Re: [Wien] Problem in scf launching !!
Thank you for your answer, but the errors file is empty!! Brahim AbraimeDoctorant à MAScIR (Moroccan foundation for Advanced Science Innovation and Research)Doctorant au Laboratoire de Magnétisme et Physique des Hautes Energies (LMPHE)Faculté des Sciences RabatUniversité Mohamed 5 From: b.abra...@hotmail.com To: wien@zeus.theochem.tuwien.ac.at Subject: RE: [Wien] Problem in scf launching !! Date: Mon, 16 Nov 2015 15:34:41 + Thank you for your answer, but the errors file is empty!! Brahim AbraimeDoctorant à MAScIR (Moroccan foundation for Advanced Science Innovation and Research)Doctorant au Laboratoire de Magnétisme et Physique des Hautes Energies (LMPHE)Faculté des Sciences RabatUniversité Mohamed 5 > Date: Mon, 16 Nov 2015 17:15:50 +0400 > From: lyuk...@mail.ru > To: wien@zeus.theochem.tuwien.ac.at > Subject: Re: [Wien] Problem in scf launching !! > > 16.11.2015 14:25, Brahim Abraime wrote: > > *running dstart in single mode > > forrtl: severe (24): end-of-file during read, unit 81, file > > /home/user/WIEN2k/hexa.rsp* > > *0.0u 0.0s 0:00.05 40.0% 0+0k 0+40io 0pf+0w > > error: command /home/user/wien2k/dstartpara dstart.def failed > > n stop error n* > > Files case.rsp, case.rspup, and case.rspdn should be prepared at a > previous stage of initialization by program lstart. > > Try and find what had gone wrong. Look through error files. > > Best wishes >Lyudmila Dobysheva > -- > Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. > 426001 Izhevsk, ul.Kirova 132 > RUSSIA > -- > Tel.:7(3412) 432045(office), 722529(Fax) > E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) > lyuk...@gmail.com (home) > Skype: lyuka17 (home), lyuka18 (office) > http://ftiudm.ru/content/view/25/103/lang,english/ > -- > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Problem in scf launching !!
Dear developpers and users, We are trying to run a self consistency calculation of a material with hexagonal structure, but we obtain this error: running dstart in single mode forrtl: severe (24): end-of-file during read, unit 81, file /home/user/WIEN2k/hexa.rsp 0.0u 0.0s 0:00.05 40.0% 0+0k 0+40io 0pf+0w error: command /home/user/wien2k/dstartpara dstart.def failed n stop error n Could you help me please Best regards. Brahim AbraimeDoctorant à MAScIR (Moroccan foundation for Advanced Science Innovation and Research)Doctorant au Laboratoire de Magnétisme et Physique des Hautes Energies (LMPHE)Faculté des Sciences RabatUniversité Mohamed 5 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Spin Orbit calculation
I use parallel calculation When I choose spin orbit in the self consistent calculation it does not work,but spin polarized calculation work without any problem With spin orbit,it says: error in parallel LAPWSO And this is the dayfile: * stop error* *error: command /export/users/softmgr/wien2k_13/lapwsopara -up lapwso.def failed* *0.2u 0.1s 0:06.59 5.7% 0+0k 1328+1048io 16pf+0w* *** LAPWSO crashed!* * lapwso -up -p (14:59:40) running LAPWSO in parallel mode* *0.8u 0.4s 12:20.35 0.1% 0+0k 80+1368io 2pf+0w* * ubuntu3 k=12 user=646.573 wallclock=657.44* * ubuntu2 k=12 user=625.837 wallclock=1469.3* * ubuntu1 k=12 user=650.56 wallclock=661.94* * Summary of lapw1para:* * ubuntu3(6) 320.568u 2.421s 5:25.58 99.2% 0+0k 16+247880io 0pf+0w* * ubuntu3(6) 326.005u 2.438s 5:31.86 98.9% 0+0k 7520+248400io 0pf+0w* * ubuntu2(6) 312.346u 3.215s 12:11.90 43.1% 0+0k 16+249160io 0pf+0w* * ubuntu2(6) 313.491u 4.339s 12:17.40 43.1% 0+0k 1840+278960io 9pf+0w* * ubuntu1(6) 322.960u 3.014s 5:27.96 99.3% 0+0k 16+248584io 0pf+0w* * ubuntu1(6) 327.600u 1.931s 5:33.98 98.6% 0+0k 7520+255768io 0pf+0w* *6 number_of_parallel_jobs* *running LAPW1 in parallel mode (using .machines.help)* *- starting parallel LAPW1 jobs at Ø® ينا 22 14:47:20 WET 2015* * lapw1 -dn -p (14:47:20) starting parallel lapw1 at Ø® ينا 22 14:47:20 WET 2015* *0.8u 0.4s 11:47.38 0.1% 0+0k 632+1384io 8pf+0w* * ubuntu3 k=12 user=634.516 wallclock=648.84* * ubuntu2 k=12 user=614.464 wallclock=1405.39* * ubuntu1 k=12 user=640.877 wallclock=654.28* * Summary of lapw1para:* * ubuntu3(6) 314.829u 2.519s 5:20.78 98.9% 0+0k 1864+249856io 0pf+0w* * ubuntu3(6) 319.687u 2.459s 5:28.06 98.1% 0+0k 5696+250448io 0pf+0w* * ubuntu2(6) 307.444u 3.537s 11:44.61 44.1% 0+0k 3168+252984io 20pf+0w* * ubuntu2(6) 307.020u 3.027s 11:40.78 44.2% 0+0k 2808+256136io 16pf+0w* * ubuntu1(6) 317.757u 3.124s 5:25.38 98.6% 0+0k 1864+250688io 0pf+0w* * ubuntu1(6) 323.120u 1.893s 5:28.90 98.8% 0+0k 5696+257752io 0pf+0w* *6 number_of_parallel_jobs* *running LAPW1 in parallel mode (using .machines)* *- starting parallel LAPW1 jobs at Ø® ينا 22 14:35:32 WET 2015* * lapw1 -up -p (14:35:32) starting parallel lapw1 at Ø® ينا 22 14:35:32 WET 2015* *15.0u 0.2s 0:30.39 50.0% 0+0k 592+15552io 7pf+0w* *running lapw0 in single mode* * .machine0 : processors* * lapw0 -p (14:35:02) starting parallel lapw0 at Ø® ينا 22 14:35:02 WET 2015* *cycle 1 (Ø® ينا 22 14:35:02 WET 2015) (400/99 to go)* *start (Ø® ينا 22 14:35:02 WET 2015) with lapw0 (400/99 to go)* *using WIEN2k_13.1 (Release 17/6/2013) in /export/users/softmgr/wien2k_13* *on ubuntu2 with PID 26312* *Calculating HoMn2O5-unitcell in /export/users/user1/WIEN2k/tamerd/HoMn2O5-spinorbit/HoMn2O5-unitcell* 2015-01-22 13:09 GMT+00:00 Lyudmila Dobysheva lyuk...@mail.ru: On 22.01.2015 15:24, Brahim ABRAIME wrote: I would like to know how to do parallel execution with spin orbit calculation because it does not work for me You are to describe in details how it does not work. Without information nobody can help. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 218988(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/ wien@zeus.theochem.tuwien.ac.at/index.html -- *Cordialement*** *B.ABRAIME* *PhD au laboratoire de magnétisme et physique des hautes énergies* *LMPHE* *Faculté des sciences Rabat* *Université Mohamed V* *GSM: (+212) 6 72 48 67 77*** ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Electrical properties
Dear developpers and users Is there any way to calculate the electrical properties with Wien2K package Thank You -- *Cordialement*** *B.ABRAIME* *Master Physique Informatique* *LMPHE* *Faculté des sciences Rabat-Agdal* *Université Mohamed V-Agdal*** ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Electrical properties
Thank You very much 2014-12-11 16:36 GMT+00:00 mourad boujnah boujnah.mou...@gmail.com: Dear Barhim, You can use the Boltztrap code to calculate the electrical properties. you find attached the link of the code http://www.icams.de/content/departments/ams/madsen/ams_madsen.html best wishes 2014-12-11 16:14 GMT+00:00 Brahim ABRAIME b.abra...@gmail.com: Dear developpers and users Is there any way to calculate the electrical properties with Wien2K package Thank You -- *Cordialement*** *B.ABRAIME* *Master Physique Informatique* *LMPHE* *Faculté des sciences Rabat-Agdal* *Université Mohamed V-Agdal*** ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: *+212 **677316706* Email: *boujnah.mou...@gmail.com boujnah.mou...@gmail.com**Research is to see what everybody else has seen, and to think what nobody else has thought* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- *Cordialement*** *B.ABRAIME* *Master Physique Informatique* *LMPHE* *Faculté des sciences Rabat-Agdal* *Université Mohamed V-Agdal*** ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Parallel compilation installation
