is 37 degree not kelvin and the code will change it to 310 K while running, Point #2; I have checked the link that you sent, but the research paper investigates the peak reflectivity for (Ge 311) which has high integrated reflectivity comparing to (Ge 331) that used in HANARO-HRPD, so I think I shall not use a peak reflectivity of 0.5 ~ 0.6 for 1.836 AA for (Ge 331), are you agree with me or there is something I miss? Point #1: I tried to find some data about the wavelength spread of Ge monochromator at HANARO-HRPD but unfortunately I couldn't find! But I'm wondering about this point , therefore let's assume that the measured wavelength spread is much larger than the calculated one by McStas, so what's next ? The wavelength spread is governed mainly by mosaicity of Monochromator, so in order to match the calculated wavelength spread (McStas) with the measured one I have to change the mosaic angle in McStas code which is a characteristic property of Mononchromator that should not be changed at all, am I wrong?! I wonder if there is another way to match them without changing the parameters of Monochromator. Thank you again for your efforts and looking forward to your response Best Regards Saed Almomani [Image removed by sender.] -----Original Message----- ????(From) : Iverson Erik B. ????(To) : pkwi at fysik.dtu.dk ;saed at kaeri.re.kr ??(Cc) : Iverson Erik B. ;mcstas-users at mcstas.org ????(Sent) : 2018-05-10 22:32:03 ????(Subject) : Re: [mcstas-users] Reflectivity and transmission files of Ge crystal Dear Saed, At first glance, I think there are four things for you to check. You say that your value at the monochromator is what you expect, but the sample is down by a factor of eight - as you indicated earlier, this definitely suggests issues with the monochromator (germanium) modeling. 1) Your measured flux on sample is 1.3E6 n/cm2/s at 1.836 AA. This is a little bit incomplete for diagnostic purposes- what is the wavelength spread? What is the divergence? If you can compare those bounds to that produced by the calculation, you may find something informative. For example, it may be that your measured wavelength spread is larger than your modeled spread, and thus the calculation is missing something. 2) You use a reflectivity of 0.3 in the model (for 1.836 AA off of 331). While that will depend significantly on the thickness of the crystal as well as other factors, that seems low to me. Look at J Appl Crys 37 732+ (http://dx.doi.org/10.1107/S0021889804015390). There, they report peak reflectivity measurements of order 0.5 to 0.6, with a reflectivity FWHM half again larger than the intrinsic mosaic. While not related to the monochromator per se, it is also worth asking: 3) Just to be paranoid - you quote a flux integral of 2.7E8 at the monochromator position - is that particle flux or capture flux? You're on a cold source (at least the Maxwellian temperature of 37 suggests that), so the capture flux is numerically significantly higher than the particle flux integral. You've almost certainly got the right value - but it's easy enough to check that I claim it's worth checking. (The same would technically apply to the beam tube flux of 1.28E14 - if that's a measured capture flux, it's a specific factor higher than the particle flux, and that same factor would apply at the monochromator position.) 4) Most complicated - hydrogen cold sources don't necessarily have a spectrum well fit by a Maxwellian, and your sample flux really only runs just around that one wavelength. It's easy for the integral to match with the value at one wavelength to be significantly different. Are there spectral measurements that support a 37-K Maxwellian? Good luck, Erik On Thu, 2018-05-10 at 16:43 +0900, ???? wrote: Dear Dr. Peter First of all thank you so much for your quick response, I appreciate your help and effort Regarding your request, you can find the attached file of my McStas code for the HANARO-HRPD with this email. I would like to mention that I wrote almost all required descriptions and information as comments inside the code itself. I'm sure that you can follow the design without any conflict. But in case you need more information I will response quickly. Thank you in advance for your efforts and cooperation [Image removed by sender.] -----Original Message----- ????