[Wien] Need help
Dear Developers and users, I am a new user of wien2k, I got a problem, I am running SCF calculation for 7 days, but only four cycles was achieved. Where my compound have 34 atoms. My question is this normal? Any response is appreciated. With regards Ahmed Subhi Jbara Physics Department Science College Al-Muthanna University Samawah - Iraq ___ 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] Need help
Hi, Maybe. 34 atoms with WIEN2k is not a cheap calculation. To eventually speed up the calculation, you have to consider two things: 1) Are you not using parameters (e.g., size of basis set, k-mesh, etc.) which are set to values that are more than what you really need? I'm thinking about the k-mesh in particular. 2) The possibility to run your calculation in parallel (with -p). F. Tran On Tue, 29 Apr 2014, Ahmed Subhi wrote: Dear Developers and users, I am a new user of wien2k, I got a problem, I am running SCF calculation for 7 days, but only four cycles was achieved. Where my compound have 34 atoms. My question is this normal? Any response is appreciated. With regards Ahmed Subhi Jbara Physics Department Science College Al-Muthanna University Samawah - Iraq ___ 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] (no subject)
Dear users, I tried to compile WIEN2k_13.1 on ssuse13.1,but the following errors appears: compilation aborted for W2kinit_tmp_.F (code 1) make[1]: *** [W2kinit.o] Error 1 make[1]: Leaving directory `/root/wien2k/SRC_lapw1' make: *** [complex] Error 2 error #5102: Cannot open include file 'mkl_vml.fi For that I try: find /opt/intel -name mkl_vml.fi the result is: /opt/intel/composer_xe_2013.5.192/mkl/include/mkl_vml.fi And: opt/intel/composer_xe_2013.5.192/mkl/include/mkl_vml.fi the result is: bash: /opt/intel/composer_xe_2013.5.192/mkl/include/mkl_vml.fi: Permission denied In addition I give you; my .bashrc file: export PATH=$PATH:/opt/intel/composer_xe_2013.5.192/bin/intel64 export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/composer_xe_2013.5.192/mkl/lib/intel64 export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/composer_xe_2013.5.192/compiler/lib/intel64 export INCLUDE=$INCLUDE:/opt/intel/composer_xe_2013.5.192/mkl/include INTEL_LICENSE_FILE=/opt/intel/licences export INTEL_LICENSE_FILE And the compiler options, BLAS and LAPACK: Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread Preprocessor flags: '-DParallel' R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp –lpthread What should I do? Thank you in advance. Best regards, A.Boukra Institut Charles Gerhardt Université Montpellier 2, 34095 Montpellier,France ___ 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] Fwd: mBJ run stops w/o error message in lapw0
This message was sent using IMP, the Internet Messaging Program. ---BeginMessage--- Dear Colleagues, I am seeking your advice for solving the following problem exemplified on a model of a Cu-ZnO slab (40 ZnO with one Cu(0) on the slab surface): After a successful completion of parallel sp -so -orb, the subsequent mBJ run stops in the lapw0 step within (after completing lapw0_grr with *.output0_grr completed with no error) which is frozen at the stage listed below between asterisks: ** lapw0 -grr -p (12:24:46) starting parallel lapw0 at Tue Apr 29 12:24:46 EDT 2014 .machine0 : processors running lapw0 in single mode 404.681u 60.392s 7:45.39 99.9% 0+0k 0+0io 0pf+0w lapw0 -p(12:32:31) starting parallel lapw0 at Tue Apr 29 12:32:32 EDT 2014 .machine0 : processors running lapw0 in single mode int:rho,tauw,grho,g2rho 2.824350877551655E-002 6.103772359501373E-004 8.304021873750874E-003 -5.082098170048767E-002 tauwrong= -4.495911213141860E-003 int:rho,tauw,grho,g2rho 2.825356952954721E-002 6.095285785363750E-004 8.299724832528738E-003 -5.083964511044604E-002 tauwrong= -4.491001032794553E-003 int:rho,tauw,grho,g2rho 2.706250413726011E-002 1.941298184091310E-003 1.449639819246514E-002 -4.116294968078159E-002 tauwrong= -5.376820894514224E-003 int:rho,tauw,grho,g2rho 2.707222807780667E-002 1.940275366823992E-003 1.449518227059034E-002 -4.118138094334088E-002 tauwrong= -5.374249039619829E-003 int:rho,tauw,grho,g2rho 2.509516009055439E-002 3.708033157499589E-003 