[Wien] compilation erroe during installation
Dear wien2k developer I am installing wien2k in ubuntu 11.0 operating system. I chose ifort and cc compiler. I have given also installed mpich-3.0.3 and fftw 2.1.5 in the system. I have compiled all the program and check the error message in compile.msg for each program. I have found error in 12 SRC_* programe and other programe are successfully installed. For example I giving one error file given below in the SRC_lapwo programme... please help me. ifort -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c ykav.f ykav.f(26): (col. 10) remark: LOOP WAS VECTORIZED. ifort -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c ylm.f cc -c W2kutils.c ifort -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c W2kinit.F ifort -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c vx_screened.f ifort -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c lyp.f ifort -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c vwn5.f vwn5.f(15): (col. 7) remark: BLOCK WAS VECTORIZED. vwn5.f(19): (col. 7) remark: BLOCK WAS VECTORIZED. vwn5.f(23): (col. 7) remark: BLOCK WAS VECTORIZED. ifort -o lapw0 cputim.o modules.o fftpack_helpers.o fft_modules.o reallocate.o ainv.o am05_xscss.o b88.o blyp.o brj.o charg2.o charg3.o charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o cub_xc_back.o corlsd.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o dylm.o efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o exch.o exch17.o fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o gbass.o gcor.o gea.o geaex.o getff1.o getfft.o gpoint.o gpointm.o grans.o gtfnam.o hcth.o htbs.o ifflim.o kcis.o lapw0.o latgen.o multfc.o multsu.o outerr.o pbea.o pbem.o pbe1.o pbe2.o pbesol.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o readstruct.o rean0.o rean1.o rean3.o rean4.o rhopw.o rotate.o rotdef.o rpbe.o setff0.o setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o sevali.o sevalin.o sicpbe.o sicpbe_revtpss.o sicpbe_tpss.o sogga.o sphbes.o spline.o srolyl.o stern.o sumfac.o suml.o SymmRot.o th1.o th2.o vpw91.o vresp.o vs98.o vxc15.o vxc16.o vxc17.o vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o wc05.o workf1.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o W2kutils.o W2kinit.o vx_screened.o lyp.o vwn5.o -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -L/opt/intel/11.0/074/mkl/lib/em64t -pthread -i-static -lmkl_lapack -lmkl -lguide W2kinit.o: In function `w2kinit_': W2kinit.F:(.text+0x133): undefined reference to `vmlsetmode_' make[1]: *** [lapw0] Error 1 make[1]: Leaving directory `/home/naushad/attem_install/SRC_lapw0' make: *** [seq] Error 2 make: *** No rule to make target `complex'. Stop. if [ -f .sequential ]; then \ rm -f .sequential modules.o fft_modules.o reallocate.o energy.o getff1.o getfft.o gtfnam.o lapw0.o rean0.o rean3.o rean4.o setff1.o setff2.o setfft.o xcpot1.o xcpot3.o eramps.o W2kinit.o *.mod; \ fi touch .parallel make PARALLEL='-DParallel' lapw0_mpi \ FORT=mpif90 FFLAGS=' -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -DFFTW3 '-DParallel'' make[1]: Entering directory `/home/naushad/attem_install/SRC_lapw0' mpif90 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -DFFTW3 -DParallel -c modules.F gfortran: error: unrecognized option ‘-prec_div’ gfortran: error: unrecognized option ‘-pc80’ gfortran: error: unrecognized option ‘-pad’ gfortran: error: unrecognized option ‘-align’ gfortran: error: unrecognized option ‘-traceback’ make[1]: *** [modules.o] Error 1 make[1]: Leaving directory `/home/naushad/attem_install/SRC_lapw0' make: *** [para] Error 2 ___ 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] Fwd: How to force a particular charge state
Hello Negi, did yu read (and understand) the response of Peter Blaha in this mailing list to your questions? - dateMo 07:20 Thanks for your reply reg. Co+3 substitution in ZnO. But still I have some additional queries as following. 1) By removing an electron from case.in2c, how do I ensure that the electron removed is from the Co atom (and not from Zn). Do the scf-cycle and check (partial DOS), where the Zn states and the Co states are. 2) If there are more than one Co atom in the cell, how do I tag the Co+3 atom and differenciate it from the rest of Co+2 atoms? Again, first check what comes out. For a localized 3d TM impurity in an oxide you will need anyway GGA+U calculations. With GGA+U you can force certain states by constraining a particular density-matrix (case.dmatup/dn), x orb -up/dn, runsp -orbc In any case: I guess Co3+ in ZnO will only be generated if you have O-vacancies On Wed, 17 Apr 2013 10:05:04 +0530 (IST), devendran...