(From) : Peter Kj?r Willendrup ????(To) : ???? ??(Cc) : mcstas-users at mcstas.org ????(Sent) : 2018-05-09 22:56:02 ????(Subject) : Re: [mcstas-users] Reflectivity and transmission files of Ge crystal Dear Saed, On 9 May 2018, at 11:30 , ???? > wrote: Actually I have one question and one inquiry: Q: I'm trying to simulate the HANARO_HRPD by using McStas software. But after I inserted all required components and their parameters as designed/as they are on ground now, I found a kind of difference between the McStas_flux magnitude and the Real_flux magnitude both at sample position in (n/cm2.s) !! and the difference is high enough to say there is something wrong I can't figure it ! {Real_flux is around (1.3e6) n/cm2.s where McStas_flux is (1.9e5) n/cm2.s.} although I get almost exact matching result at monochromator position. It is always easier to comment or correct if there is acces to the instrument file, as well as other necessary data. I would therefor encourage you to send the instrument file, plus descriptive material about your beamline in response to this email. And my concerns also increased when some experts (2 experts to be honest) told me that McStas doesn't show the flux magnitude as calculated or expected !! So is this True ?! and if yes, what is the accepted difference between McStas and Real, i.e. the criteria or error margin to consider? I my experience McStas is reasonably reliable, and to a large extent simulates exactly what one parametrises. This of course means that if the source emission or certain material- or geometrical data are put in with values that are off, the simulation will naturally also be off. :-) A rule of thumb is that with modest effort, one can arrive within 10% of what one would measure. Better agreement than that typically requires lots of more thinking, coding, simulating and benchmarking. But again, without access to what you are trying to simulate and how, it is hard to judge what is going on. We are "flying blind". Inquiry: I tried to get the Reflectivity files of Ge crystal to define a curved Monochromator with four wavelengths (1.54, 1.834, 1.866, 2.224 A), but unfortunately I couldn't find any source that provide a tabulated data of the wavelength and the absolute Ge crystal reflectivity. So is there anyone who could help me in this also? I must admit I am not much of a monochromator-expert, but I would try looking among papers by Freund et. al from the 1970?s and 80?s. Best regards, Peter Willendrup Peter Kj?r Willendrup Forskningsingeni?r, Speciakonsulent N?stformand for DTU Fysik LSU DTU Physics [Image removed by sender.] Technical University of Denmark [Image removed by sender.] Department of Physics Fysikvej Building 307 DK-2800 Kongens Lyngby Direct +45 2125 4612 Mobil +45 2125 4612 Fax +45 4593 2399 pkwi at fysik.dtu.dk _______________________________________________ mcstas-users mailing list mcstas-users at mcstas.org https://mailman2.mcstas.org/mailman/listinfo/mcstas-users -- Erik B. Iverson, PhD. Spallation Neutron Source Building 8600, MS6466 1 (865) 241-6970 Oak Ridge National Laboratory 1 (865) 574-4140 (FAX) Oak Ridge, TN 37831 iversoneb at ornl.gov -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: ~WRD000.jpg Type: image/jpeg Size: 823 bytes Desc: ~WRD000.jpg URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: image001.jpg Type: image/jpeg Size: 332 bytes Desc: image001.jpg URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: ILL03AL05T.pdf Type: application/pdf Size: 273327 bytes Desc: ILL03AL05T.pdf URL: From szakal.alex at wigner.mta.hu Tue May 15 16:17:02 2018 From: szakal.alex at wigner.mta.hu (=?UTF-8?B?QWxleCBTemFrw6Fs?