1.929286766746054E-002 -2.311418448605970E-002 tauwrong= -9.069682710427986E-004 int:rho,tauw,grho,g2rho 2.510432669330462E-002 3.706885067692818E-003 1.929340340674948E-002 -2.313235104252417E-002 tauwrong= -9.063351511093207E-004 int:rho,tauw,grho,g2rho 8.029845099838655E-004 5.176735132921631E-004 1.289470918481737E-003 1.548234958760512E-003 tauwrong= 4.963361214083710E-004 int:rho,tauw,grho,g2rho 8.026535824516776E-004 5.174160846724353E-004 1.24593717297E-003 1.547070346152785E-003 tauwrong= 4.958243436286073E-004 int:rho,tauw,grho,g2rho 6.726180563432650E-004 4.323545213751433E-004 1.078535039428152E-003 1.083803658602449E-003 tauwrong= 3.060876913841199E-004 int:rho,tauw,grho,g2rho 6.723607160887903E-004 4.321348107839394E-004 1.078054675469817E-003 1.082698790040087E-003 tauwrong= 3.055804491221129E-004 055804491221129E-004 There is no error message - the job just hangs in this state, sometime in the first mBJ scf cycle, but other times in the n-th mBJ scf cycle (e.g. n = 7, or even 21). I have tried to alleviate possible linearization error by adding 1.0 Ry LOs for Cu3d, but with no success. I am using Wien2k-13.1, running the job at the Brookhaven National Lab CFN cluster, where we installed and successfully ran many Wien2k jobs, and can supply additional files for your analysis as needed. Previous successful completion of this job prior to mBJ indicates no problem within the CFN cluster and with our installation parameters. Our use of -orb is based on experience with pure ZnO, but the present problem persists with or without running LDA+U. Any hint/advice/experience would be highly appreciated. Regards, Kamil Klier Lehigh University e-mail k...@lehigh.edu This message was sent using IMP, the Internet Messaging Program. ---End Message--- ___ 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] mBJ run stops w/o error message in lapw0
Hello, In case you don't know, the mBJ potential can not be applied as such to systems with infinite vacuum (e.g., isolated molecule, surfaces), because the average of |grad(rho)|/rho (and therefore the parameter c in mBJ) is infinite in this case. You have to fix the parameter c (to the value of bulk ZnO for instance) to avoid this problem (you can do it by creating manually case.in0abp, see the UG). For your problem, lapw0 is probably hanging in the brj.f subroutine because of Newton method. In the next WIEN2k release, brj.f will be replaced by a new one (attached to this email) without such problem. So, replace brj.f in SRC_lapw0 and recompile to have new executables lapw0 and lapw0_mpi. Also, fix the parameter c. F. Tran On Tue, 29 Apr 2014, Kamil Klier wrote: Dear Colleagues, I am seeking your advice for solving the following problem exemplified on a model of a Cu-ZnO slab (40 ZnO with one Cu(0) on the slab surface): After a successful completion of parallel sp -so -orb, the subsequent mBJ run stops in the lapw0 step within (after completing lapw0_grr with *.output0_grr completed with no error) which is frozen at the stage listed below between asterisks: ** lapw0 -grr -p (12:24:46) starting parallel lapw0 at Tue Apr 29 12:24:46 EDT 2014 .machine0 : processors running lapw0 in single mode 404.681u 60.392s 7:45.39 99.9% 0+0k 0+0io 0pf+0w lapw0 -p(12:32:31) starting parallel lapw0 at Tue Apr 29 12:32:32 EDT 2014 .machine0 : processors running lapw0 in single mode int:rho,tauw,grho,g2rho 2.824350877551655E-002 6.103772359501373E-004 8.304021873750874E-003 -5.082098170048767E-002 tauwrong= -4.495911213141860E-003 int:rho,tauw,grho,g2rho 2.825356952954721E-002 6.095285785363750E-004 8.299724832528738E-003 -5.083964511044604E-002 tauwrong= -4.491001032794553E-003 int:rho,tauw,grho,g2rho 2.706250413726011E-002 1.941298184091310E-003 1.449639819246514E-002 -4.116294968078159E-002 tauwrong= -5.376820894514224E-003 int:rho,tauw,grho,g2rho 2.707222807780667E-002 1.940275366823992E-003 1.449518227059034E-002 -4.118138094334088E-002 tauwrong= -5.374249039619829E-003 int:rho,tauw,grho,g2rho 2.509516009055439E-002 3.708033157499589E-003 1.929286766746054E-002 -2.311418448605970E-002 tauwrong= -9.069682710427986E-004 int:rho,tauw,grho,g2rho 2.510432669330462E-002 3.706885067692818E-003 