@jncasr.ac.in wrote: Dear wien2k users, I am studying Co+2 and Co+3 substitution in ZnO. In this context with xavier reply i have some additional queries as following. (1)By removing an electron from case.in2c, how do I ensure that the electron removed is from the Co atom (and not from Zn). 2) If there are more than one Co atom in the cell then how do i ensure that which Co atom is going to be Co+3. Thanks, Negi - Forwarded Message - From: Rocquefelte xavier.rocquefe...@cnrs-imn.fr To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Saturday, March 2, 2013 3:07:08 PM Subject: Re: [Wien] How to force a particular charge state You should first check where are the Co(d) states in the DOS. If the Co(d) states are at the Fermi level, you simply have to do the following: 1. Remove one electron in the case.in2(c) file (line 2 / column 2) 2. Add a background charge -1 in the mixer in order to have charge neutrality (line 1 / column 2) -- top of file: case.inm MSEC3 -1.d0 YES (PRATT/MSEC1/3/MSR1/a bg charge (+1 for additional e), NORM 0.2 MIXING GREED 1.0 1.0 Not used, retained for compatibility only 999 8 nbroyd nuse --- bottom of file After the scf calculation, check the DOS and partial charges to insure that you have stabilized the Co(3+) charged state. Best Regards Xavier Le 3/2/2013 8:45 AM, dil...@jncasr.ac.in a écrit : Hello users, In Wien2k I want to study Co doped ZnO and I want to force the Co atom to be in the Co3+ charged state instead of Co2+ and run the scf. How will I do that? -Thanks Dileep Krishnan c/O Dr. Ranjan Datta, ICMS, JNCASR, Jakkur, Bangalore. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ 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 -- Dr. Martin Pieper Karl-Franzens University Experimentalphysik Universitätsplatz 5 A-8010 Graz Austria Tel. +43-316-380-8564 ___ 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] compilation erroe during installation
Looks like you are using Wien2k 12.1. Sequential Build a) I see no -DFFTW2 in your compiler options and -lfftw in your R_LIB for fftw 2.1.5. So I assume you have used the patches to vresp.F and fft_modules.F for the fftpack [http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html]. b) Your sequential settings seem to be okay assuming you are using ifort and mkl 11.0.074 [http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-February/012160.html]. Regarding undefined reference to `vmlsetmode_', I don't know why you are getting this error. My guess is it might be an environmental setting problem with a missing path for the mkl include directory containing mkl_vml.fi [http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05385.html]. MPI Parallel Build c) As Prof. Blaha has said previously on the mailing list: Once you installed and can run the sequential version, you can go on with the mpi-version. But note: it makes sense only if you have a larger cluster with infiniband network, or a super-server with shared memory and at least 8 cores). We have a k-point parallel version, which does not need mpi, but is perfect for a small cluster with a common NFS filesystem. If you have the necessary hardware described in c): d) You should be using -DFFTW2, not -DFFTW3, in FPOPT and the path and library in RP_LIBS for fftw 2.1.5. e) For fftw 2.1.5, I assume you have applied the additional fix to fft_modules.F [http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-December/018007.html]. f) Regarding gfortran: error: unrecognized option, you need to recompile mpich-3.0.3 with ifort instead of gfortran. On 4/17/2013 12:19 AM, wasim raja Mondal wrote: Dear wien2k developer I am installing wien2k in ubuntu 11.0 operating system. I chose ifort and cc compiler. I have given also installed mpich-3.0.3 and fftw 2.1.5 in the system. I have compiled all the program and check the error message in compile.msg for each program. I have found error in 12 SRC_* programe and other programe are successfully installed. For example I giving one error file given below in the SRC_lapwo programme... please help me. ifort -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c ykav.f ... ifort -o lapw0 cputim.o modules.o fftpack_helpers.o fft_modules.o reallocate.o ainv.o am05_xscss.o b88.o blyp.o brj.o charg2.o charg3.o charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o cub_xc_back.o corlsd.