[Wien] Suggestions on min_lapw
Dear Wien2k users, I am trying to do a structure optimization of a supercell with 12 atoms with RMT=2.50. The test.inM is PORT 2.00 0.35 # PORT/NEWT; tolf, Initial Trust Radius 1.0 1.0 0.0 1.0 #Atom1 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom2 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom3 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom4 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom5 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom6 Generated by pairhess I use the command min -j 'run_lapw -I -i 60 -fc 1.0 -p' When I do grep -e:ENE *mini [sghosh at hn1 test]$ grep :ENE *mini :ENE : ** TOTAL ENERGY IN Ry = -288687.38280985 :ENE : ** TOTAL ENERGY IN Ry = -288687.41040108 :ENE : ** TOTAL ENERGY IN Ry = -288687.41943015 :ENE : ** TOTAL ENERGY IN Ry = -288687.42006970 :ENE : ** TOTAL ENERGY IN Ry = -288687.42011457 :ENE : ** TOTAL ENERGY IN Ry = -288687.42012436 :ENE : ** TOTAL ENERGY IN Ry = -288687.42012600 [sghosh at hn1 test]$ grep -e:FGL001 *mini :FGL001: 1.ATOM-2.100400279 8.650799860 0.0 to tal forces :FGL001: 1.ATOM-3.539157150-2.589578575 0.0 to tal forces :FGL001: 1.ATOM-2.975663287-7.408831644 0.0 to tal forces :FGL001: 1.ATOM-2.989519694-7.864759847 0.0 to tal forces :FGL001: 1.ATOM-2.789756501-7.632878250 0.0 to tal forces :FGL001: 1.ATOM-2.884441945-7.466220972 0.0 to tal forces :FGL001: 1.ATOM-2.867121437-7.465560718 0.0 to tal forces [sghosh at hn1 test]$ When I do grep -e:FGL 002 *mini, I get [sghosh at hn1 test]$ grep -e:FGL002 *mini :FGL002: 2.ATOM 7.298862103 1.263431052 0.0 to tal forces :FGL002: 2.ATOM-0.719378435-3.922689218 0.0 to tal forces :FGL002: 2.ATOM-1.617735454-3.306867727 0.0 to tal forces :FGL002: 2.ATOM-0.443405007-2.853702503 0.0 to tal forces :FGL002: 2.ATOM-1.278253496-2.806126748 0.0 to tal forces :FGL002: 2.ATOM-1.547298721-3.142649361 0.0 to tal forces :FGL002: 2.ATOM-1.563464529-3.132732264 0.0 to tal forces [sghosh at hn1 test]$ At the end, I get the following message Summary of lapw2para: icn24 user=538.545wallclock=37914.4 icn25 user=559.584wallclock=37303 3.805u 3.444s 1:29.85 8.0% 0+0k 0+0io 0pf+0w lcore (21:51:57) 0.064u 0.028s 0:00.23 34.7% 0+0k 0+0io 0pf+0w mixer (21:51:57) 0.189u 0.299s 0:00.52 90.3% 0+0k 0+0io 0pf+0w :ENERGY convergence: 0 0 .0015 :CHARGE convergence: 0 0. .0002126 ec cc and fc_conv 1 1 1 stop mini(21:51:58) 0.037u 0.011s 0:00.05 80.0% 0+0k 0+0io 0pf+0w :WARNING: Step size reduced due to overlapping spheres -- check RMT * stop error Can anybody suggest what the problem is and how it can be sorted out? Thanks and regards Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120518/e21a9587/attachment-0001.htm
[Wien] problem in wien2k11 installation
/intel64/libmkl_blacs_intelmpi_ilp64.a /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_core.a /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_core.so /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_sequential.a /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_intel_ilp64.so /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_pgi_thread.a /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_scalapack_ilp64.a /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_def.so /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_vml_avx.so /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blas95_lp64.a /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_lapack95_ilp64.a /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_openmpi_ilp64.a /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_intel_ilp64.a /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_intel_sp2dp.so /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blas95_ilp64.a /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_gf_lp64.so /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_p4n.so /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_cdft_core.a /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_sequential.so /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_intel_lp64.so /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_sgimpt_lp64.a /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_mc3.so /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_vml_def.so /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_gf_ilp64.a /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.so /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_sgimpt_ilp64.a On the next screen you must choose suitable mkl and lapack libraries Hit Enter to continue Please help me Jameson Maibam Assam University Silchar ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120518/498258d7/attachment.htm
[Wien] Suggestions on min_lapw
:WARNING: Step size reduced due to overlapping spheres -- check RMT ?stop error Can anybody suggest what the problem is and how it can be sorted out? What could be the problem ? And how could you solve it ?? Please guess it. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] error in lapw2
Hello Thank you for your response But iso want to khnow what means TEMP?? , i searched in wien's guide but i don't found its signification To solve my problem , i try to replace TETRA by TEMP in in2c.file (mentioned below) .This's right??? and this is what you want to say ?? can you help me please and thanks in advance TOT (TOT,FOR,QTL,EFG,FERMI) -15.0 102.0 0.50 0.05EMIN, NE, ESEPERMIN, ESEPER0 TEMP0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 4 0 4 4 6 0 6 4 -3 2 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6 12.00 GMAX NOFILEFILE/NOFILE write recprlist -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120518/f4cdd629/attachment.htm
[Wien] Wienncm
Dear Prof. Peter Blaha, The current format of .machines file I am using is the following : 4:compute-3-2 4:compute-3-2 What is the correct format that I should use? Regards, Hena From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Friday, May 18, 2012 3:23 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Wienncm I already told you, you need to change your .machines file. The syntax: 1:host:4 is not supported since it applies to a mpi-parallelization, but you can only do k-parallelization. Am 17.05.2012 19:22, schrieb Hena Das: Hi Lyudmila Dobysheva, lapw1 has created some of the files, such as .processes, .machine1, .machine2, lapw*.def, lapw1.error, script. However .machine1 and .machine2 files are empty, which is supposed to be not the case. I have not received any messages in /var/mail/my_account regarding the Wienncm job. Waiting for your next suggestion. Thank you, Hena From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Hi [lyuka17 at mail.ru] Sent: Wednesday, May 16, 2012 11:11 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Wienncm On 11.05.2012 22:12, Hena Das wrote: (2) In lapw1.error: ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Fri May 11 11:51:59 EDT 2012 On 14.05.2012 20:19, Hena Das wrote: I tried to do without -p option, i.e serial run, it works perfect. I think the problem is in parallel run On 15.05.2012 19:58, Hena Das wrote: 2. Look in output1 and all other files that should be written by lapw1 of ncm. The program completed law0 and made the corresponding output files. However, output1 files had not been created, it might indicates lapw1 crashed at the beginning. As far as I understood lapw1 does not create any file, lapw1.error also, is it correct? Try to find the diagnostic, for example in my computer, a program sends a copy of diagnostic to the file /var/mail/my_account. Look in your system the file /var/mail/your_account maybe there is a letter from computer. I suspect that somewhere is a diagnostic like error while loading shared libraries Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.pti.udm.ru lyuka17 at mail.ru Skype: lyuka17, lyuka18 http://fti.udm.ru/content/view/25/103/lang,english/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