=) Date: Tue, 15 May 2018 16:17:02 +0200 Subject: [mcstas-users] --grid option for mcrun Message-ID: Dear All, I tried to install McStas on two machines and I ran into a problem I couldn't solve. The first machine is my desktop machine and the second is a server machine shared with my colleagues which serves as a computing node. I followed the instructions in the manual ( http://www.mcstas.org/documentation/manual/mcstas-2.4.1-manual.pdf ) to set up the "grid" configuration using ssh, because we use different operating systems with my colleagues, but we want to use the same computing node. The openssh-server on the computing node was set up and rsa keys were added for passwordless authentication. Now, I am able to log in the computing node without typing the password. A "hosts" file containing the hostname of the computing node was created in $HOME/.mcstas/ #I tried the following command to simulate the 'basic.instr' insrument on the grid: mcrun --grid=4 basic.instr #And I got the following error message: user config does not exist: /home/szakal/.mcstas/2.4.1/mccode_config.json Usage: mcrun.py [-cpnN] Instr [-sndftgahi] params={val|min,max|min,guess,max}... mcrun.py: error: no such option: --grid It seems that mcrun does not recognize the --grid option. Please help me to solve this problem. McStas was installed on my Ubuntu 16.04 system from the .deb packages following the descriptions found on the McStas Homepage. Best regards, Alex Szakal Ph.D. candidate Neutron Spectroscopy Department WIGNER Research Centre for Physics H-1121 Budapest Konkoly Thege M. str. 29-33. Phone: 0036-1-392-2222 ext. 1682 Fax: 0036-1-392-2501 From pkwi at fysik.dtu.dk Wed May 16 10:07:47 2018 From: pkwi at fysik.dtu.dk (=?utf-8?B?UGV0ZXIgS2rDpnIgV2lsbGVuZHJ1cA==?=) Date: Wed, 16 May 2018 08:07:47 +0000 Subject: [mcstas-users] --grid option for mcrun In-Reply-To: References: Message-ID: Dear Alex, On 15 May 2018, at 16:17 , Alex Szak?l > wrote: I tried to install McStas on two machines and I ran into a problem I couldn't solve. The first machine is my desktop machine and the second is a server machine shared with my colleagues which serves as a computing node. I followed the instructions in the manual ( http://www.mcstas.org/documentation/manual/mcstas-2.4.1-manual.pdf ) to set up the "grid" configuration using ssh, because we use different operating systems with my colleagues, but we want to use the same computing node. The openssh-server on the computing node was set up and rsa keys were added for passwordless authentication. Now, I am able to log in the computing node without typing the password. A "hosts" file containing the hostname of the computing node was created in $HOME/.mcstas/ #I tried the following command to simulate the 'basic.instr' insrument on the grid: mcrun --grid=4 basic.instr #And I got the following error message: user config does not exist: /home/szakal/.mcstas/2.4.1/mccode_config.json Usage: mcrun.py [-cpnN] Instr [-sndftgahi] params={val|min,max|min,guess,max}... mcrun.py: error: no such option: --grid It seems that mcrun does not recognize the --grid option. Please help me to solve this problem. McStas was installed on my Ubuntu 16.04 system from the .deb packages following the descriptions found on the McStas Homepage. Unfortunately it seems that you have stumbled upon an inconsistency in the documentation. The --grid option was only ever available for the Perl toolset and predates our MPI parallelisation that most people adopted instead. The mcrun.pl tool (from the mcstas-tools-perl-2.4.1 package) includes the --grid option, but I am not 100% certain that it remains functional. Best and sorry for the inconvenience, Peter Peter Kj?r Willendrup Forskningsingeni?r, Speciakonsulent N?stformand for DTU Fysik LSU DTU Physics [cid:image001.gif at 01CCCAF1.5E6331F0] Technical University of Denmark [cid:image002.gif at 01CCCAF1.5E6331F0] Department of Physics Fysikvej Building 307 DK-2800 Kongens Lyngby Direct +45 2125 4612 Mobil +45 2125 4612 Fax +45 4593 2399 pkwi at fysik.dtu.dk -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: image001.gif Type: image/gif Size: 58 bytes Desc: image001.gif URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: image002.gif Type: image/gif Size: 1055 bytes Desc: image002.gif URL: From pkwi at fysik.dtu.dk Wed May 16 11:36:06 2018 From: pkwi at fysik.dtu.dk (=?utf-8?B?UGV0ZXIgS2rDpnIgV2lsbGVuZHJ1cA==?=) Date: Wed, 16 May 2018 09:36:06 +0000 Subject: [mcstas-users] --grid option for mcrun In-Reply-To: References:

Message-ID: <552C102A-AA2B-4F88-8A01-1DCB5648B71B@fysik.dtu.dk> Hello again, I just did a minimal test on a pair of local Linux systems here: One needs to 1) install the Perl module Proc::Simple, e.g. from CPAN (https://cpan.metacpan.org/authors/id/M/MS/MSCHILLI/Proc-Simple-1.32.tar.gz) to the ?host? machine where the initial mcrun.pl command will be launched from. 2) Launch the simulation e.g. mcrun.pl --grid=2 BNL_H8.instr lambda=2.36 from an ?otherwise empty? folder on the ?host? machine. (Otherwise any file in your current directory will be attempted to transfer via scp to the slave(s) ) - Then the simulations seem to run and are later concatenated using the mcformat utility. Best and hope this helps, Peter Peter Kj?r Willendrup Forskningsingeni?r, Speciakonsulent N?stformand for DTU Fysik LSU DTU Physics [cid:image001.gif at 01CCCAF1.5E6331F0] Technical University of Denmark [cid:image002.gif at 01CCCAF1.5E6331F0] Department of Physics Fysikvej Building 307 DK-2800 Kongens Lyngby Direct +45 2125 4612 Mobil +45 2125 4612 Fax +45 4593 2399 pkwi at fysik.dtu.dk On 16 May 2018, at 10:07 , Peter Kj?r Willendrup > wrote: Dear Alex, On 15 May 2018, at 16:17 , Alex Szak?l > wrote: I tried to install McStas on two machines and I ran into a problem I couldn't solve. The first machine is my desktop machine and the second is a server machine shared with my colleagues which serves as a computing node. I followed the instructions in the manual ( http://www.mcstas.org/documentation/manual/mcstas-2.4.1-manual.pdf ) to set up the "grid" configuration using ssh, because we use different operating systems with my colleagues, but we want to use the same computing node. The openssh-server on the computing node was set up and rsa keys were added for passwordless authentication. Now, I am able to log in the computing node without typing the password. A "hosts" file containing the hostname of the computing node was created in $HOME/.mcstas/ #I tried the following command to simulate the 'basic.instr' insrument on the grid: mcrun --grid=4 basic.instr #And I got the following error message: user config does not exist: /home/szakal/.mcstas/2.4.1/mccode_config.json Usage: mcrun.py [-cpnN] Instr [-sndftgahi] params={val|min,max|min,guess,max}... mcrun.py: error: no such option: --grid It seems that mcrun does not recognize the --grid option. Please help me to solve this problem. McStas was installed on my Ubuntu 16.04 system from the .deb packages following the descriptions found on the McStas Homepage. Unfortunately it seems that you have stumbled upon an inconsistency in the documentation. The --grid option was only ever available for the Perl toolset and predates our MPI parallelisation that most people adopted instead. The mcrun.pl tool (from the mcstas-tools-perl-2.4.1 package) includes the --grid option, but I am not 100% certain that it remains functional. Best and sorry for the inconvenience, Peter Peter Kj?r Willendrup Forskningsingeni?r, Speciakonsulent N?stformand for DTU Fysik LSU DTU Physics Technical University of Denmark Department of Physics Fysikvej Building 307 DK-2800 Kongens Lyngby Direct +45 2125 4612 Mobil +45 2125 4612 Fax +45 4593 2399 pkwi at fysik.dtu.dk _______________________________________________ mcstas-users mailing list mcstas-users at mcstas.org https://mailman2.mcstas.org/mailman/listinfo/mcstas-users -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: image001.gif Type: image/gif Size: 58 bytes Desc: image001.gif URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: image002.gif Type: image/gif Size: 1055 bytes Desc: image002.gif URL: From pkwi at fysik.dtu.dk Thu May 17 15:51:38 2018 From: pkwi at fysik.dtu.dk (=?utf-8?B?UGV0ZXIgS2rDpnIgV2lsbGVuZHJ1cA==?