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o dylm.o efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o exch.o exch17.o fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o gbass.o gcor.o gea.o geaex.o getff1.o getfft.o gpoint.o gpointm.o grans.o gtfnam.o hcth.o htbs.o ifflim.o kcis.o lapw0.o latgen.o multfc.o multsu.o outerr.o pbea.o pbem.o pbe1.o pbe2.o pbesol.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o readstruct.o rean0.o rean1.o rean3.o rean4.o rhopw.o rotate.o rotdef.o rpbe.o setff0.o setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o sevali.o sevalin.o sicpbe.o sicpbe_revtpss.o sicpbe_tpss.o sogga.o sphbes.o spline.o srolyl.o stern.o sumfac.o suml.o SymmRot.o th1.o th2.o vpw91.o vresp.o vs98.o vxc15.o vxc16.o vxc17.o vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o wc05.o workf1.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o W2kutils.o W2kinit.o vx_screened.o lyp.o vwn5.o -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -L/opt/intel/11.0/074/mkl/lib/em64t -pthread -i-static -lmkl_lapack -lmkl -lguide W2kinit.o: In function `w2kinit_': W2kinit.F:(.text+0x133): undefined reference to `vmlsetmode_' make[1]: *** [lapw0] Error 1 make[1]: Leaving directory `/home/naushad/attem_install/SRC_lapw0' make: *** [seq] Error 2 make: *** No rule to make target `complex'. Stop. if [ -f .sequential ]; then \ rm -f .sequential modules.o fft_modules.o reallocate.o energy.o getff1.o getfft.o gtfnam.o lapw0.o rean0.o rean3.o rean4.o setff1.o setff2.o setfft.o xcpot1.o xcpot3.o eramps.o W2kinit.o *.mod; \ fi touch .parallel make PARALLEL='-DParallel' lapw0_mpi \ FORT=mpif90 FFLAGS=' -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -DFFTW3 '-DParallel'' make[1]: Entering directory `/home/naushad/attem_install/SRC_lapw0' mpif90 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -DFFTW3 -DParallel -c modules.F gfortran: error: unrecognized option '-prec_div' gfortran: error: unrecognized option '-pc80' gfortran: error: unrecognized option '-pad' gfortran: error: unrecognized option '-align' gfortran: error: unrecognized option '-traceback' make[1]: *** [modules.o] Error 1 make[1]: Leaving directory `/home/naushad/attem_install/SRC_lapw0' make: *** [para] Error 2 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST
Re: [Wien] Charge distance
N.B., As a relevant potential source of confusion, the DIFFERENCE CHARGE**2 in case.scfm is in fact a typo -- those lines are correctly the RMS charge difference. This will be corrected in a future release. On Mon, Apr 15, 2013 at 1:24 PM, Laurence Marks l-ma...@northwestern.eduwrote: The units are electrons/atom where multiplicity of sites is taken into account (and it is only within the muffin tins and for L=0). I will guess that -cc was probably used for charge convergence, although since the variables are charge density your second one makes more sense to me. Unless you had to use a very small value (e.g. for phonons) or had issues for some reason with bad convergence I would not worry too much; saying used the standard convergence criteria for the charge density as -cc 0.0001 would be fine for me if I was on your committee. On Mon, Apr 15, 2013 at 1:01 PM, Francisco Garcia garcia.ff@gmail.com wrote: Dear Prof. Marks, Thank you for your reply. I guess the question I should have asked is: how is the charge convergence criteria (-cc XXX) determined? To be more technical, does -cc implies charge convergence or charge density convergence? Is the unit electrons, electrons/Bohr**3, Bohr**-3. This is not quite explicit in the user guide. I just want to be precise with the way I present it in my dissertation. Thank you. -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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] compilation erroe during installation