The memory RAM in use of the machines does not decrease when we kill the processes of Wien2k on the CPU Ans suggestions please ? Le 17 juin 2014 22:10, Gavin Abo gs...@crimson.ua.edu a écrit : what about the environment in which we must mention the list of machines that will run parallel computing? If you are using a single PC, you should be able to use edit .machines in the menu of w2web. See section 5.5.4 The .machines file in the Wien2k 13.1 usersguide [http://www.wien2k.at/reg_user/textbooks/usersguide.pdf], which describes the content of the .machines file. I also find the University of Texas slides at the following link useful: https://www.xsede.org/documents/10157/305826/ecss_hliu_051012.pdf If you are using a cluster, you should talk to your system administer(s), because they should know everything about your cluster system and should be able to help you create the best configuration for your system (something we know nothing about it). There is a webpage in FAQ on the Wien2k website that can help with that: http://www.wien2k.at/reg_user/faq/pbs.html I also want to know the parameters for multi threading I think there was some previous discussion on threading. Search the mail archive at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/ For example, try searching with the keyword: OMP_NUM_THREADS ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Parallel compilation installation
Dear Wien users, Could you help me on the parallel installation of Wien on station but in condition of the use of the full power of the station Thank you -- *Cordialement*** *B.ABRAIME* *Master Physique Informatique* *LMPHE* *Faculté des sciences Rabat-Agdal* *Université Mohamed V-Agdal*** ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error
I think that this error has no effect on your calculation,that's what they told me before 2014-06-03 11:57 GMT+00:00 hüsnü kara husnukar...@gmail.com: Dear Wien2k Users, After this command: runsp_lapw -ec 0.1 -cc 0.1 -NI -i 50 I get hup: Command not found. error. Please, can you help me? -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- *Cordialement*** *B.ABRAIME* *Master Physique Informatique* *LMPHE* *Faculté des sciences Rabat-Agdal* *Université Mohamed V-Agdal*** ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] About structure on xcrysden
*Dears users and developers,* *Is it normal that there is no bonds between atoms on the lattice structure viewed with XCRYSDEN??* *Thank you* -- *Cordialement*** *B.ABRAIME* *Master Physique Informatique* *LMPHE* *Faculté des sciences Rabat-Agdal* *Université Mohamed V-Agdal*** ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] About structure on xcrysden
So,nothing to worry about,it is normal and no problem with my work? 2014-05-30 23:09 GMT+01:00 Oleg Rubel oru...@lakeheadu.ca: Sometimes it happens. In xcrysden go to Modify Atomic radius There it is possible to set the chemical connectivity factor for individual atoms. Oleg On May 30, 2014 5:25 PM, Brahim ABRAIME b.abra...@gmail.com wrote: *Dears users and developers,* *Is it normal that there is no bonds between atoms on the lattice structure viewed with XCRYSDEN?? * *Thank you* -- *Cordialement** * *B.ABRAIME* *Master Physique Informatique * *LMPHE* *Faculté des sciences Rabat-Agdal * *Université Mohamed V-Agdal*** ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- *Cordialement*** *B.ABRAIME* *Master Physique Informatique* *LMPHE* *Faculté des sciences Rabat-Agdal* *Université Mohamed V-Agdal*** ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] System Error
Dear users I need help for this problem: System Error *Can't read file //home/abraime/WIEN2k/Test/Test.outputd. * -- *Cordialement* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Wien2k installation
Dear Users, I am a new user and i want to know the right steps to install wien2k correctly with intel fortran and xcrysden on UBUNTU I will be very thankful if you help me -- *Cordialement* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