=) Date: Thu, 17 May 2018 13:51:38 +0000 Subject: [mcstas-users] Reflectivity and transmission files of Ge crystal In-Reply-To: <20180517060817.5550.jxmail@kaeri.re.kr> References: <20180517060817.5550.jxmail@kaeri.re.kr> Message-ID: <63C9FDDA-F49E-48DB-9B40-1315668F094E@fysik.dtu.dk> Hello again Saed, I have now had the time to take a closer look at your instrument file - which to first order looks OK, but raises a few of questions: 1) You write in a previous email that " although I get almost exact matching result at monochromator position. ? - which I take to be the number indicated in your instrument file, i.e. "The Real (measured) flux at monochromator is 2.7e8 (n/cm2.s).? - correct? Now, your instrument as it comes has a double definition of wavelength produced from the source, where the ?narrow? one lambda0 = Lambda, dlambda = 0.01*Lambda will take preference over the ?wide? one between Wlmin=0.1 and Wlmax=10. I have now defined an input parameter (Narrow = 0/1) that allows to switch between the ?full range? and ?narrow range? setting. So I assume I should run with the wide interval to reproduce your ?almost exact result?? (Otherwise I only get Before_Mono_I=3.39633e+06) With the wide interval I instead get: Before_Mono_I=2.54145e+08 Using the Monitor_nD feature ?capture? I actually get a little less, namely 2.17419e+08 - this indicates to me that perhaps your source intensity I=1.28e14 should be increased ever so slightly. 2) I think of lattice spacings as material constants, I have therefore defined a GeMode =0 /1 to switch between Ge 331 and 511. The wavelength is then calculated from DM and Theta_M. 3) Your monitor Before_Mono_I overlaps with the Monochromator component, and should therefore apply the restore_neutron=1 flag. (Otherwise only the second half of your Monochromator will be illuminated, due to a propagation/shadowing effect: A monitor propagates to its geometrical plane). - This brings a factor of 2 to all mono settings! 4) You have added a phenomenological size-change of your mono-sample collimator. I would correct this way, but rather adjust e.g. the RV of the monochromator slightly. Optimising with a scan I found that RV=2.6 brings a slightly more focussed beam/smaller footprint. 5) With reference to both mosaicity, it is well known that these vary quite a lot over a batch of (wafer-stacked, deformed) Ge monochromator slabs. Do you have access to measurement data for all / some of the actual mounted crystals? Who was the original manufacturer or the monochromator? 6) I agree with Erik Iverson that 0.3 seems a little low - and it should certainly vary between the two reflections? Are there measurement data available from the actual, mounted mono slabs? 7) For which reflection / Bragg angle do you measure the quoted value of 1.3e6 n/cm.s at the instrument? And what was the used collimator setting? Was a Be filter or equivalent in place or were multiple orders in fact measured simultaneously? Adjusting the reflectivity up by a factor of 2 and taking out your collimator (COLL_MOUNTED=0) brings the measured capture flux at the sample position closer to your experimental value, I get: Ge 331 @ 45 degrees: 8.5e5 with collimator, 1.4e6 without collimator Ge 331 @ 59 degrees: 2.7e5 with collimator, 4.3e5 without collimator Ge 511 @ 45 degrees: 1.0e6 with collimator, 2.0e6 without collimator Ge 511 @ 59 degrees: 3.5e5 with collimator, 5.6e5 without collimator And If I allow multiples (order=0) in the Ge 511 @ 45 degrees setting with collimator I get 1.1e6? Bringing up the mosaicity another 10? also seems to help. The next steps require digging into experimental reports I don?t have access to, that work is for you. :-) Or maybe one could even repeat a couple of the measurements under known conditions? Varying some of the same parameters that I vary above in simulation? Getting ?complete? agreement is hard work, but it can be done. Requires both experimental and modelling-oriented considerations. Best and hope