Dear Gavin Thanks for your reply. I am giving the details of the Makefile of the SRC_lapw file. SUFFIXES:.F .SUFFIXES:.F90 SHELL = /bin/sh FC = ifort MPF = mpif90 CC = cc FOPT = -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback FPOPT = $(FOPT) -DFFTW2 DParallel = '-DParallel' FGEN = $(PARALLEL) LDFLAGS = $(FOPT) -L/opt/intel/11.0/074/mkl/lib/em64t -pthread -i-static R_LIBS = -lmkl_lapack -lmkl -lguide RP_LIBS = -lmkl_scalapack -lmkl_blacs_lp64 -L/opt/fftw-2.1.5/fftw-install/lib -lfftw2.1.5_mpi -lftw2.1.5 $(R_LIBS) S_EXECNAME = lapw0 P_EXECNAME = lapw0_mpi WIth this when I am compiling SRC_lapw i am facing the same error. But with no gfortran error W2kinit.o: In function `w2kinit_': W2kinit.F:(.text+0x133): undefined reference to `vmlsetmode_' make[1]: *** [lapw0] Error 1 make[1]: Leaving directory `/home/naushad/attem_install/SRC_lapw0' make: *** [seq] Error 2 As it was suggested in the previous mail, my mkl_vml.f file is given below /opt/intel/Compiler/11.0/074/mkl/include/mkl_vml.fi Please give me some suggestion. Regards wasim On Wed, Apr 17, 2013 at 8:39 PM, Gavin Abo gs...@crimson.ua.edu wrote: Looks like you are using Wien2k 12.1. Sequential Build a) I see no -DFFTW2 in your compiler options and -lfftw in your R_LIB for fftw 2.1.5. So I assume you have used the patches to vresp.F and fft_modules.F for the fftpack [ http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html ]. b) Your sequential settings seem to be okay assuming you are using ifort and mkl 11.0.074 [ http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-February/012160.html]. Regarding undefined reference to `vmlsetmode_', I don't know why you are getting this error. My guess is it might be an environmental setting problem with a missing path for the mkl include directory containing mkl_vml.fi [ http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05385.html ]. MPI Parallel Build c) As Prof. Blaha has said previously on the mailing list: Once you installed and can run the sequential version, you can go on with the mpi-version. But note: it makes sense only if you have a larger cluster with infiniband network, or a super-server with shared memory and at least 8 cores). We have a k-point parallel version, which does not need mpi, but is perfect for a small cluster with a common NFS filesystem. If you have the necessary hardware described in c): d) You should be using -DFFTW2, not -DFFTW3, in FPOPT and the path and library in RP_LIBS for fftw 2.1.5. e) For fftw 2.1.5, I assume you have applied the additional fix to fft_modules.F [ http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-December/018007.html ]. f) Regarding gfortran: error: unrecognized option, you need to recompile mpich-3.0.3 with ifort instead of gfortran. On 4/17/2013 12:19 AM, wasim raja Mondal wrote: Dear wien2k developer I am installing wien2k in ubuntu 11.0 operating system. I chose ifort and cc compiler. I have given also installed mpich-3.0.3 and fftw 2.1.5 in the system. I have compiled all the program and check the error message in compile.msg for each program. I have found error in 12 SRC_* programe and other programe are successfully installed. For example I giving one error file given below in the SRC_lapwo programme... please help me. ifort -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c ykav.f ... ifort -o lapw0 cputim.o modules.o fftpack_helpers.o fft_modules.o reallocate.o ainv.o am05_xscss.o b88.o blyp.o brj.o charg2.o charg3.o charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o cub_xc_back.o corlsd.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o dylm.o efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o exch.o exch17.o fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o gbass.o gcor.o gea.o geaex.o getff1.o getfft.o gpoint.o gpointm.o grans.o gtfnam.o hcth.o htbs.o ifflim.o kcis.o lapw0.o latgen.o multfc.o multsu.o outerr.o pbea.o pbem.o pbe1.o pbe2.o pbesol.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o readstruct.o rean0.o rean1.o rean3.o rean4.o rhopw.o rotate.o rotdef.o rpbe.o setff0.o setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o sevali.o sevalin.o sicpbe.o sicpbe_revtpss.o sicpbe_tpss.o sogga.o sphbes.o spline.o srolyl.o stern.o sumfac.o suml.o SymmRot.o th1.o th2.o vpw91.o vresp.o vs98.o vxc15.o vxc16.o vxc17.o vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o wc05.o workf1.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o W2kutils.o W2kinit.o vx_screened.o lyp.o vwn5.o -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -L/opt/intel/11.0/074/mkl/lib/em64t -pthread -i-static -lmkl_lapack -lmkl -lguide W2kinit.o: In function `w2kinit_': W2kinit.F:(.text+0x133): undefined reference to `vmlsetmode_' make[1]: *** [lapw0] Error 1 make[1]: Leaving directory `/home/naushad/attem_install/SRC_lapw0' make: *** [seq] Error 2 make: *** No
Re: [Wien] Multicore on i7 iMac