1.929340340674948E-002 -2.313235104252417E-002 tauwrong= -9.063351511093207E-004 int:rho,tauw,grho,g2rho 8.029845099838655E-004 5.176735132921631E-004 1.289470918481737E-003 1.548234958760512E-003 tauwrong= 4.963361214083710E-004 int:rho,tauw,grho,g2rho 8.026535824516776E-004 5.174160846724353E-004 1.24593717297E-003 1.547070346152785E-003 tauwrong= 4.958243436286073E-004 int:rho,tauw,grho,g2rho 6.726180563432650E-004 4.323545213751433E-004 1.078535039428152E-003 1.083803658602449E-003 tauwrong= 3.060876913841199E-004 int:rho,tauw,grho,g2rho 6.723607160887903E-004 4.321348107839394E-004 1.078054675469817E-003 1.082698790040087E-003 tauwrong= 3.055804491221129E-004 055804491221129E-004 There is no error message - the job just hangs in this state, sometime in the first mBJ scf cycle, but other times in the n-th mBJ scf cycle (e.g. n = 7, or even 21). I have tried to alleviate possible linearization error by adding 1.0 Ry LOs for Cu3d, but with no success. I am using Wien2k-13.1, running the job at the Brookhaven National Lab CFN cluster, where we installed and successfully ran many Wien2k jobs, and can supply additional files for your analysis as needed. Previous successful completion of this job prior to mBJ indicates no problem within the CFN cluster and with our installation parameters. Our use of -orb is based on experience with pure ZnO, but the present problem persists with or without running LDA+U. Any hint/advice/experience would be highly appreciated. Regards, Kamil Klier Lehigh University e-mail k...@lehigh.edu subroutine brj(rho,grho,g2rho,tau,vxbrj,ir) !A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989). !A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006). !E. Proynov, Z. Gan, and J. Kong, Chem. Phys. Lett. 455, 103 (2008). use xcparam implicit real*8(a-h,o-z) real*8 :: a(1:3), b(0:5), c(0:5), d(0:5), e(0:5), yp(0:5) save iint,isphere data iint/0/,isphere/0/ pi = 4d0*atan(1d0) vxbrj = 0d0 if (rho .gt. 1d-18) then tautf = (3d0/10d0)*(3d0*pi**2)**(2d0/3d0)*(2d0*rho)**(5d0/3d0) tauw = 0.125d0*grho*grho*2.d0/rho if (tau.lt.tauw) then tau_falsch=tau tau=tauw endif if (tau.eq.tauw .and.
Re: [Wien] (no subject)
Does the file have read access? [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07711.html] Have you tried adding -I/opt/intel/composer_xe_2013.5.192/mkl/include after $(FOPT) in the Linker Flags? [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02846.html] By the way, are you installing Wien2k as 'root' (/root/wien2k/), su, or sudo? I don't recommend that unless you know very well what you are doing. It is recommend to install it as a 'user' (/home/username/wien2k or other user partition if home does not have enough hard drive space). On 4/29/2014 12:43 PM, abou...@univ-montp2.fr wrote: Dear users, I tried to compile WIEN2k_13.1 on ssuse13.1,but the following errors appears: compilation aborted for W2kinit_tmp_.F (code 1) make[1]: *** [W2kinit.o] Error 1 make[1]: Leaving directory `/root/wien2k/SRC_lapw1' make: *** [complex] Error 2 error #5102: Cannot open include file 'mkl_vml.fi For that I try: find /opt/intel -name mkl_vml.fi the result is: /opt/intel/composer_xe_2013.5.192/mkl/include/mkl_vml.fi And: opt/intel/composer_xe_2013.5.192/mkl/include/mkl_vml.fi the result is: bash: /opt/intel/composer_xe_2013.5.192/mkl/include/mkl_vml.fi: Permission denied In addition I give you; my .bashrc file: export PATH=$PATH:/opt/intel/composer_xe_2013.5.192/bin/intel64 export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/composer_xe_2013.5.192/mkl/lib/intel64 export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/composer_xe_2013.5.192/compiler/lib/intel64 export INCLUDE=$INCLUDE:/opt/intel/composer_xe_2013.5.192/mkl/include INTEL_LICENSE_FILE=/opt/intel/licences export INTEL_LICENSE_FILE And the compiler options, BLAS and LAPACK: Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread Preprocessor flags: '-DParallel' R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp –lpthread What should I do? Thank you in advance. Best regards, A.Boukra Institut Charles Gerhardt Université Montpellier 2, 34095 Montpellier,France ___ 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