this helps you further in your hunt for discrepancies, Peter Willendrup Peter Kj?r Willendrup Forskningsingeni?r, Speciakonsulent N?stformand for DTU Fysik LSU DTU Physics [cid:1c4f711e-6d4b-43f1-b332-d38856f8af6c at win.dtu.dk] Technical University of Denmark [cid:9c4626c0-9752-4080-8b3a-849e7c3f29cc at win.dtu.dk] Department of Physics Fysikvej Building 307 DK-2800 Kongens Lyngby Direct +45 2125 4612 Mobil +45 2125 4612 Fax +45 4593 2399 pkwi at fysik.dtu.dk On 17 May 2018, at 08:08 , ???? > wrote: Dear Dr. Peter I have sent you the source code of HANARO-HRPD as you requested before, so could you check it please to discover the problem in the difference between real measured flux (n/cm2.s) and the McStas flux at sample position Thank you in advance Best Regards, Saed Almomani Nuclear Engineer, HANARO Research Assistant, Neutron Science Center [http://mail.kaeri.re.kr/skina2/img/kaeri_footer_hybrid.jpg] -----Original Message----- ????(From) : Peter Kj?r Willendrup > ????(To) : ???? > ??(Cc) : mcstas-users at mcstas.org

> ????(Sent) : 2018-05-09 22:56:02 ????(Subject) : Re: [mcstas-users] Reflectivity and transmission files of Ge crystal Dear Saed, On 9 May 2018, at 11:30 , ???? > wrote: Actually I have one question and one inquiry: Q: I'm trying to simulate the HANARO_HRPD by using McStas software. But after I inserted all required components and their parameters as designed/as they are on ground now, I found a kind of difference between the McStas_flux magnitude and the Real_flux magnitude both at sample position in (n/cm2.s) !! and the difference is high enough to say there is something wrong I can't figure it ! {Real_flux is around (1.3e6) n/cm2.s where McStas_flux is (1.9e5) n/cm2.s.} although I get almost exact matching result at monochromator position. It is always easier to comment or correct if there is acces to the instrument file, as well as other necessary data. I would therefor encourage you to send the instrument file, plus descriptive material about your beamline in response to this email. And my concerns also increased when some experts (2 experts to be honest) told me that McStas doesn't show the flux magnitude as calculated or expected !! So is this True ?! and if yes, what is the accepted difference between McStas and Real, i.e. the criteria or error margin to consider? I my experience McStas is reasonably reliable, and to a large extent simulates exactly what one parametrises. This of course means that if the source emission or certain material- or geometrical data are put in with values that are off, the simulation will naturally also be off. :-) A rule of thumb is that with modest effort, one can arrive within 10% of what one would measure. Better agreement than that typically requires lots of more thinking, coding, simulating and benchmarking. But again, without access to what you are trying to simulate and how, it is hard to judge what is going on. We are "flying blind". Inquiry: I tried to get the Reflectivity files of Ge crystal to define a curved Monochromator with four wavelengths (1.54, 1.834, 1.866, 2.224 A), but unfortunately I couldn't find any source that provide a tabulated data of the wavelength and the absolute Ge crystal reflectivity. So is there anyone who could help me in this also? I must admit I am not much of a monochromator-expert, but I would try looking among papers by Freund et. al from the 1970?s and 80?s. Best regards, Peter Willendrup Peter Kj?r Willendrup Forskningsingeni?r, Speciakonsulent N?stformand for DTU Fysik LSU DTU Physics [http://mail.kaeri.re.kr/image/imgmime/kaeri.re.kr//s/saed/f0dcbf0385ee47218d64.gif] Technical University of Denmark [http://mail.kaeri.re.kr/image/imgmime/kaeri.re.kr//s/saed/0d4b357e94184263adb0.gif] Department of Physics Fysikvej Building 307 DK-2800 Kongens Lyngby Direct +45 2125 4612 Mobil +45 2125 4612 Fax +45 4593 2399 pkwi at fysik.dtu.dk -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: image001.gif Type: image/gif Size: 58 bytes Desc: image001.gif URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: image002.gif Type: image/gif Size: 1055 bytes Desc: image002.gif URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: HANARO_TEST.instr Type: application/octet-stream Size: 8659 bytes Desc: HANARO_TEST.instr URL: From farhi at ill.fr Thu May 24 16:34:31 2018 From: farhi at ill.fr (Emmanuel FARHI) Date: Thu, 24 May 2018 16:34:31 +0200 Subject: [mcstas-users] Reminder: MDANSE 2018 school - simulation samples and spectrometers - deadline May 31st Message-ID: <3cc8976e-dcad-c2a0-036a-fb24cef9eeba@ill.fr> MDANSE 2018 in Tenerife - This is a REMINDER - Deadline May 31st One week left to register - no need to pay now. ---------------------------------------------------------------- Dear colleague, The ILL Computing for Science Group and ISIS Molecular Spectroscopy Group cordially invite you to MDANSE 2018 (Molecular Dynamics and Lattice Dynamics to Analyse Neutron Scattering Experiments) school at Puerto de la Cruz, Tenerife, Spain from the 24th to the 28th of September 2018. Following the success of MDANSE 2012 and 2014 at ILL, France, and MDANSE 2016 (https://www.isis.stfc.ac.uk/Pages/MDANSE-2016.aspx) at ISIS, UK, this is the next MDANSE school in this series. This school also relates to previous neutron scattering instrument simulation McStas schools/workshops in 2006-2016 (http://www.essworkshop.org/ ). Scope : Simulation of Inelastic Neutron Scattering using McStas and material dynamics models Where: Puerto de la Cruz, Tenerife, Spain from the 24th to the 28th of September 2018 MDANSE 2018 school intends to train neutron scientists to better design new instruments, but also to make better use of the allocated beam time. It has specialized scope (inelastic scattering, material modelling) and covers many existing or planned neutron scattering instruments. The school will not focus on the data analysis, but rather on all aspects of simulation, from materials to instruments, and present an integrated pipeline. The school is focused on the calculation of materials dynamics, e.g. dynamic structure factor S(q,w), using both DFT and classical MD codes. This calculation will then be forwarded to full virtual experiments of neutron scattering spectrometers in order to produce realistic simulated data, such as inelastic and quasi-elastic neutron scattering intensity. A set of representative spectrometer descriptions will be proposed to attendees, together with the so-called scattering kernels which model the neutron-matter interaction. The expected attendees will be either scientists with a strong computational background and collaborating with experimental groups (in particular neutron scattering users) or experimentalists with some previous knowledge of electronic-structure calculations and/or force-field based simulations. Both will learn how to use existing modern tools to compute the measured signal (including instrument effects) starting from an initial structure, down to the neutron scattering intensity, helping to bridge the gap between experiment and simulation. The school is designed for providing practical training, so the number of participants is limited to 25. In order to select candidates, we ask applicants to state briefly their scientific fields of interest, why they would like to attend the school and previous experience with computer simulations. A single fee of 200 Euro is requested. (This fee includes a full accommodation, teaching materials, smiles and sun). Registration is now open and will be closed on 31st May. More details and link to register will be found here (https://www.isis.stfc.ac.uk/Pages/MDANSE-2018.aspx). We look forward to seeing you in September! Organisers: Emmanuel Farhi, ILL Miguel Gonzalez, ILL Sanghamitra Mukhopadhyay, ISIS Felix Fernandez-Alonso, ISIS Peter Willendrup, DTU Jonathan Taylor, ESS? Thomas Holm-Rod, ESS This school is supported by SINE2020 (Grant 654000-SINE2020- H2020-INFRADEV-2014-2015/H2020-INFRADEV-1-2014-1), ISIS, ILL, ESS and DTU. -- FARHI Emmanuel Groupe DS/CS, ILL4/156, Tel (33) 4 76 20 71 35 ILL, Grenoble