Dear Prof. Blaha and WIEN2k experts, I have 4 physical cores (Intel(R) Core(TM) i7-3770 CPU @ 3.40GHz). It seems that on my compilation using HT and filling up all 8 threads makes some particular calculation just a bit faster compared to the settings you have suggested, but with HT CPU gets more hot (fan is on more often), so it makes no sense. I will use the settings you have recommended. I have now an error for the slab with spin-polarized but without spin orbit (see below part of STDOUT file). I tried to look at old emails from this group, but could not quickly find a solution. Same slab has converged before in a non-parallel mode with spin-polarized and with spin-orbit. I use cutoff 8 Ry and: K-VECTORS FROM UNIT:4 -11.0 5.5 933 emin/emax/nband in case.in1c. Regards, Lukasz ... CORE END CORE END MIXER END in cycle 22ETEST: .381681805000 CTEST: 1.9705727 LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weighs written LAPW2 END LAPW2 END SUMPARA END LAPW2 - FERMI; weighs written LAPW2 END LAPW2 END SUMPARA END CORE END CORE END MIXER END in cycle 23ETEST: .294226365000 CTEST: 2.3441252 LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END FERMI - Error cp: .in.tmp: No such file or directory stop error How many real cores do you have ? Most likely only 4 (the 8 comes from hyperthreading, but for numerical intensive application one should probably not use hyperthreading). So the best performance can probably be reached either by: OMP_NUM_THREADS=2 and 2 lines in .machines or OMP_NUM_THREADS=1 and 4 lines in .machines (it may even depend on the number of k-points in the specific case ..) On 04/16/2013 02:49 PM, pl...@physics.ucdavis.edu wrote: Dear Prof. Blaha, Thank you for the answer. In the meantime I have realized this mistake. I have now all 8 threads practically fully utilized (HT Intel i7 in iMac) for lapw1 and lapw2. It reduced the iteration from approx. 7.2min to 5.5min (compared to utilizing 4 threads only with OMP_NUM_THREADS). I think it solves my problems for now. Again thank you for your support and rapid answers. Regards, Lukasz Your .machines file is wrong. It contains more than one hostname per line (or has a localhost:2) With the proper .machines file, mpirun is not needed: bash: mpirun: command not found .machines -- 1:localhost 1:localhost This file with split the klist into two parts and run two lapw1-jobs simultaneously. On 04/16/2013 11:48 AM, pl...@physics.ucdavis.edu wrote: Hello Prof. Blaha, Prof. Marks, ssh localhost works now without login!! I have more errors now when trying to run parallel mode, see below. In UG there are sections 5.5.1 (k-point parallelization) and 5.5.2 (MPI parallelization). I understand these two modes are separate, and I would like to focus on k-point parallelization for now. I am not sure why there is an error regarding the mpirun. My parallel_options file is now: setenv USE_REMOTE 0 setenv MPI_REMOTE 1 setenv WIEN_GRANULARITY 1 But with other options I have the same error. I would appreciate if there is something obvious which I do wrong. In any case I will continue to work on the issue with my IT department here. Regards, Lukasz LAPW0 END bash: mpirun: command not found real0m0.001s user0m0.000s sys0m0.000s Mo-bulk-so.scf1_1: No such file or directory. ERROR IN OPENING UNIT: 9 FILENAME: ./Mo-bulk-so.vector_1 STATUS: old FORM:unformatted OPEN FAILED Original Message Subject: Re: [Wien] Multicore on i7 iMac Date: Mon, 15 Apr 2013 08:49:39 -0500 From: Laurence Marks l-ma...@northwestern.edu Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at You may also be able to turn off USE_REMOTE and MPI_REMOTE (set both to 0) and/or use something other than ssh to launch processes. On Mon, Apr 15, 2013 at 8:33 AM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: Try it again. I think it ask this disturbing question only once ! otherwise: you must be able to do: ssh localhost and login without any other response. The authenticity of host 'localhost (::1)' can't be established. RSA key fingerprint is 50:c3:da:fa:0c:35:c5:aa:d1:b4:c1:52:a1:18:08:c2. Are you sure you want to continue connecting (yes/no)? yes ^C Original Message Subject: Re: [Wien] Multicore on i7 iMac Date: Mon, 15 Apr 2013 08:16:11 +0200 From: Peter Blaha pbl...@theochem.tuwien.ac.at Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at As you could see from your top command, only 1 core is used. The simplest thing is to set: export
